B-IncStrDB

Investigations of the phase relations among e1, e2 and CĪ structures of Na-rich plagioclase feldspars: a single-crystal X-ray diffraction study

Authors:

Jin, Shiyun; Xu, Huifang

Journal:

Acta Crystallographica Section B 73 992-1006 (2017)

DOI:

https://doi.org/10.1107/S2052520617010976

B-IncStrDB ID: ZhpdbTOrndy Entry date: 2022-01-17 Last revision: 2024-01-02

Download CIF

Open in JSmol

I_7133

Chemical data

Mineral Name: oligoclase [ Help ]

Formula analytical: An20.5 Ab76.7 Or2.8 [ Help ]

Structural Formula Sum: Ca0.207 Na0.793 Si2.79 Al1.21 O8 [ Help ]

Formula weight: 265.53 Da [ Help ]

Compound Source: Mitchell Co., North Carolina [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Space group name (H-M): C-1 [ Help ]

Space group name (Hall): -C [ Help ]

Space group nb.: 2 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,-z
3	x+1/2,y+1/2,z
4	-x+1/2,-y+1/2,-z

a: 8.14340(10) Å [ Help ]

b: 12.82400(10) Å [ Help ]

c: 7.12890(10) Å [ Help ]

α: 93.9212(7) ° [ Help ]

β: 116.5167(9) ° [ Help ]

γ: 89.0357(13) ° [ Help ]

Volume: 664.524(14) Å³ [ Help ]

Z: 4 [ Help ]

μ: 1.061 mm^-1 [ Help ]

Refinement details

Total nb. of reflections: 2017 [ Help ]

Nb. of observed reflections: 1913 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0207 [ Help ]

wR(obs): 0.0913 [ Help ]

R(all): 0.0215 [ Help ]

wR(all): 0.0917 [ Help ]

S(all): 2.01 [ Help ]

S(obs): 2.06 [ Help ]

Nb. of reflections: 2017 [ Help ]

Nb. of parameters: 130 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 50 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.0016I²) [ Help ]

Δ/σ(max): 0.0217 [ Help ]

Δ/σ(mean): 0.0048 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
M2na	Na	0.2742(3)	0.0274(4)	0.1022(5)	Uani	0.0185(7)	4	0.043(12)	d	.	.	.
M2ca	Ca	0.2742(3)	0.0274(4)	0.1022(5)	Uani	0.0185(7)	4	0.207(4)	d	.	.	.
M1na	Na	0.26639(13)	-0.0145(3)	0.1566(4)	Uani	0.0259(7)	4	0.749(12)	d	.	.	.
T1osi	Si	0.49211(5)	0.33412(3)	-0.21125(6)	Uani	0.00733(15)	4	0.2768	d	.	.	.
T1msi	Si	0.50327(5)	0.31813(3)	0.23367(5)	Uani	0.00713(14)	4	0.8574	d	.	.	.
T2osi	Si	0.68850(4)	0.10924(3)	0.31559(5)	Uani	0.00677(14)	4	0.8199	d	.	.	.
T2msi	Si	0.18116(4)	0.38002(3)	0.35806(5)	Uani	0.00668(14)	4	0.8359	d	.	.	.
T1oal	Al	0.49211(5)	0.33412(3)	-0.21125(6)	Uani	0.00733(15)	4	0.7232	d	.	.	.
T1mal	Al	0.50327(5)	0.31813(3)	0.23367(5)	Uani	0.00713(14)	4	0.1426	d	.	.	.
T2oal	Al	0.68850(4)	0.10924(3)	0.31559(5)	Uani	0.00677(14)	4	0.1801	d	.	.	.
T2mal	Al	0.18116(4)	0.38002(3)	0.35806(5)	Uani	0.00668(14)	4	0.1641	d	.	.	.
Oa1	O	0.49504(13)	0.36921(8)	0.02617(15)	Uani	0.0145(4)	4	1	d	.	.	.
Oa2	O	0.58665(12)	-0.00596(7)	0.27893(14)	Uani	0.0102(3)	4	1	d	.	.	.
Obo	O	0.81338(13)	0.10685(8)	0.18986(16)	Uani	0.0127(3)	4	1	d	.	.	.
Obm	O	0.31774(13)	0.35071(8)	0.25126(18)	Uani	0.0160(4)	4	1	d	.	.	.
Oco	O	0.48706(14)	0.20398(9)	-0.27579(15)	Uani	0.0132(3)	4	1	d	.	.	.
Ocm	O	0.51838(13)	0.19061(8)	0.22015(15)	Uani	0.0136(3)	4	1	d	.	.	.
Odo	O	0.29704(13)	0.39113(8)	0.61279(15)	Uani	0.0120(3)	4	1	d	.	.	.
Odm	O	0.68728(13)	0.36710(8)	0.43375(15)	Uani	0.0132(3)	4	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
M2na	Na	0.0096(7)	0.0271(13)	0.0150(8)	0.0027(6)	0.0034(5)	-0.0067(9)
M2ca	Ca	0.0096(7)	0.0271(13)	0.0150(8)	0.0027(6)	0.0034(5)	-0.0067(9)
M1na	Na	0.0050(4)	0.0464(15)	0.0217(8)	-0.0070(4)	0.0051(4)	-0.0248(10)
T1osi	Si	0.00692(19)	0.0095(2)	0.0055(2)	-0.00204(13)	0.00261(14)	0.00005(14)
T1msi	Si	0.00652(18)	0.0097(2)	0.00517(19)	0.00189(13)	0.00265(13)	0.00043(13)
T2osi	Si	0.00600(18)	0.0067(2)	0.00681(19)	-0.00012(12)	0.00222(14)	-0.00008(13)
T2msi	Si	0.00580(18)	0.0076(2)	0.00629(19)	-0.00018(12)	0.00241(14)	0.00035(13)
T1oal	Al	0.00692(19)	0.0095(2)	0.0055(2)	-0.00204(13)	0.00261(14)	0.00005(14)
T1mal	Al	0.00652(18)	0.0097(2)	0.00517(19)	0.00189(13)	0.00265(13)	0.00043(13)
T2oal	Al	0.00600(18)	0.0067(2)	0.00681(19)	-0.00012(12)	0.00222(14)	-0.00008(13)
T2mal	Al	0.00580(18)	0.0076(2)	0.00629(19)	-0.00018(12)	0.00241(14)	0.00035(13)
Oa1	O	0.0181(5)	0.0171(5)	0.0108(5)	0.0006(4)	0.0086(4)	0.0025(4)
Oa2	O	0.0101(4)	0.0102(5)	0.0094(4)	-0.0007(3)	0.0036(3)	0.0012(3)
Obo	O	0.0137(4)	0.0126(5)	0.0135(5)	-0.0007(3)	0.0076(4)	0.0002(4)
Obm	O	0.0128(4)	0.0180(5)	0.0203(5)	0.0007(4)	0.0105(4)	-0.0017(4)
Oco	O	0.0119(4)	0.0160(5)	0.0109(5)	-0.0028(3)	0.0042(4)	-0.0002(4)
Ocm	O	0.0110(4)	0.0151(5)	0.0114(5)	0.0034(3)	0.0024(4)	-0.0008(4)
Odo	O	0.0112(4)	0.0137(5)	0.0082(4)	-0.0007(3)	0.0018(3)	0.0002(3)
Odm	O	0.0111(4)	0.0139(5)	0.0098(4)	-0.0005(3)	0.0006(4)	-0.0017(4)

II_Gem29

Chemical data

Mineral Name: oligoclase [ Help ]

Formula analytical: An26.3 Ab72.1 Or1.6 [ Help ]

Structural Formula Sum: Ca0.256 Na0.744 Si2.74 Al1.26 O8 [ Help ]

Formula weight: 266.31 Da [ Help ]

Compound Source: Tvedestrand, Norway [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Space group name (H-M): C-1 [ Help ]

Space group name (Hall): -C [ Help ]

Space group nb.: 2 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,-z
3	x+1/2,y+1/2,z
4	-x+1/2,-y+1/2,-z

a: 8.14470(10) Å [ Help ]

b: 12.83790(10) Å [ Help ]

c: 7.11930(10) Å [ Help ]

α: 93.7922(7) ° [ Help ]

β: 116.4342(10) ° [ Help ]

γ: 89.5101(13) ° [ Help ]

Volume: 664.929(15) Å³ [ Help ]

Z: 4 [ Help ]

μ: 1.091 mm^-1 [ Help ]

Refinement details

Total nb. of reflections: 2022 [ Help ]

Nb. of observed reflections: 1911 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0215 [ Help ]

wR(obs): 0.0949 [ Help ]

R(all): 0.0225 [ Help ]

wR(all): 0.0953 [ Help ]

S(all): 2.06 [ Help ]

S(obs): 2.11 [ Help ]

Nb. of reflections: 2022 [ Help ]

Nb. of parameters: 130 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 59 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.0016I²) [ Help ]

Δ/σ(max): 0.0389 [ Help ]

Δ/σ(mean): 0.0057 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
M2ca	Ca	0.27294(18)	0.02855(17)	0.1006(3)	Uani	0.0098(10)	4	0.04(3)	d	.	.	.
M2na	Na	0.27294(18)	0.02855(17)	0.1006(3)	Uani	0.0098(10)	4	0.43(5)	d	.	.	.
M1ca	Ca	0.26638(14)	-0.0167(2)	0.1615(3)	Uani	0.0310(8)	4	0.21(3)	d	.	.	.
M1na	Na	0.26638(14)	-0.0167(2)	0.1615(3)	Uani	0.0310(8)	4	0.31(7)	d	.	.	.
T1osi	Si	0.49252(5)	0.33510(3)	-0.21238(6)	Uani	0.00799(15)	4	0.3841	d	.	.	.
T1msi	Si	0.50329(5)	0.31743(3)	0.23261(5)	Uani	0.00800(14)	4	0.7967	d	.	.	.
T2osi	Si	0.68730(5)	0.10885(3)	0.31598(5)	Uani	0.00746(14)	4	0.783	d	.	.	.
T2msi	Si	0.18106(5)	0.37943(3)	0.35734(5)	Uani	0.00731(14)	4	0.7763	d	.	.	.
T1oal	Al	0.49252(5)	0.33510(3)	-0.21238(6)	Uani	0.00799(15)	4	0.6159	d	.	.	.
T1mal	Al	0.50329(5)	0.31743(3)	0.23261(5)	Uani	0.00800(14)	4	0.2033	d	.	.	.
T2oal	Al	0.68730(5)	0.10885(3)	0.31598(5)	Uani	0.00746(14)	4	0.217	d	.	.	.
T2mal	Al	0.18106(5)	0.37943(3)	0.35734(5)	Uani	0.00731(14)	4	0.2237	d	.	.	.
Oa1	O	0.49571(14)	0.36919(8)	0.02410(15)	Uani	0.0165(4)	4	1	d	.	.	.
Oa2	O	0.58470(13)	-0.00693(7)	0.27829(14)	Uani	0.0110(3)	4	1	d	.	.	.
Obo	O	0.81350(14)	0.10582(8)	0.18946(16)	Uani	0.0142(4)	4	1	d	.	.	.
Obm	O	0.31669(14)	0.35083(8)	0.24855(18)	Uani	0.0177(4)	4	1	d	.	.	.
Oco	O	0.48667(14)	0.20635(8)	-0.27808(15)	Uani	0.0143(3)	4	1	d	.	.	.
Ocm	O	0.51677(14)	0.18928(9)	0.21771(15)	Uani	0.0157(4)	4	1	d	.	.	.
Odo	O	0.29910(14)	0.39145(8)	0.61431(15)	Uani	0.0130(3)	4	1	d	.	.	.
Odm	O	0.68827(14)	0.36682(8)	0.43279(16)	Uani	0.0150(3)	4	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
M2ca	Ca	0.0022(14)	0.0161(15)	0.0067(14)	0.0029(4)	-0.0010(7)	-0.0073(6)
M2na	Na	0.0022(14)	0.0161(15)	0.0067(14)	0.0029(4)	-0.0010(7)	-0.0073(6)
M1ca	Ca	0.0114(10)	0.0519(14)	0.0258(11)	-0.0078(5)	0.0079(6)	-0.0223(9)
M1na	Na	0.0114(10)	0.0519(14)	0.0258(11)	-0.0078(5)	0.0079(6)	-0.0223(9)
T1osi	Si	0.0079(2)	0.0098(2)	0.0059(2)	-0.00226(14)	0.00276(15)	0.00069(14)
T1msi	Si	0.00787(19)	0.01043(19)	0.00547(19)	0.00241(13)	0.00277(15)	0.00090(13)
T2osi	Si	0.00738(19)	0.00687(18)	0.00725(19)	-0.00012(13)	0.00249(15)	0.00021(13)
T2msi	Si	0.00689(19)	0.00788(19)	0.00677(20)	-0.00027(13)	0.00263(15)	0.00082(13)
T1oal	Al	0.0079(2)	0.0098(2)	0.0059(2)	-0.00226(14)	0.00276(15)	0.00069(14)
T1mal	Al	0.00787(19)	0.01043(19)	0.00547(19)	0.00241(13)	0.00277(15)	0.00090(13)
T2oal	Al	0.00738(19)	0.00687(18)	0.00725(19)	-0.00012(13)	0.00249(15)	0.00021(13)
T2mal	Al	0.00689(19)	0.00788(19)	0.00677(20)	-0.00027(13)	0.00263(15)	0.00082(13)
Oa1	O	0.0212(5)	0.0198(5)	0.0114(5)	0.0013(4)	0.0095(4)	0.0034(4)
Oa2	O	0.0116(4)	0.0106(4)	0.0095(4)	-0.0013(3)	0.0034(4)	0.0018(3)
Obo	O	0.0164(5)	0.0125(4)	0.0154(5)	-0.0005(4)	0.0088(4)	0.0003(4)
Obm	O	0.0155(5)	0.0187(5)	0.0222(5)	0.0006(4)	0.0118(4)	-0.0020(4)
Oco	O	0.0137(5)	0.0169(5)	0.0114(5)	-0.0030(4)	0.0047(4)	0.0007(4)
Ocm	O	0.0130(5)	0.0183(5)	0.0111(5)	0.0047(4)	0.0015(4)	-0.0013(4)
Odo	O	0.0130(5)	0.0140(4)	0.0088(5)	-0.0007(3)	0.0020(4)	0.0011(3)
Odm	O	0.0127(5)	0.0155(5)	0.0111(5)	-0.0002(4)	0.0006(4)	-0.0024(4)

III_97490

Chemical data

Mineral Name: oligoclase [ Help ]

Formula analytical: An27 Ab71 Or2 [ Help ]

Structural Formula Sum: Ca0.283 Na0.717 Si2.73 Al1.27 O8 [ Help ]

Formula weight: 266.75 Da [ Help ]

Compound Source: Head of Little Rock Creek, Mitchell Co., North Carolina [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Space group name (H-M): C-1 [ Help ]

Space group name (Hall): -C [ Help ]

Space group nb.: 2 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,-z
3	x+1/2,y+1/2,z
4	-x+1/2,-y+1/2,-z

a: 8.1531(2) Å [ Help ]

b: 12.83350(10) Å [ Help ]

c: 7.12140(10) Å [ Help ]

α: 93.7968(8) ° [ Help ]

β: 116.4428(12) ° [ Help ]

γ: 89.3031(14) ° [ Help ]

Volume: 665.59(2) Å³ [ Help ]

Z: 4 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 1.109 mm^-1 [ Help ]

Refinement details

Total nb. of reflections: 2025 [ Help ]

Nb. of observed reflections: 1865 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0215 [ Help ]

wR(obs): 0.0866 [ Help ]

R(all): 0.0235 [ Help ]

wR(all): 0.0873 [ Help ]

S(all): 1.78 [ Help ]

S(obs): 1.84 [ Help ]

Nb. of reflections: 2025 [ Help ]

Nb. of parameters: 130 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 59 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.0016I²) [ Help ]

Δ/σ(max): 0.0217 [ Help ]

Δ/σ(mean): 0.0031 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
M2ca	Ca	0.2729(2)	0.0269(3)	0.1027(4)	Uani	0.0120(11)	4	0.04(3)	d	.	.	.
M2na	Na	0.2729(2)	0.0269(3)	0.1027(4)	Uani	0.0120(11)	4	0.43(6)	d	.	.	.
M1ca	Ca	0.26680(15)	-0.0175(3)	0.1616(4)	Uani	0.0294(8)	4	0.25(3)	d	.	.	.
M1na	Na	0.26680(15)	-0.0175(3)	0.1616(4)	Uani	0.0294(8)	4	0.28(7)	d	.	.	.
T1osi	Si	0.49237(5)	0.33447(3)	-0.21207(6)	Uani	0.00824(15)	4	0.3431	d	.	.	.
T1msi	Si	0.50316(5)	0.31773(3)	0.23291(6)	Uani	0.00797(14)	4	0.815	d	.	.	.
T2osi	Si	0.68803(5)	0.10916(3)	0.31617(6)	Uani	0.00752(14)	4	0.7822	d	.	.	.
T2msi	Si	0.18121(5)	0.37967(3)	0.35733(6)	Uani	0.00742(14)	4	0.7896	d	.	.	.
T1oal	Al	0.49237(5)	0.33447(3)	-0.21207(6)	Uani	0.00824(15)	4	0.6568	d	.	.	.
T1mal	Al	0.50316(5)	0.31773(3)	0.23291(6)	Uani	0.00797(14)	4	0.185	d	.	.	.
T2oal	Al	0.68803(5)	0.10916(3)	0.31617(6)	Uani	0.00752(14)	4	0.2178	d	.	.	.
T2mal	Al	0.18121(5)	0.37967(3)	0.35733(6)	Uani	0.00742(14)	4	0.2104	d	.	.	.
Oa1	O	0.49514(16)	0.36924(8)	0.02455(16)	Uani	0.0164(4)	4	1	d	.	.	.
Oa2	O	0.58559(14)	-0.00645(7)	0.27861(15)	Uani	0.0111(3)	4	1	d	.	.	.
Obo	O	0.81361(15)	0.10651(8)	0.18982(17)	Uani	0.0142(4)	4	1	d	.	.	.
Obm	O	0.31710(15)	0.35092(9)	0.24950(19)	Uani	0.0178(4)	4	1	d	.	.	.
Oco	O	0.48682(15)	0.20523(9)	-0.27652(16)	Uani	0.0146(4)	4	1	d	.	.	.
Ocm	O	0.51759(15)	0.18995(9)	0.21920(16)	Uani	0.0154(4)	4	1	d	.	.	.
Odo	O	0.29852(15)	0.39101(8)	0.61378(16)	Uani	0.0132(4)	4	1	d	.	.	.
Odm	O	0.68764(15)	0.36716(8)	0.43236(17)	Uani	0.0149(4)	4	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
M2ca	Ca	0.0022(15)	0.0198(17)	0.0091(16)	0.0035(5)	-0.0005(8)	-0.0085(7)
M2na	Na	0.0022(15)	0.0198(17)	0.0091(16)	0.0035(5)	-0.0005(8)	-0.0085(7)
M1ca	Ca	0.0121(10)	0.0487(15)	0.0243(11)	-0.0074(5)	0.0081(6)	-0.0206(10)
M1na	Na	0.0121(10)	0.0487(15)	0.0243(11)	-0.0074(5)	0.0081(6)	-0.0206(10)
T1osi	Si	0.0082(2)	0.01046(20)	0.00612(20)	-0.00223(14)	0.00314(15)	0.00062(14)
T1msi	Si	0.00770(19)	0.01061(19)	0.00570(18)	0.00233(13)	0.00312(14)	0.00058(13)
T2osi	Si	0.00727(19)	0.00738(18)	0.00744(19)	-0.00016(13)	0.00292(15)	-0.00004(13)
T2msi	Si	0.00701(19)	0.00821(18)	0.00692(19)	-0.00029(13)	0.00296(15)	0.00077(13)
T1oal	Al	0.0082(2)	0.01046(20)	0.00612(20)	-0.00223(14)	0.00314(15)	0.00062(14)
T1mal	Al	0.00770(19)	0.01061(19)	0.00570(18)	0.00233(13)	0.00312(14)	0.00058(13)
T2oal	Al	0.00727(19)	0.00738(18)	0.00744(19)	-0.00016(13)	0.00292(15)	-0.00004(13)
T2mal	Al	0.00701(19)	0.00821(18)	0.00692(19)	-0.00029(13)	0.00296(15)	0.00077(13)
Oa1	O	0.0214(6)	0.0203(5)	0.0109(5)	0.0010(4)	0.0100(5)	0.0034(4)
Oa2	O	0.0116(5)	0.0111(4)	0.0100(5)	-0.0009(3)	0.0039(4)	0.0017(3)
Obo	O	0.0159(5)	0.0137(5)	0.0153(5)	-0.0009(4)	0.0092(4)	0.0002(4)
Obm	O	0.0147(5)	0.0195(5)	0.0228(6)	0.0007(4)	0.0121(5)	-0.0018(4)
Oco	O	0.0138(5)	0.0178(5)	0.0119(5)	-0.0031(4)	0.0053(4)	0.0007(4)
Ocm	O	0.0126(5)	0.0177(5)	0.0121(5)	0.0047(4)	0.0026(4)	-0.0015(4)
Odo	O	0.0128(5)	0.0150(5)	0.0090(5)	-0.0013(4)	0.0022(4)	0.0011(4)
Odm	O	0.0125(5)	0.0152(5)	0.0115(5)	0.0002(4)	0.0008(4)	-0.0018(4)

IV_1974

Chemical data

Mineral Name: andesine [ Help ]

Formula analytical: An32 [ Help ]

Structural Formula Sum: Ca0.325 Na0.675 Si2.68 Al1.32 O8 [ Help ]

Formula weight: 267.41 Da [ Help ]

Compound Source: Skaergaard [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,-x3,-x4
3	x1+1/2,x2+1/2,x3,x4+1/2
4	-x1+1/2,-x2+1/2,-x3,-x4+1/2
5	x1,x2,x3+1/2,x4+1/2
6	-x1,-x2,-x3+1/2,-x4+1/2
7	x1+1/2,x2+1/2,x3+1/2,x4
8	-x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.1512(2) Å [ Help ]

b: 12.84520(10) Å [ Help ]

c: 14.2252(2) Å [ Help ]

α: 93.7200(7) ° [ Help ]

β: 116.3894(11) ° [ Help ]

γ: 89.6145(14) ° [ Help ]

Volume: 1331.01(4) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.1107(11)	-0.0031(11)	-0.3410(10)

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 1.136 mm^-1 [ Help ]

Refinement details

Total nb. of reflections: 6085 [ Help ]

Nb. of observed reflections: 2446 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0280 [ Help ]

wR(obs): 0.1009 [ Help ]

R(all): 0.0495 [ Help ]

wR(all): 0.1078 [ Help ]

S(all): 1.36 [ Help ]

S(obs): 2.12 [ Help ]

Nb. of reflections: 6085 [ Help ]

Nb. of parameters: 382 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 175 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.0016I²) [ Help ]

Δ/σ(max): 0.0469 [ Help ]

Δ/σ(mean): 0.0044 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
M1na	Na	0.26654(10)	-0.01727(17)	0.08166(11)	Uani	0.0319(6)	8	0.28(4)	d	.	.	.
M1ca	Ca	0.26654(10)	-0.01727(17)	0.08166(11)	Uani	0.0319(6)	8	0.23(2)	d	.	.	.
M2na	Na	0.27247(11)	0.02831(11)	0.05041(9)	Uani	0.0129(7)	8	0.40(4)	d	.	.	.
M2ca	Ca	0.27247(11)	0.02831(11)	0.05041(9)	Uani	0.0129(7)	8	0.092(3)	d	.	.	.
T1osi	Si	0.49288(4)	0.33498(2)	-0.106394(19)	Uani	0.00856(10)	8	0.4058	d	.	.	.
T1msi	Si	0.50313(3)	0.31722(2)	0.116130(18)	Uani	0.00888(9)	8	0.7717	d	.	.	.
T2osi	Si	0.68713(3)	0.108896(19)	0.158155(18)	Uani	0.00842(9)	8	0.7517	d	.	.	.
T2msi	Si	0.18119(3)	0.379337(19)	0.178536(18)	Uani	0.00817(9)	8	0.7509	d	.	.	.
T1oal	Al	0.49288(4)	0.33498(2)	-0.106394(19)	Uani	0.00856(10)	8	0.5942	d	.	.	.
T1mal	Al	0.50313(3)	0.31722(2)	0.116130(18)	Uani	0.00888(9)	8	0.2283	d	.	.	.
T2oal	Al	0.68713(3)	0.108896(19)	0.158155(18)	Uani	0.00842(9)	8	0.2483	d	.	.	.
T2mal	Al	0.18119(3)	0.379337(19)	0.178536(18)	Uani	0.00817(9)	8	0.2491	d	.	.	.
Oa1	O	0.49547(11)	0.36920(6)	0.01143(5)	Uani	0.0184(3)	8	1	d	.	.	.
Oa2	O	0.58433(9)	-0.00704(5)	0.13931(5)	Uani	0.0125(2)	8	1	d	.	.	.
Obo	O	0.81392(10)	0.10584(6)	0.09486(6)	Uani	0.0160(3)	8	1	d	.	.	.
Obm	O	0.31649(11)	0.35112(6)	0.12398(6)	Uani	0.0197(3)	8	1	d	.	.	.
Oco	O	0.48660(10)	0.20695(6)	-0.13900(5)	Uani	0.0162(2)	8	1	d	.	.	.
Ocm	O	0.51673(10)	0.18914(6)	0.10856(5)	Uani	0.0174(2)	8	1	d	.	.	.
Odo	O	0.29986(10)	0.39140(6)	0.30729(5)	Uani	0.0144(2)	8	1	d	.	.	.
Odm	O	0.68816(10)	0.36691(6)	0.21591(6)	Uani	0.0169(2)	8	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
M1na	Na	0.0131(7)	0.0550(11)	0.0238(8)	-0.0082(3)	0.0078(4)	-0.0217(6)
M1ca	Ca	0.0131(7)	0.0550(11)	0.0238(8)	-0.0082(3)	0.0078(4)	-0.0217(6)
M2na	Na	0.0045(9)	0.0192(10)	0.0093(9)	0.0031(3)	-0.0009(5)	-0.0078(4)
M2ca	Ca	0.0045(9)	0.0192(10)	0.0093(9)	0.0031(3)	-0.0009(5)	-0.0078(4)
T1osi	Si	0.00888(14)	0.01090(14)	0.00528(13)	-0.00294(10)	0.00255(10)	0.00059(9)
T1msi	Si	0.00899(13)	0.01168(13)	0.00545(12)	0.00260(9)	0.00279(10)	0.00063(9)
T2osi	Si	0.00848(13)	0.00831(13)	0.00731(13)	0.00001(9)	0.00254(10)	-0.00010(9)
T2msi	Si	0.00806(13)	0.00886(13)	0.00684(13)	-0.00047(9)	0.00260(10)	0.00072(9)
T1oal	Al	0.00888(14)	0.01090(14)	0.00528(13)	-0.00294(10)	0.00255(10)	0.00059(9)
T1mal	Al	0.00899(13)	0.01168(13)	0.00545(12)	0.00260(9)	0.00279(10)	0.00063(9)
T2oal	Al	0.00848(13)	0.00831(13)	0.00731(13)	0.00001(9)	0.00254(10)	-0.00010(9)
T2mal	Al	0.00806(13)	0.00886(13)	0.00684(13)	-0.00047(9)	0.00260(10)	0.00072(9)
Oa1	O	0.0252(4)	0.0219(4)	0.0119(3)	0.0019(3)	0.0111(3)	0.0042(3)
Oa2	O	0.0127(3)	0.0129(3)	0.0103(3)	-0.0008(2)	0.0036(2)	0.0016(2)
Obo	O	0.0189(4)	0.0141(3)	0.0171(3)	-0.0002(3)	0.0101(3)	0.0007(3)
Obm	O	0.0175(4)	0.0204(4)	0.0246(4)	0.0005(3)	0.0129(3)	-0.0024(3)
Oco	O	0.0156(3)	0.0190(4)	0.0130(3)	-0.0038(3)	0.0056(3)	0.0009(3)
Ocm	O	0.0152(3)	0.0203(4)	0.0117(3)	0.0051(3)	0.0018(3)	-0.0020(2)
Odo	O	0.0145(3)	0.0153(3)	0.0097(3)	-0.0007(3)	0.0019(2)	0.0011(2)
Odm	O	0.0143(3)	0.0166(3)	0.0134(3)	0.0006(3)	0.0009(3)	-0.0022(2)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_1
1	1

Table: (Show/hide table) [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label	_jana_atom_site_occ_Fourier_absolute
T1osi	0.4058
T1msi	0.7717
T2osi	0.7517
T2msi	0.7509
T1oal	0.5942
T1mal	0.2283
T2oal	0.2483
T2mal	0.2491

Definition of the occupation Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Wave vector code
T1osio1	T1osi	1
T1msio1	T1msi	1
T2osio1	T2osi	1
T2msio1	T2msi	1
T1oalo1	T1oal	1
T1malo1	T1mal	1
T2oalo1	T2oal	1
T2malo1	T2mal	1

Occupation Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
T1osio1	0.0407	-0.0026
T1msio1	-0.0264	0.0299
T2osio1	0.0196	-0.0037
T2msio1	0.0402	0.0079
T1oalo1	-0.0407	0.0026
T1malo1	0.0264	-0.0299
T2oalo1	-0.0196	0.0037
T2malo1	-0.0402	-0.0079

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
M1nax1	M1na	x	1
M1nay1	M1na	y	1
M1naz1	M1na	z	1
M1cax1	M1ca	x	1
M1cay1	M1ca	y	1
M1caz1	M1ca	z	1
M2nax1	M2na	x	1
M2nay1	M2na	y	1
M2naz1	M2na	z	1
M2cax1	M2ca	x	1
M2cay1	M2ca	y	1
M2caz1	M2ca	z	1
T1osix1	T1osi	x	1
T1osiy1	T1osi	y	1
T1osiz1	T1osi	z	1
T1msix1	T1msi	x	1
T1msiy1	T1msi	y	1
T1msiz1	T1msi	z	1
T2osix1	T2osi	x	1
T2osiy1	T2osi	y	1
T2osiz1	T2osi	z	1
T2msix1	T2msi	x	1
T2msiy1	T2msi	y	1
T2msiz1	T2msi	z	1
T1oalx1	T1oal	x	1
T1oaly1	T1oal	y	1
T1oalz1	T1oal	z	1
T1malx1	T1mal	x	1
T1maly1	T1mal	y	1
T1malz1	T1mal	z	1
T2oalx1	T2oal	x	1
T2oaly1	T2oal	y	1
T2oalz1	T2oal	z	1
T2malx1	T2mal	x	1
T2maly1	T2mal	y	1
T2malz1	T2mal	z	1
Oa1x1	Oa1	x	1
Oa1y1	Oa1	y	1
Oa1z1	Oa1	z	1
Oa2x1	Oa2	x	1
Oa2y1	Oa2	y	1
Oa2z1	Oa2	z	1
Obox1	Obo	x	1
Oboy1	Obo	y	1
Oboz1	Obo	z	1
Obmx1	Obm	x	1
Obmy1	Obm	y	1
Obmz1	Obm	z	1
Ocox1	Oco	x	1
Ocoy1	Oco	y	1
Ocoz1	Oco	z	1
Ocmx1	Ocm	x	1
Ocmy1	Ocm	y	1
Ocmz1	Ocm	z	1
Odox1	Odo	x	1
Odoy1	Odo	y	1
Odoz1	Odo	z	1
Odmx1	Odm	x	1
Odmy1	Odm	y	1
Odmz1	Odm	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1nax1	-0.0008(2)	0.0003(2)
M1nay1	0.00146(12)	-0.00419(11)
M1naz1	-0.00076(12)	0.00118(12)
M1cax1	-0.0008(2)	0.0003(2)
M1cay1	0.00146(12)	-0.00419(11)
M1caz1	-0.00076(12)	0.00118(12)
M2nax1	-0.0010(2)	0.0005(2)
M2nay1	-0.00002(10)	-0.00059(11)
M2naz1	-0.00010(12)	0.00040(13)
M2cax1	-0.0010(2)	0.0005(2)
M2cay1	-0.00002(10)	-0.00059(11)
M2caz1	-0.00010(12)	0.00040(13)
T1osix1	-0.00043(7)	-0.00111(7)
T1osiy1	0.00023(3)	0.00167(3)
T1osiz1	0.00026(4)	0.00021(4)
T1msix1	-0.00027(7)	0.00122(7)
T1msiy1	-0.00001(3)	0.00157(3)
T1msiz1	0.00027(4)	-0.00019(4)
T2osix1	-0.00065(7)	0.00046(7)
T2osiy1	-0.00031(3)	0.00099(3)
T2osiz1	0.00004(4)	-0.00030(4)
T2msix1	-0.00014(7)	0.00077(7)
T2msiy1	0.00024(3)	-0.00124(3)
T2msiz1	0.00013(4)	-0.00007(4)
T1oalx1	-0.00043(7)	-0.00111(7)
T1oaly1	0.00023(3)	0.00167(3)
T1oalz1	0.00026(4)	0.00021(4)
T1malx1	-0.00027(7)	0.00122(7)
T1maly1	-0.00001(3)	0.00157(3)
T1malz1	0.00027(4)	-0.00019(4)
T2oalx1	-0.00065(7)	0.00046(7)
T2oaly1	-0.00031(3)	0.00099(3)
T2oalz1	0.00004(4)	-0.00030(4)
T2malx1	-0.00014(7)	0.00077(7)
T2maly1	0.00024(3)	-0.00124(3)
T2malz1	0.00013(4)	-0.00007(4)
Oa1x1	-0.00088(18)	-0.00006(18)
Oa1y1	-0.00020(8)	0.00225(8)
Oa1z1	0.00007(9)	0.00025(9)
Oa2x1	-0.00066(17)	-0.00070(16)
Oa2y1	0.00004(7)	0.00138(7)
Oa2z1	0.00004(9)	-0.00001(9)
Obox1	-0.00086(17)	0.00062(17)
Oboy1	-0.00024(8)	-0.00100(8)
Oboz1	0.00006(10)	-0.00001(10)
Obmx1	-0.00012(18)	0.00151(18)
Obmy1	-0.00008(8)	-0.00019(8)
Obmz1	0.00076(10)	0.00055(10)
Ocox1	0.00062(18)	-0.00152(17)
Ocoy1	0.00068(8)	0.00152(8)
Ocoz1	0.00025(10)	0.00038(10)
Ocmx1	-0.00036(18)	0.00189(17)
Ocmy1	-0.00042(8)	0.00199(8)
Ocmz1	0.00004(10)	-0.00082(9)
Odox1	-0.00075(17)	0.00076(17)
Odoy1	0.00010(8)	-0.00149(7)
Odoz1	-0.00014(9)	0.00016(9)
Odmx1	0.00079(17)	0.00020(17)
Odmy1	0.00003(8)	0.00139(8)
Odmz1	0.00032(9)	-0.00013(9)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
M1naU111	M1na	U11	1
M1naU221	M1na	U22	1
M1naU331	M1na	U33	1
M1naU121	M1na	U12	1
M1naU131	M1na	U13	1
M1naU231	M1na	U23	1
M1caU111	M1ca	U11	1
M1caU221	M1ca	U22	1
M1caU331	M1ca	U33	1
M1caU121	M1ca	U12	1
M1caU131	M1ca	U13	1
M1caU231	M1ca	U23	1
M2naU111	M2na	U11	1
M2naU221	M2na	U22	1
M2naU331	M2na	U33	1
M2naU121	M2na	U12	1
M2naU131	M2na	U13	1
M2naU231	M2na	U23	1
M2caU111	M2ca	U11	1
M2caU221	M2ca	U22	1
M2caU331	M2ca	U33	1
M2caU121	M2ca	U12	1
M2caU131	M2ca	U13	1
M2caU231	M2ca	U23	1
T1osiU111	T1osi	U11	1
T1osiU221	T1osi	U22	1
T1osiU331	T1osi	U33	1
T1osiU121	T1osi	U12	1
T1osiU131	T1osi	U13	1
T1osiU231	T1osi	U23	1
T1msiU111	T1msi	U11	1
T1msiU221	T1msi	U22	1
T1msiU331	T1msi	U33	1
T1msiU121	T1msi	U12	1
T1msiU131	T1msi	U13	1
T1msiU231	T1msi	U23	1
T2osiU111	T2osi	U11	1
T2osiU221	T2osi	U22	1
T2osiU331	T2osi	U33	1
T2osiU121	T2osi	U12	1
T2osiU131	T2osi	U13	1
T2osiU231	T2osi	U23	1
T2msiU111	T2msi	U11	1
T2msiU221	T2msi	U22	1
T2msiU331	T2msi	U33	1
T2msiU121	T2msi	U12	1
T2msiU131	T2msi	U13	1
T2msiU231	T2msi	U23	1
T1oalU111	T1oal	U11	1
T1oalU221	T1oal	U22	1
T1oalU331	T1oal	U33	1
T1oalU121	T1oal	U12	1
T1oalU131	T1oal	U13	1
T1oalU231	T1oal	U23	1
T1malU111	T1mal	U11	1
T1malU221	T1mal	U22	1
T1malU331	T1mal	U33	1
T1malU121	T1mal	U12	1
T1malU131	T1mal	U13	1
T1malU231	T1mal	U23	1
T2oalU111	T2oal	U11	1
T2oalU221	T2oal	U22	1
T2oalU331	T2oal	U33	1
T2oalU121	T2oal	U12	1
T2oalU131	T2oal	U13	1
T2oalU231	T2oal	U23	1
T2malU111	T2mal	U11	1
T2malU221	T2mal	U22	1
T2malU331	T2mal	U33	1
T2malU121	T2mal	U12	1
T2malU131	T2mal	U13	1
T2malU231	T2mal	U23	1
Oa1U111	Oa1	U11	1
Oa1U221	Oa1	U22	1
Oa1U331	Oa1	U33	1
Oa1U121	Oa1	U12	1
Oa1U131	Oa1	U13	1
Oa1U231	Oa1	U23	1
Oa2U111	Oa2	U11	1
Oa2U221	Oa2	U22	1
Oa2U331	Oa2	U33	1
Oa2U121	Oa2	U12	1
Oa2U131	Oa2	U13	1
Oa2U231	Oa2	U23	1
OboU111	Obo	U11	1
OboU221	Obo	U22	1
OboU331	Obo	U33	1
OboU121	Obo	U12	1
OboU131	Obo	U13	1
OboU231	Obo	U23	1
ObmU111	Obm	U11	1
ObmU221	Obm	U22	1
ObmU331	Obm	U33	1
ObmU121	Obm	U12	1
ObmU131	Obm	U13	1
ObmU231	Obm	U23	1
OcoU111	Oco	U11	1
OcoU221	Oco	U22	1
OcoU331	Oco	U33	1
OcoU121	Oco	U12	1
OcoU131	Oco	U13	1
OcoU231	Oco	U23	1
OcmU111	Ocm	U11	1
OcmU221	Ocm	U22	1
OcmU331	Ocm	U33	1
OcmU121	Ocm	U12	1
OcmU131	Ocm	U13	1
OcmU231	Ocm	U23	1
OdoU111	Odo	U11	1
OdoU221	Odo	U22	1
OdoU331	Odo	U33	1
OdoU121	Odo	U12	1
OdoU131	Odo	U13	1
OdoU231	Odo	U23	1
OdmU111	Odm	U11	1
OdmU221	Odm	U22	1
OdmU331	Odm	U33	1
OdmU121	Odm	U12	1
OdmU131	Odm	U13	1
OdmU231	Odm	U23	1

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1naU111	0.0005(7)	-0.0042(7)
M1naU221	0.0012(10)	-0.0155(10)
M1naU331	-0.0005(9)	-0.0032(9)
M1naU121	0.0008(7)	-0.0005(7)
M1naU131	-0.0005(7)	-0.0007(7)
M1naU231	0.0012(6)	0.0017(7)
M1caU111	0.0005(7)	-0.0042(7)
M1caU221	0.0012(10)	-0.0155(10)
M1caU331	-0.0005(9)	-0.0032(9)
M1caU121	0.0008(7)	-0.0005(7)
M1caU131	-0.0005(7)	-0.0007(7)
M1caU231	0.0012(6)	0.0017(7)
M2naU111	-0.0022(7)	0.0058(7)
M2naU221	-0.0020(8)	0.0071(8)
M2naU331	-0.0033(8)	0.0078(8)
M2naU121	-0.0001(6)	0.0005(6)
M2naU131	-0.0010(6)	0.0022(6)
M2naU231	0.0005(5)	0.0001(6)
M2caU111	-0.0022(7)	0.0058(7)
M2caU221	-0.0020(8)	0.0071(8)
M2caU331	-0.0033(8)	0.0078(8)
M2caU121	-0.0001(6)	0.0005(6)
M2caU131	-0.0010(6)	0.0022(6)
M2caU231	0.0005(5)	0.0001(6)
T1osiU111	-0.0002(3)	0.0002(3)
T1osiU221	0.0002(2)	-0.0002(2)
T1osiU331	0.0001(2)	0.0002(3)
T1osiU121	-0.00023(19)	0.00027(19)
T1osiU131	0.0002(2)	0.0003(2)
T1osiU231	-0.00023(18)	-0.00029(18)
T1msiU111	0.0002(3)	0.0001(3)
T1msiU221	0.0001(2)	0.0003(2)
T1msiU331	0.0000(2)	0.0003(2)
T1msiU121	0.00006(19)	0.00039(19)
T1msiU131	0.0000(2)	0.0003(2)
T1msiU231	0.00010(18)	0.00023(18)
T2osiU111	0.0001(3)	-0.0002(3)
T2osiU221	0.0002(2)	0.0001(2)
T2osiU331	0.0003(2)	-0.0002(2)
T2osiU121	0.00000(18)	-0.00040(18)
T2osiU131	0.0001(2)	-0.0002(2)
T2osiU231	-0.00007(17)	-0.00027(17)
T2msiU111	0.0002(3)	0.0002(3)
T2msiU221	-0.0003(2)	-0.0003(2)
T2msiU331	0.0004(2)	0.0001(2)
T2msiU121	0.00011(18)	0.00036(18)
T2msiU131	0.0001(2)	0.0002(2)
T2msiU231	-0.00001(17)	0.00028(17)
T1oalU111	-0.0002(3)	0.0002(3)
T1oalU221	0.0002(2)	-0.0002(2)
T1oalU331	0.0001(2)	0.0002(3)
T1oalU121	-0.00023(19)	0.00027(19)
T1oalU131	0.0002(2)	0.0003(2)
T1oalU231	-0.00023(18)	-0.00029(18)
T1malU111	0.0002(3)	0.0001(3)
T1malU221	0.0001(2)	0.0003(2)
T1malU331	0.0000(2)	0.0003(2)
T1malU121	0.00006(19)	0.00039(19)
T1malU131	0.0000(2)	0.0003(2)
T1malU231	0.00010(18)	0.00023(18)
T2oalU111	0.0001(3)	-0.0002(3)
T2oalU221	0.0002(2)	0.0001(2)
T2oalU331	0.0003(2)	-0.0002(2)
T2oalU121	0.00000(18)	-0.00040(18)
T2oalU131	0.0001(2)	-0.0002(2)
T2oalU231	-0.00007(17)	-0.00027(17)
T2malU111	0.0002(3)	0.0002(3)
T2malU221	-0.0003(2)	-0.0003(2)
T2malU331	0.0004(2)	0.0001(2)
T2malU121	0.00011(18)	0.00036(18)
T2malU131	0.0001(2)	0.0002(2)
T2malU231	-0.00001(17)	0.00028(17)
Oa1U111	-0.0003(8)	0.0011(8)
Oa1U221	-0.0002(6)	0.0016(6)
Oa1U331	-0.0002(7)	-0.0003(7)
Oa1U121	-0.0004(5)	0.0005(5)
Oa1U131	0.0002(7)	0.0000(7)
Oa1U231	-0.0006(5)	0.0001(5)
Oa2U111	0.0000(7)	-0.0009(7)
Oa2U221	-0.0005(5)	0.0003(5)
Oa2U331	0.0001(6)	0.0001(6)
Oa2U121	-0.0006(5)	0.0007(5)
Oa2U131	-0.0002(6)	0.0002(6)
Oa2U231	-0.0006(4)	0.0006(4)
OboU111	0.0010(8)	0.0000(8)
OboU221	-0.0005(5)	0.0002(5)
OboU331	0.0005(7)	0.0000(7)
OboU121	0.0006(5)	0.0000(5)
OboU131	0.0004(6)	0.0002(6)
OboU231	0.0007(5)	-0.0002(5)
ObmU111	0.0006(8)	0.0005(8)
ObmU221	-0.0010(6)	0.0013(6)
ObmU331	0.0002(8)	0.0010(8)
ObmU121	-0.0006(5)	-0.0007(5)
ObmU131	0.0004(7)	0.0018(7)
ObmU231	0.0003(5)	0.0008(5)
OcoU111	0.0003(7)	0.0002(8)
OcoU221	0.0005(6)	-0.0011(6)
OcoU331	0.0004(7)	-0.0006(7)
OcoU121	0.0001(5)	-0.0003(5)
OcoU131	0.0005(6)	0.0002(6)
OcoU231	-0.0001(5)	-0.0005(5)
OcmU111	0.0002(7)	-0.0005(8)
OcmU221	0.0006(6)	0.0007(6)
OcmU331	0.0003(7)	0.0002(7)
OcmU121	0.0000(5)	0.0004(5)
OcmU131	0.0003(6)	-0.0004(6)
OcmU231	-0.0006(5)	0.0003(5)
OdoU111	-0.0005(7)	0.0011(7)
OdoU221	0.0000(5)	-0.0002(5)
OdoU331	0.0001(6)	0.0005(7)
OdoU121	0.0002(5)	-0.0009(5)
OdoU131	0.0000(6)	0.0009(6)
OdoU231	-0.0002(5)	-0.0004(5)
OdmU111	0.0005(8)	-0.0001(7)
OdmU221	-0.0003(6)	0.0004(5)
OdmU331	0.0004(7)	0.0002(7)
OdmU121	-0.0008(5)	-0.0001(5)
OdmU131	0.0009(6)	-0.0013(6)
OdmU231	-0.0004(5)	-0.0010(5)

V_91315c

Chemical data

Mineral Name: andesine [ Help ]

Formula analytical: An35 Ab64 Or1 [ Help ]

Structural Formula Sum: Ca0.35 Na0.65 Si2.65 Al1.35 O8 [ Help ]

Formula weight: 267.82 Da [ Help ]

Compound Source: North Mine, Broken Hill, New South Wales [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,-x3,-x4
3	x1+1/2,x2+1/2,x3,x4+1/2
4	-x1+1/2,-x2+1/2,-x3,-x4+1/2
5	x1,x2,x3+1/2,x4+1/2
6	-x1,-x2,-x3+1/2,-x4+1/2
7	x1+1/2,x2+1/2,x3+1/2,x4
8	-x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.14640(10) Å [ Help ]

b: 12.84600(10) Å [ Help ]

c: 14.2216(2) Å [ Help ]

α: 93.7084(7) ° [ Help ]

β: 116.3720(10) ° [ Help ]

γ: 89.8709(13) ° [ Help ]

Volume: 1330.01(3) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.1019(15)	0.0134(15)	-0.3075(14)

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 1.153 mm^-1 [ Help ]

Refinement details

Total nb. of reflections: 6082 [ Help ]

Nb. of observed reflections: 2372 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0309 [ Help ]

wR(obs): 0.1056 [ Help ]

R(all): 0.0580 [ Help ]

wR(all): 0.1136 [ Help ]

S(all): 1.42 [ Help ]

S(obs): 2.23 [ Help ]

Nb. of reflections: 6082 [ Help ]

Nb. of parameters: 381 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 176 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.0016I²) [ Help ]

Δ/σ(max): 0.0200 [ Help ]

Δ/σ(mean): 0.0035 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
M1na	Na	0.26611(11)	-0.01597(18)	0.08146(13)	Uani	0.0346(6)	8	0.18(4)	d	.	.	.
M1ca	Ca	0.26611(11)	-0.01597(18)	0.08146(13)	Uani	0.0346(6)	8	0.28(2)	d	.	.	.
M2na	Na	0.27238(11)	0.02957(10)	0.04944(9)	Uani	0.0096(6)	8	0.47(4)	d	.	.	.
M2ca	Ca	0.27238(11)	0.02957(10)	0.04944(9)	Uani	0.0096(6)	8	0.067(4)	d	.	.	.
T1osi	Si	0.49285(4)	0.33589(2)	-0.10665(2)	Uani	0.00821(10)	8	0.4437	d	.	.	.
T1msi	Si	0.50326(4)	0.31681(2)	0.11579(2)	Uani	0.00834(10)	8	0.7329	d	.	.	.
T2osi	Si	0.68637(4)	0.10859(2)	0.15815(2)	Uani	0.00794(10)	8	0.7483	d	.	.	.
T2msi	Si	0.18100(4)	0.37899(2)	0.17841(2)	Uani	0.00764(10)	8	0.725	d	.	.	.
T1oal	Al	0.49285(4)	0.33589(2)	-0.10665(2)	Uani	0.00821(10)	8	0.5563	d	.	.	.
T1mal	Al	0.50326(4)	0.31681(2)	0.11579(2)	Uani	0.00834(10)	8	0.2671	d	.	.	.
T2oal	Al	0.68637(4)	0.10859(2)	0.15815(2)	Uani	0.00794(10)	8	0.2517	d	.	.	.
T2mal	Al	0.18100(4)	0.37899(2)	0.17841(2)	Uani	0.00764(10)	8	0.275	d	.	.	.
Oa1	O	0.49607(11)	0.36956(7)	0.01099(6)	Uani	0.0172(3)	8	1	d	.	.	.
Oa2	O	0.58292(10)	-0.00779(6)	0.13891(5)	Uani	0.0113(2)	8	1	d	.	.	.
Obo	O	0.81356(11)	0.10483(6)	0.09482(6)	Uani	0.0149(3)	8	1	d	.	.	.
Obm	O	0.31618(11)	0.35115(7)	0.12313(7)	Uani	0.0193(3)	8	1	d	.	.	.
Oco	O	0.48661(11)	0.20808(7)	-0.13973(6)	Uani	0.0147(3)	8	1	d	.	.	.
Ocm	O	0.51552(11)	0.18824(7)	0.10751(6)	Uani	0.0167(3)	8	1	d	.	.	.
Odo	O	0.30053(10)	0.39184(6)	0.30767(6)	Uani	0.0132(2)	8	1	d	.	.	.
Odm	O	0.68958(11)	0.36655(6)	0.21618(6)	Uani	0.0163(3)	8	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
M1na	Na	0.0131(7)	0.0581(12)	0.0292(8)	-0.0080(4)	0.0096(4)	-0.0220(7)
M1ca	Ca	0.0131(7)	0.0581(12)	0.0292(8)	-0.0080(4)	0.0096(4)	-0.0220(7)
M2na	Na	0.0014(9)	0.0148(9)	0.0085(9)	0.0026(3)	-0.0005(5)	-0.0056(4)
M2ca	Ca	0.0014(9)	0.0148(9)	0.0085(9)	0.0026(3)	-0.0005(5)	-0.0056(4)
T1osi	Si	0.00680(14)	0.01048(15)	0.00720(14)	-0.00201(10)	0.00294(10)	0.00091(10)
T1msi	Si	0.00671(13)	0.01138(15)	0.00665(13)	0.00259(10)	0.00273(10)	0.00071(10)
T2osi	Si	0.00621(13)	0.00795(14)	0.00895(14)	0.00014(10)	0.00277(10)	0.00037(10)
T2msi	Si	0.00584(13)	0.00851(14)	0.00833(14)	-0.00008(9)	0.00286(10)	0.00116(10)
T1oal	Al	0.00680(14)	0.01048(15)	0.00720(14)	-0.00201(10)	0.00294(10)	0.00091(10)
T1mal	Al	0.00671(13)	0.01138(15)	0.00665(13)	0.00259(10)	0.00273(10)	0.00071(10)
T2oal	Al	0.00621(13)	0.00795(14)	0.00895(14)	0.00014(10)	0.00277(10)	0.00037(10)
T2mal	Al	0.00584(13)	0.00851(14)	0.00833(14)	-0.00008(9)	0.00286(10)	0.00116(10)
Oa1	O	0.0224(4)	0.0209(4)	0.0117(4)	0.0023(3)	0.0104(3)	0.0038(3)
Oa2	O	0.0099(3)	0.0121(4)	0.0106(3)	-0.0008(3)	0.0034(3)	0.0017(3)
Obo	O	0.0153(3)	0.0131(4)	0.0183(4)	-0.0007(3)	0.0094(3)	0.0001(3)
Obm	O	0.0146(4)	0.0203(4)	0.0263(4)	0.0002(3)	0.0124(3)	-0.0021(3)
Oco	O	0.0125(3)	0.0175(4)	0.0129(3)	-0.0027(3)	0.0047(3)	0.0009(3)
Ocm	O	0.0126(3)	0.0200(4)	0.0130(4)	0.0053(3)	0.0019(3)	-0.0018(3)
Odo	O	0.0118(3)	0.0139(4)	0.0102(3)	-0.0007(3)	0.0016(3)	0.0013(3)
Odm	O	0.0125(3)	0.0167(4)	0.0141(4)	0.0003(3)	0.0012(3)	-0.0024(3)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_1
1	1

Table: (Show/hide table) [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label	_jana_atom_site_occ_Fourier_absolute
T1osi	0.4437
T1msi	0.7329
T2osi	0.7483
T2msi	0.725
T1oal	0.5563
T1mal	0.2671
T2oal	0.2517
T2mal	0.275

Definition of the occupation Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Wave vector code
T1osio1	T1osi	1
T1msio1	T1msi	1
T2osio1	T2osi	1
T2msio1	T2msi	1
T1oalo1	T1oal	1
T1malo1	T1mal	1
T2oalo1	T2oal	1
T2malo1	T2mal	1

Occupation Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
T1osio1	0.0356	-0.0047
T1msio1	-0.0308	0.033
T2osio1	0.0263	-0.0033
T2msio1	0.0405	0.0059
T1oalo1	-0.0356	0.0047
T1malo1	0.0308	-0.033
T2oalo1	-0.0263	0.0033
T2malo1	-0.0405	-0.0059

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
M1nax1	M1na	x	1
M1nay1	M1na	y	1
M1naz1	M1na	z	1
M1cax1	M1ca	x	1
M1cay1	M1ca	y	1
M1caz1	M1ca	z	1
M2nax1	M2na	x	1
M2nay1	M2na	y	1
M2naz1	M2na	z	1
M2cax1	M2ca	x	1
M2cay1	M2ca	y	1
M2caz1	M2ca	z	1
T1osix1	T1osi	x	1
T1osiy1	T1osi	y	1
T1osiz1	T1osi	z	1
T1msix1	T1msi	x	1
T1msiy1	T1msi	y	1
T1msiz1	T1msi	z	1
T2osix1	T2osi	x	1
T2osiy1	T2osi	y	1
T2osiz1	T2osi	z	1
T2msix1	T2msi	x	1
T2msiy1	T2msi	y	1
T2msiz1	T2msi	z	1
T1oalx1	T1oal	x	1
T1oaly1	T1oal	y	1
T1oalz1	T1oal	z	1
T1malx1	T1mal	x	1
T1maly1	T1mal	y	1
T1malz1	T1mal	z	1
T2oalx1	T2oal	x	1
T2oaly1	T2oal	y	1
T2oalz1	T2oal	z	1
T2malx1	T2mal	x	1
T2maly1	T2mal	y	1
T2malz1	T2mal	z	1
Oa1x1	Oa1	x	1
Oa1y1	Oa1	y	1
Oa1z1	Oa1	z	1
Oa2x1	Oa2	x	1
Oa2y1	Oa2	y	1
Oa2z1	Oa2	z	1
Obox1	Obo	x	1
Oboy1	Obo	y	1
Oboz1	Obo	z	1
Obmx1	Obm	x	1
Obmy1	Obm	y	1
Obmz1	Obm	z	1
Ocox1	Oco	x	1
Ocoy1	Oco	y	1
Ocoz1	Oco	z	1
Ocmx1	Ocm	x	1
Ocmy1	Ocm	y	1
Ocmz1	Ocm	z	1
Odox1	Odo	x	1
Odoy1	Odo	y	1
Odoz1	Odo	z	1
Odmx1	Odm	x	1
Odmy1	Odm	y	1
Odmz1	Odm	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1nax1	-0.0007(2)	0.0003(2)
M1nay1	0.00154(15)	-0.00438(14)
M1naz1	-0.00082(16)	0.00126(16)
M1cax1	-0.0007(2)	0.0003(2)
M1cay1	0.00154(15)	-0.00438(14)
M1caz1	-0.00082(16)	0.00126(16)
M2nax1	-0.0009(2)	0.0007(2)
M2nay1	-0.00002(12)	-0.00038(12)
M2naz1	-0.00007(14)	0.00016(15)
M2cax1	-0.0009(2)	0.0007(2)
M2cay1	-0.00002(12)	-0.00038(12)
M2caz1	-0.00007(14)	0.00016(15)
T1osix1	-0.00036(8)	-0.00108(8)
T1osiy1	0.00022(4)	0.00173(4)
T1osiz1	0.00038(5)	0.00017(5)
T1msix1	-0.00023(8)	0.00131(8)
T1msiy1	0.00003(4)	0.00168(4)
T1msiz1	0.00035(5)	-0.00026(5)
T2osix1	-0.00077(8)	0.00039(8)
T2osiy1	-0.00036(4)	0.00105(4)
T2osiz1	0.00002(5)	-0.00036(5)
T2msix1	-0.00011(8)	0.00087(8)
T2msiy1	0.00029(4)	-0.00129(4)
T2msiz1	0.00015(5)	-0.00001(5)
T1oalx1	-0.00036(8)	-0.00108(8)
T1oaly1	0.00022(4)	0.00173(4)
T1oalz1	0.00038(5)	0.00017(5)
T1malx1	-0.00023(8)	0.00131(8)
T1maly1	0.00003(4)	0.00168(4)
T1malz1	0.00035(5)	-0.00026(5)
T2oalx1	-0.00077(8)	0.00039(8)
T2oaly1	-0.00036(4)	0.00105(4)
T2oalz1	0.00002(5)	-0.00036(5)
T2malx1	-0.00011(8)	0.00087(8)
T2maly1	0.00029(4)	-0.00129(4)
T2malz1	0.00015(5)	-0.00001(5)
Oa1x1	-0.0006(2)	-0.0002(2)
Oa1y1	-0.00009(10)	0.00243(10)
Oa1z1	0.00019(13)	0.00024(13)
Oa2x1	-0.00075(19)	-0.00071(19)
Oa2y1	0.00005(9)	0.00146(9)
Oa2z1	-0.00002(12)	0.00002(12)
Obox1	-0.0009(2)	0.0005(2)
Oboy1	-0.00016(10)	-0.00113(10)
Oboz1	0.00029(13)	-0.00015(13)
Obmx1	-0.0004(2)	0.0020(2)
Obmy1	-0.00008(10)	-0.00023(10)
Obmz1	0.00082(14)	0.00068(13)
Ocox1	0.0004(2)	-0.0016(2)
Ocoy1	0.00073(10)	0.00159(10)
Ocoz1	0.00033(13)	0.00030(13)
Ocmx1	-0.0001(2)	0.0022(2)
Ocmy1	-0.00045(10)	0.00214(10)
Ocmz1	0.00023(13)	-0.00097(13)
Odox1	-0.00071(19)	0.0008(2)
Odoy1	0.00017(10)	-0.00159(9)
Odoz1	-0.00020(12)	0.00012(12)
Odmx1	0.0010(2)	0.0003(2)
Odmy1	0.00014(10)	0.00138(10)
Odmz1	0.00038(12)	-0.00019(13)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
M1naU111	M1na	U11	1
M1naU221	M1na	U22	1
M1naU331	M1na	U33	1
M1naU121	M1na	U12	1
M1naU131	M1na	U13	1
M1naU231	M1na	U23	1
M1caU111	M1ca	U11	1
M1caU221	M1ca	U22	1
M1caU331	M1ca	U33	1
M1caU121	M1ca	U12	1
M1caU131	M1ca	U13	1
M1caU231	M1ca	U23	1
M2naU111	M2na	U11	1
M2naU221	M2na	U22	1
M2naU331	M2na	U33	1
M2naU121	M2na	U12	1
M2naU131	M2na	U13	1
M2naU231	M2na	U23	1
M2caU111	M2ca	U11	1
M2caU221	M2ca	U22	1
M2caU331	M2ca	U33	1
M2caU121	M2ca	U12	1
M2caU131	M2ca	U13	1
M2caU231	M2ca	U23	1
T1osiU111	T1osi	U11	1
T1osiU221	T1osi	U22	1
T1osiU331	T1osi	U33	1
T1osiU121	T1osi	U12	1
T1osiU131	T1osi	U13	1
T1osiU231	T1osi	U23	1
T1msiU111	T1msi	U11	1
T1msiU221	T1msi	U22	1
T1msiU331	T1msi	U33	1
T1msiU121	T1msi	U12	1
T1msiU131	T1msi	U13	1
T1msiU231	T1msi	U23	1
T2osiU111	T2osi	U11	1
T2osiU221	T2osi	U22	1
T2osiU331	T2osi	U33	1
T2osiU121	T2osi	U12	1
T2osiU131	T2osi	U13	1
T2osiU231	T2osi	U23	1
T2msiU111	T2msi	U11	1
T2msiU221	T2msi	U22	1
T2msiU331	T2msi	U33	1
T2msiU121	T2msi	U12	1
T2msiU131	T2msi	U13	1
T2msiU231	T2msi	U23	1
T1oalU111	T1oal	U11	1
T1oalU221	T1oal	U22	1
T1oalU331	T1oal	U33	1
T1oalU121	T1oal	U12	1
T1oalU131	T1oal	U13	1
T1oalU231	T1oal	U23	1
T1malU111	T1mal	U11	1
T1malU221	T1mal	U22	1
T1malU331	T1mal	U33	1
T1malU121	T1mal	U12	1
T1malU131	T1mal	U13	1
T1malU231	T1mal	U23	1
T2oalU111	T2oal	U11	1
T2oalU221	T2oal	U22	1
T2oalU331	T2oal	U33	1
T2oalU121	T2oal	U12	1
T2oalU131	T2oal	U13	1
T2oalU231	T2oal	U23	1
T2malU111	T2mal	U11	1
T2malU221	T2mal	U22	1
T2malU331	T2mal	U33	1
T2malU121	T2mal	U12	1
T2malU131	T2mal	U13	1
T2malU231	T2mal	U23	1
Oa1U111	Oa1	U11	1
Oa1U221	Oa1	U22	1
Oa1U331	Oa1	U33	1
Oa1U121	Oa1	U12	1
Oa1U131	Oa1	U13	1
Oa1U231	Oa1	U23	1
Oa2U111	Oa2	U11	1
Oa2U221	Oa2	U22	1
Oa2U331	Oa2	U33	1
Oa2U121	Oa2	U12	1
Oa2U131	Oa2	U13	1
Oa2U231	Oa2	U23	1
OboU111	Obo	U11	1
OboU221	Obo	U22	1
OboU331	Obo	U33	1
OboU121	Obo	U12	1
OboU131	Obo	U13	1
OboU231	Obo	U23	1
ObmU111	Obm	U11	1
ObmU221	Obm	U22	1
ObmU331	Obm	U33	1
ObmU121	Obm	U12	1
ObmU131	Obm	U13	1
ObmU231	Obm	U23	1
OcoU111	Oco	U11	1
OcoU221	Oco	U22	1
OcoU331	Oco	U33	1
OcoU121	Oco	U12	1
OcoU131	Oco	U13	1
OcoU231	Oco	U23	1
OcmU111	Ocm	U11	1
OcmU221	Ocm	U22	1
OcmU331	Ocm	U33	1
OcmU121	Ocm	U12	1
OcmU131	Ocm	U13	1
OcmU231	Ocm	U23	1
OdoU111	Odo	U11	1
OdoU221	Odo	U22	1
OdoU331	Odo	U33	1
OdoU121	Odo	U12	1
OdoU131	Odo	U13	1
OdoU231	Odo	U23	1
OdmU111	Odm	U11	1
OdmU221	Odm	U22	1
OdmU331	Odm	U33	1
OdmU121	Odm	U12	1
OdmU131	Odm	U13	1
OdmU231	Odm	U23	1

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1naU111	0.0004(8)	-0.0039(8)
M1naU221	0.0016(12)	-0.0146(13)
M1naU331	-0.0002(12)	-0.0045(13)
M1naU121	0.0008(9)	-0.0015(9)
M1naU131	-0.0003(8)	-0.0005(8)
M1naU231	0.0002(9)	0.0011(9)
M1caU111	0.0004(8)	-0.0039(8)
M1caU221	0.0016(12)	-0.0146(13)
M1caU331	-0.0002(12)	-0.0045(13)
M1caU121	0.0008(9)	-0.0015(9)
M1caU131	-0.0003(8)	-0.0005(8)
M1caU231	0.0002(9)	0.0011(9)
M2naU111	-0.0022(7)	0.0060(7)
M2naU221	-0.0017(8)	0.0071(8)
M2naU331	-0.0028(10)	0.0089(10)
M2naU121	0.0005(6)	-0.0004(6)
M2naU131	-0.0013(7)	0.0028(6)
M2naU231	0.0008(6)	0.0006(7)
M2caU111	-0.0022(7)	0.0060(7)
M2caU221	-0.0017(8)	0.0071(8)
M2caU331	-0.0028(10)	0.0089(10)
M2caU121	0.0005(6)	-0.0004(6)
M2caU131	-0.0013(7)	0.0028(6)
M2caU231	0.0008(6)	0.0006(7)
T1osiU111	-0.0004(3)	0.0000(3)
T1osiU221	-0.0003(3)	-0.0005(3)
T1osiU331	-0.0003(3)	-0.0002(3)
T1osiU121	-0.0001(2)	0.0001(2)
T1osiU131	0.0000(3)	0.0001(3)
T1osiU231	-0.0003(2)	-0.0001(2)
T1msiU111	0.0000(3)	0.0000(3)
T1msiU221	0.0003(3)	0.0005(3)
T1msiU331	0.0002(3)	0.0000(3)
T1msiU121	0.0000(2)	0.0002(2)
T1msiU131	0.0000(3)	0.0003(3)
T1msiU231	0.0000(2)	-0.0001(2)
T2osiU111	0.0000(3)	0.0002(3)
T2osiU221	0.0001(3)	-0.0001(2)
T2osiU331	0.0000(3)	-0.0002(3)
T2osiU121	-0.0001(2)	-0.0002(2)
T2osiU131	-0.0001(3)	0.0000(3)
T2osiU231	-0.0002(2)	0.0000(2)
T2msiU111	0.0000(3)	0.0000(3)
T2msiU221	-0.0004(3)	-0.0003(3)
T2msiU331	0.0000(3)	0.0002(3)
T2msiU121	0.0003(2)	0.0005(2)
T2msiU131	-0.0001(3)	0.0000(3)
T2msiU231	0.0001(2)	0.0006(2)
T1oalU111	-0.0004(3)	0.0000(3)
T1oalU221	-0.0003(3)	-0.0005(3)
T1oalU331	-0.0003(3)	-0.0002(3)
T1oalU121	-0.0001(2)	0.0001(2)
T1oalU131	0.0000(3)	0.0001(3)
T1oalU231	-0.0003(2)	-0.0001(2)
T1malU111	0.0000(3)	0.0000(3)
T1malU221	0.0003(3)	0.0005(3)
T1malU331	0.0002(3)	0.0000(3)
T1malU121	0.0000(2)	0.0002(2)
T1malU131	0.0000(3)	0.0003(3)
T1malU231	0.0000(2)	-0.0001(2)
T2oalU111	0.0000(3)	0.0002(3)
T2oalU221	0.0001(3)	-0.0001(2)
T2oalU331	0.0000(3)	-0.0002(3)
T2oalU121	-0.0001(2)	-0.0002(2)
T2oalU131	-0.0001(3)	0.0000(3)
T2oalU231	-0.0002(2)	0.0000(2)
T2malU111	0.0000(3)	0.0000(3)
T2malU221	-0.0004(3)	-0.0003(3)
T2malU331	0.0000(3)	0.0002(3)
T2malU121	0.0003(2)	0.0005(2)
T2malU131	-0.0001(3)	0.0000(3)
T2malU231	0.0001(2)	0.0006(2)
Oa1U111	-0.0009(9)	0.0023(9)
Oa1U221	0.0002(7)	0.0019(7)
Oa1U331	-0.0002(9)	-0.0009(9)
Oa1U121	-0.0009(6)	-0.0001(6)
Oa1U131	-0.0002(8)	0.0001(8)
Oa1U231	-0.0006(7)	-0.0002(7)
Oa2U111	0.0002(7)	0.0002(8)
Oa2U221	-0.0004(6)	-0.0006(7)
Oa2U331	0.0000(9)	0.0009(9)
Oa2U121	-0.0007(5)	0.0009(5)
Oa2U131	0.0001(7)	0.0005(7)
Oa2U231	-0.0012(6)	0.0004(6)
OboU111	0.0005(8)	0.0006(8)
OboU221	-0.0003(7)	0.0002(7)
OboU331	0.0000(10)	-0.0007(10)
OboU121	0.0008(6)	0.0003(6)
OboU131	0.0003(8)	-0.0002(8)
OboU231	0.0012(6)	0.0001(6)
ObmU111	0.0007(8)	0.0000(8)
ObmU221	-0.0006(8)	0.0011(7)
ObmU331	0.0000(11)	0.0010(11)
ObmU121	-0.0002(6)	-0.0004(6)
ObmU131	0.0008(8)	0.0012(8)
ObmU231	0.0003(7)	0.0003(7)
OcoU111	0.0003(8)	0.0004(9)
OcoU221	0.0001(7)	-0.0010(7)
OcoU331	-0.0002(9)	-0.0015(9)
OcoU121	0.0005(6)	-0.0004(6)
OcoU131	0.0000(7)	-0.0003(8)
OcoU231	0.0000(6)	-0.0006(7)
OcmU111	-0.0002(8)	0.0000(8)
OcmU221	0.0005(8)	0.0007(7)
OcmU331	0.0009(9)	-0.0001(9)
OcmU121	0.0001(6)	0.0003(6)
OcmU131	0.0002(7)	-0.0003(7)
OcmU231	-0.0002(7)	0.0001(7)
OdoU111	-0.0006(8)	0.0012(8)
OdoU221	-0.0003(6)	-0.0009(7)
OdoU331	0.0002(9)	0.0004(9)
OdoU121	0.0001(6)	-0.0004(6)
OdoU131	0.0000(7)	0.0006(7)
OdoU231	-0.0001(6)	-0.0003(6)
OdmU111	-0.0003(8)	0.0007(8)
OdmU221	-0.0003(7)	0.0005(7)
OdmU331	0.0003(9)	-0.0006(9)
OdmU121	-0.0002(6)	0.0006(6)
OdmU131	-0.0001(7)	-0.0012(7)
OdmU231	0.0001(7)	-0.0011(6)

VI_91315c-2

Chemical data

Mineral Name: andesine [ Help ]

Formula analytical: An35 Ab64 Or1 [ Help ]

Structural Formula Sum: Ca0.35 Na0.65 Si2.65 Al1.35 O8 [ Help ]

Formula weight: 267.82 Da [ Help ]

Compound Source: North Mine, Broken Hill, New South Wales [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,-x3,-x4
3	x1+1/2,x2+1/2,x3,x4+1/2
4	-x1+1/2,-x2+1/2,-x3,-x4+1/2
5	x1,x2,x3+1/2,x4+1/2
6	-x1,-x2,-x3+1/2,-x4+1/2
7	x1+1/2,x2+1/2,x3+1/2,x4
8	-x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.1498(3) Å [ Help ]

b: 12.8446(2) Å [ Help ]

c: 14.2276(4) Å [ Help ]

α: 93.7635(11) ° [ Help ]

β: 116.3988(14) ° [ Help ]

γ: 89.591(3) ° [ Help ]

Volume: 1330.77(7) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.114720	0.014940	-0.330560

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 1.153 mm^-1 [ Help ]

Refinement details

Total nb. of reflections: 6080 [ Help ]

Nb. of observed reflections: 2263 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0261 [ Help ]

wR(obs): 0.0917 [ Help ]

R(all): 0.0560 [ Help ]

wR(all): 0.0993 [ Help ]

S(all): 1.18 [ Help ]

S(obs): 1.89 [ Help ]

Nb. of reflections: 6080 [ Help ]

Nb. of parameters: 381 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 176 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.0016I²) [ Help ]

Δ/σ(max): 0.0263 [ Help ]

Δ/σ(mean): 0.0023 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
M1na	Na	0.26637(10)	-0.01740(15)	0.08162(10)	Uani	0.0308(6)	8	0.33(4)	d	.	.	.
M1ca	Ca	0.26637(10)	-0.01740(15)	0.08162(10)	Uani	0.0308(6)	8	0.20(2)	d	.	.	.
M2na	Na	0.27241(11)	0.02887(10)	0.05005(8)	Uani	0.0139(6)	8	0.32(4)	d	.	.	.
M2ca	Ca	0.27241(11)	0.02887(10)	0.05005(8)	Uani	0.0139(6)	8	0.146(4)	d	.	.	.
T1osi	Si	0.49273(4)	0.33538(2)	-0.10627(2)	Uani	0.00837(10)	8	0.3859	d	.	.	.
T1msi	Si	0.50311(4)	0.31739(2)	0.116139(19)	Uani	0.00844(10)	8	0.7734	d	.	.	.
T2osi	Si	0.68674(4)	0.10891(2)	0.15794(2)	Uani	0.00790(10)	8	0.7494	d	.	.	.
T2msi	Si	0.18078(4)	0.37937(2)	0.178578(19)	Uani	0.00772(10)	8	0.7413	d	.	.	.
T1oal	Al	0.49273(4)	0.33538(2)	-0.10627(2)	Uani	0.00837(10)	8	0.6141	d	.	.	.
T1mal	Al	0.50311(4)	0.31739(2)	0.116139(19)	Uani	0.00844(10)	8	0.2266	d	.	.	.
T2oal	Al	0.68674(4)	0.10891(2)	0.15794(2)	Uani	0.00790(10)	8	0.2506	d	.	.	.
T2mal	Al	0.18078(4)	0.37937(2)	0.178578(19)	Uani	0.00772(10)	8	0.2587	d	.	.	.
Oa1	O	0.49587(11)	0.36985(6)	0.01173(5)	Uani	0.0171(3)	8	1	d	.	.	.
Oa2	O	0.58322(10)	-0.00702(5)	0.13901(5)	Uani	0.0113(2)	8	1	d	.	.	.
Obo	O	0.81274(10)	0.10537(6)	0.09440(6)	Uani	0.0148(3)	8	1	d	.	.	.
Obm	O	0.31648(11)	0.35131(6)	0.12408(7)	Uani	0.0193(3)	8	1	d	.	.	.
Oco	O	0.48672(10)	0.20691(6)	-0.13906(6)	Uani	0.0149(3)	8	1	d	.	.	.
Ocm	O	0.51614(11)	0.18936(7)	0.10807(6)	Uani	0.0163(3)	8	1	d	.	.	.
Odo	O	0.29965(10)	0.39166(6)	0.30772(5)	Uani	0.0133(2)	8	1	d	.	.	.
Odm	O	0.68845(11)	0.36683(6)	0.21607(6)	Uani	0.0159(3)	8	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
M1na	Na	0.0120(8)	0.0537(11)	0.0233(8)	-0.0081(4)	0.0080(4)	-0.0212(6)
M1ca	Ca	0.0120(8)	0.0537(11)	0.0233(8)	-0.0081(4)	0.0080(4)	-0.0212(6)
M2na	Na	0.0070(9)	0.0202(9)	0.0106(9)	0.0029(3)	0.0014(5)	-0.0054(4)
M2ca	Ca	0.0070(9)	0.0202(9)	0.0106(9)	0.0029(3)	0.0014(5)	-0.0054(4)
T1osi	Si	0.00887(14)	0.01100(14)	0.00524(12)	-0.00258(10)	0.00301(10)	0.00117(10)
T1msi	Si	0.00859(13)	0.01193(14)	0.00485(12)	0.00212(10)	0.00302(10)	0.00101(9)
T2osi	Si	0.00813(13)	0.00805(13)	0.00693(12)	-0.00048(9)	0.00282(10)	0.00044(9)
T2msi	Si	0.00785(13)	0.00890(13)	0.00621(12)	-0.00069(10)	0.00284(10)	0.00127(9)
T1oal	Al	0.00887(14)	0.01100(14)	0.00524(12)	-0.00258(10)	0.00301(10)	0.00117(10)
T1mal	Al	0.00859(13)	0.01193(14)	0.00485(12)	0.00212(10)	0.00302(10)	0.00101(9)
T2oal	Al	0.00813(13)	0.00805(13)	0.00693(12)	-0.00048(9)	0.00282(10)	0.00044(9)
T2mal	Al	0.00785(13)	0.00890(13)	0.00621(12)	-0.00069(10)	0.00284(10)	0.00127(9)
Oa1	O	0.0231(4)	0.0213(4)	0.0100(3)	0.0012(3)	0.0097(3)	0.0038(3)
Oa2	O	0.0124(3)	0.0121(3)	0.0087(3)	-0.0015(3)	0.0040(3)	0.0018(2)
Obo	O	0.0167(4)	0.0134(3)	0.0162(3)	-0.0016(3)	0.0091(3)	0.0006(3)
Obm	O	0.0164(4)	0.0203(4)	0.0247(4)	0.0005(3)	0.0125(3)	-0.0012(3)
Oco	O	0.0144(4)	0.0181(4)	0.0114(3)	-0.0033(3)	0.0050(3)	0.0013(3)
Ocm	O	0.0136(4)	0.0207(4)	0.0102(3)	0.0047(3)	0.0019(3)	-0.0019(3)
Odo	O	0.0134(3)	0.0145(3)	0.0083(3)	-0.0014(3)	0.0015(3)	0.0014(3)
Odm	O	0.0137(4)	0.0164(4)	0.0117(3)	-0.0003(3)	0.0005(3)	-0.0016(3)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_1
1	1

Table: (Show/hide table) [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label	_jana_atom_site_occ_Fourier_absolute
T1osi	0.3859
T1msi	0.7734
T2osi	0.7494
T2msi	0.7413
T1oal	0.6141
T1mal	0.2266
T2oal	0.2506
T2mal	0.2587

Definition of the occupation Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Wave vector code
T1osio1	T1osi	1
T1msio1	T1msi	1
T2osio1	T2osi	1
T2msio1	T2msi	1
T1oalo1	T1oal	1
T1malo1	T1mal	1
T2oalo1	T2oal	1
T2malo1	T2mal	1

Occupation Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
T1osio1	0.0516	0.0028
T1msio1	-0.0414	0.0425
T2osio1	0.0364	-0.0092
T2msio1	0.0535	0.0096
T1oalo1	-0.0516	-0.0028
T1malo1	0.0414	-0.0425
T2oalo1	-0.0364	0.0092
T2malo1	-0.0535	-0.0096

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
M1nax1	M1na	x	1
M1nay1	M1na	y	1
M1naz1	M1na	z	1
M1cax1	M1ca	x	1
M1cay1	M1ca	y	1
M1caz1	M1ca	z	1
M2nax1	M2na	x	1
M2nay1	M2na	y	1
M2naz1	M2na	z	1
M2cax1	M2ca	x	1
M2cay1	M2ca	y	1
M2caz1	M2ca	z	1
T1osix1	T1osi	x	1
T1osiy1	T1osi	y	1
T1osiz1	T1osi	z	1
T1msix1	T1msi	x	1
T1msiy1	T1msi	y	1
T1msiz1	T1msi	z	1
T2osix1	T2osi	x	1
T2osiy1	T2osi	y	1
T2osiz1	T2osi	z	1
T2msix1	T2msi	x	1
T2msiy1	T2msi	y	1
T2msiz1	T2msi	z	1
T1oalx1	T1oal	x	1
T1oaly1	T1oal	y	1
T1oalz1	T1oal	z	1
T1malx1	T1mal	x	1
T1maly1	T1mal	y	1
T1malz1	T1mal	z	1
T2oalx1	T2oal	x	1
T2oaly1	T2oal	y	1
T2oalz1	T2oal	z	1
T2malx1	T2mal	x	1
T2maly1	T2mal	y	1
T2malz1	T2mal	z	1
Oa1x1	Oa1	x	1
Oa1y1	Oa1	y	1
Oa1z1	Oa1	z	1
Oa2x1	Oa2	x	1
Oa2y1	Oa2	y	1
Oa2z1	Oa2	z	1
Obox1	Obo	x	1
Oboy1	Obo	y	1
Oboz1	Obo	z	1
Obmx1	Obm	x	1
Obmy1	Obm	y	1
Obmz1	Obm	z	1
Ocox1	Oco	x	1
Ocoy1	Oco	y	1
Ocoz1	Oco	z	1
Ocmx1	Ocm	x	1
Ocmy1	Ocm	y	1
Ocmz1	Ocm	z	1
Odox1	Odo	x	1
Odoy1	Odo	y	1
Odoz1	Odo	z	1
Odmx1	Odm	x	1
Odmy1	Odm	y	1
Odmz1	Odm	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1nax1	-0.0007(2)	0.0001(2)
M1nay1	0.00163(15)	-0.00488(14)
M1naz1	-0.00088(14)	0.00146(14)
M1cax1	-0.0007(2)	0.0001(2)
M1cay1	0.00163(15)	-0.00488(14)
M1caz1	-0.00088(14)	0.00146(14)
M2nax1	-0.0009(3)	0.0003(3)
M2nay1	0.00002(13)	-0.00105(13)
M2naz1	-0.00014(14)	0.00036(14)
M2cax1	-0.0009(3)	0.0003(3)
M2cay1	0.00002(13)	-0.00105(13)
M2caz1	-0.00014(14)	0.00036(14)
T1osix1	-0.00042(9)	-0.00124(9)
T1osiy1	0.00022(5)	0.00198(5)
T1osiz1	0.00035(5)	0.00025(5)
T1msix1	-0.00031(9)	0.00141(9)
T1msiy1	0.00004(5)	0.00184(4)
T1msiz1	0.00039(5)	-0.00025(5)
T2osix1	-0.00074(9)	0.00026(9)
T2osiy1	-0.00039(4)	0.00118(4)
T2osiz1	0.00003(5)	-0.00042(5)
T2msix1	-0.00020(9)	0.00084(9)
T2msiy1	0.00031(4)	-0.00151(4)
T2msiz1	0.00014(5)	-0.00008(5)
T1oalx1	-0.00042(9)	-0.00124(9)
T1oaly1	0.00022(5)	0.00198(5)
T1oalz1	0.00035(5)	0.00025(5)
T1malx1	-0.00031(9)	0.00141(9)
T1maly1	0.00004(5)	0.00184(4)
T1malz1	0.00039(5)	-0.00025(5)
T2oalx1	-0.00074(9)	0.00026(9)
T2oaly1	-0.00039(4)	0.00118(4)
T2oalz1	0.00003(5)	-0.00042(5)
T2malx1	-0.00020(9)	0.00084(9)
T2maly1	0.00031(4)	-0.00151(4)
T2malz1	0.00014(5)	-0.00008(5)
Oa1x1	-0.0009(2)	-0.0004(2)
Oa1y1	-0.00008(11)	0.00268(11)
Oa1z1	0.00004(12)	0.00022(12)
Oa2x1	-0.0008(2)	-0.0010(2)
Oa2y1	0.00014(10)	0.00165(10)
Oa2z1	0.00011(12)	-0.00014(12)
Obox1	-0.0011(2)	0.0007(2)
Oboy1	-0.00022(10)	-0.00111(10)
Oboz1	0.00024(12)	-0.00019(12)
Obmx1	-0.0002(2)	0.0021(2)
Obmy1	-0.00008(11)	-0.00031(11)
Obmz1	0.00105(13)	0.00068(13)
Ocox1	0.0006(2)	-0.0019(2)
Ocoy1	0.00080(11)	0.00188(11)
Ocoz1	0.00038(12)	0.00030(12)
Ocmx1	0.0001(2)	0.0024(2)
Ocmy1	-0.00043(11)	0.00248(11)
Ocmz1	0.00019(13)	-0.00093(12)
Odox1	-0.0007(2)	0.0006(2)
Odoy1	0.00007(10)	-0.00186(10)
Odoz1	-0.00028(12)	0.00002(12)
Odmx1	0.0009(2)	0.0002(2)
Odmy1	0.00023(10)	0.00158(11)
Odmz1	0.00047(12)	-0.00010(12)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
M1naU111	M1na	U11	1
M1naU221	M1na	U22	1
M1naU331	M1na	U33	1
M1naU121	M1na	U12	1
M1naU131	M1na	U13	1
M1naU231	M1na	U23	1
M1caU111	M1ca	U11	1
M1caU221	M1ca	U22	1
M1caU331	M1ca	U33	1
M1caU121	M1ca	U12	1
M1caU131	M1ca	U13	1
M1caU231	M1ca	U23	1
M2naU111	M2na	U11	1
M2naU221	M2na	U22	1
M2naU331	M2na	U33	1
M2naU121	M2na	U12	1
M2naU131	M2na	U13	1
M2naU231	M2na	U23	1
M2caU111	M2ca	U11	1
M2caU221	M2ca	U22	1
M2caU331	M2ca	U33	1
M2caU121	M2ca	U12	1
M2caU131	M2ca	U13	1
M2caU231	M2ca	U23	1
T1osiU111	T1osi	U11	1
T1osiU221	T1osi	U22	1
T1osiU331	T1osi	U33	1
T1osiU121	T1osi	U12	1
T1osiU131	T1osi	U13	1
T1osiU231	T1osi	U23	1
T1msiU111	T1msi	U11	1
T1msiU221	T1msi	U22	1
T1msiU331	T1msi	U33	1
T1msiU121	T1msi	U12	1
T1msiU131	T1msi	U13	1
T1msiU231	T1msi	U23	1
T2osiU111	T2osi	U11	1
T2osiU221	T2osi	U22	1
T2osiU331	T2osi	U33	1
T2osiU121	T2osi	U12	1
T2osiU131	T2osi	U13	1
T2osiU231	T2osi	U23	1
T2msiU111	T2msi	U11	1
T2msiU221	T2msi	U22	1
T2msiU331	T2msi	U33	1
T2msiU121	T2msi	U12	1
T2msiU131	T2msi	U13	1
T2msiU231	T2msi	U23	1
T1oalU111	T1oal	U11	1
T1oalU221	T1oal	U22	1
T1oalU331	T1oal	U33	1
T1oalU121	T1oal	U12	1
T1oalU131	T1oal	U13	1
T1oalU231	T1oal	U23	1
T1malU111	T1mal	U11	1
T1malU221	T1mal	U22	1
T1malU331	T1mal	U33	1
T1malU121	T1mal	U12	1
T1malU131	T1mal	U13	1
T1malU231	T1mal	U23	1
T2oalU111	T2oal	U11	1
T2oalU221	T2oal	U22	1
T2oalU331	T2oal	U33	1
T2oalU121	T2oal	U12	1
T2oalU131	T2oal	U13	1
T2oalU231	T2oal	U23	1
T2malU111	T2mal	U11	1
T2malU221	T2mal	U22	1
T2malU331	T2mal	U33	1
T2malU121	T2mal	U12	1
T2malU131	T2mal	U13	1
T2malU231	T2mal	U23	1
Oa1U111	Oa1	U11	1
Oa1U221	Oa1	U22	1
Oa1U331	Oa1	U33	1
Oa1U121	Oa1	U12	1
Oa1U131	Oa1	U13	1
Oa1U231	Oa1	U23	1
Oa2U111	Oa2	U11	1
Oa2U221	Oa2	U22	1
Oa2U331	Oa2	U33	1
Oa2U121	Oa2	U12	1
Oa2U131	Oa2	U13	1
Oa2U231	Oa2	U23	1
OboU111	Obo	U11	1
OboU221	Obo	U22	1
OboU331	Obo	U33	1
OboU121	Obo	U12	1
OboU131	Obo	U13	1
OboU231	Obo	U23	1
ObmU111	Obm	U11	1
ObmU221	Obm	U22	1
ObmU331	Obm	U33	1
ObmU121	Obm	U12	1
ObmU131	Obm	U13	1
ObmU231	Obm	U23	1
OcoU111	Oco	U11	1
OcoU221	Oco	U22	1
OcoU331	Oco	U33	1
OcoU121	Oco	U12	1
OcoU131	Oco	U13	1
OcoU231	Oco	U23	1
OcmU111	Ocm	U11	1
OcmU221	Ocm	U22	1
OcmU331	Ocm	U33	1
OcmU121	Ocm	U12	1
OcmU131	Ocm	U13	1
OcmU231	Ocm	U23	1
OdoU111	Odo	U11	1
OdoU221	Odo	U22	1
OdoU331	Odo	U33	1
OdoU121	Odo	U12	1
OdoU131	Odo	U13	1
OdoU231	Odo	U23	1
OdmU111	Odm	U11	1
OdmU221	Odm	U22	1
OdmU331	Odm	U33	1
OdmU121	Odm	U12	1
OdmU131	Odm	U13	1
OdmU231	Odm	U23	1

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1naU111	0.0002(9)	-0.0048(9)
M1naU221	0.0020(12)	-0.0163(12)
M1naU331	-0.0001(11)	-0.0056(11)
M1naU121	0.0006(9)	-0.0027(9)
M1naU131	-0.0005(8)	-0.0012(8)
M1naU231	0.0003(8)	0.0021(8)
M1caU111	0.0002(9)	-0.0048(9)
M1caU221	0.0020(12)	-0.0163(12)
M1caU331	-0.0001(11)	-0.0056(11)
M1caU121	0.0006(9)	-0.0027(9)
M1caU131	-0.0005(8)	-0.0012(8)
M1caU231	0.0003(8)	0.0021(8)
M2naU111	-0.0021(9)	0.0079(9)
M2naU221	-0.0015(9)	0.0099(9)
M2naU331	-0.0036(10)	0.0102(10)
M2naU121	0.0010(7)	0.0003(7)
M2naU131	-0.0010(8)	0.0050(7)
M2naU231	0.0007(7)	0.0000(7)
M2caU111	-0.0021(9)	0.0079(9)
M2caU221	-0.0015(9)	0.0099(9)
M2caU331	-0.0036(10)	0.0102(10)
M2caU121	0.0010(7)	0.0003(7)
M2caU131	-0.0010(8)	0.0050(7)
M2caU231	0.0007(7)	0.0000(7)
T1osiU111	-0.0002(4)	0.0002(4)
T1osiU221	0.0002(3)	-0.0001(3)
T1osiU331	-0.0001(3)	-0.0001(3)
T1osiU121	-0.0002(3)	0.0001(2)
T1osiU131	0.0001(3)	0.0002(3)
T1osiU231	-0.0003(2)	-0.0002(2)
T1msiU111	0.0003(4)	-0.0002(4)
T1msiU221	-0.0003(3)	0.0001(3)
T1msiU331	0.0003(3)	0.0002(3)
T1msiU121	-0.0002(2)	0.0003(2)
T1msiU131	0.0002(3)	0.0002(3)
T1msiU231	0.0001(2)	0.0000(2)
T2osiU111	0.0001(3)	0.0000(3)
T2osiU221	0.0002(3)	0.0002(3)
T2osiU331	0.0001(3)	-0.0001(3)
T2osiU121	-0.0001(2)	-0.0004(2)
T2osiU131	-0.0001(3)	0.0000(3)
T2osiU231	-0.0001(2)	-0.0001(2)
T2msiU111	0.0001(3)	0.0000(3)
T2msiU221	-0.0004(3)	-0.0002(3)
T2msiU331	0.0002(3)	0.0001(3)
T2msiU121	0.0002(2)	0.0005(2)
T2msiU131	0.0001(3)	-0.0001(3)
T2msiU231	0.0000(2)	0.0006(2)
T1oalU111	-0.0002(4)	0.0002(4)
T1oalU221	0.0002(3)	-0.0001(3)
T1oalU331	-0.0001(3)	-0.0001(3)
T1oalU121	-0.0002(3)	0.0001(2)
T1oalU131	0.0001(3)	0.0002(3)
T1oalU231	-0.0003(2)	-0.0002(2)
T1malU111	0.0003(4)	-0.0002(4)
T1malU221	-0.0003(3)	0.0001(3)
T1malU331	0.0003(3)	0.0002(3)
T1malU121	-0.0002(2)	0.0003(2)
T1malU131	0.0002(3)	0.0002(3)
T1malU231	0.0001(2)	0.0000(2)
T2oalU111	0.0001(3)	0.0000(3)
T2oalU221	0.0002(3)	0.0002(3)
T2oalU331	0.0001(3)	-0.0001(3)
T2oalU121	-0.0001(2)	-0.0004(2)
T2oalU131	-0.0001(3)	0.0000(3)
T2oalU231	-0.0001(2)	-0.0001(2)
T2malU111	0.0001(3)	0.0000(3)
T2malU221	-0.0004(3)	-0.0002(3)
T2malU331	0.0002(3)	0.0001(3)
T2malU121	0.0002(2)	0.0005(2)
T2malU131	0.0001(3)	-0.0001(3)
T2malU231	0.0000(2)	0.0006(2)
Oa1U111	-0.0006(11)	0.0017(10)
Oa1U221	-0.0005(8)	0.0018(8)
Oa1U331	0.0002(9)	-0.0001(9)
Oa1U121	-0.0008(7)	0.0004(7)
Oa1U131	-0.0002(8)	0.0004(8)
Oa1U231	-0.0007(6)	0.0005(6)
Oa2U111	-0.0002(9)	-0.0008(9)
Oa2U221	0.0001(7)	-0.0005(7)
Oa2U331	-0.0002(8)	0.0002(8)
Oa2U121	-0.0009(6)	0.0010(6)
Oa2U131	-0.0003(7)	0.0005(8)
Oa2U231	-0.0009(6)	0.0010(6)
OboU111	0.0007(10)	0.0002(10)
OboU221	0.0001(7)	-0.0004(7)
OboU331	0.0008(9)	0.0005(9)
OboU121	0.0009(6)	-0.0004(6)
OboU131	0.0005(8)	0.0007(8)
OboU231	0.0006(6)	-0.0010(6)
ObmU111	0.0001(10)	0.0002(10)
ObmU221	-0.0010(8)	0.0009(8)
ObmU331	-0.0008(10)	0.0015(10)
ObmU121	-0.0008(7)	-0.0001(7)
ObmU131	0.0001(9)	0.0020(9)
ObmU231	0.0002(7)	0.0004(7)
OcoU111	0.0001(10)	0.0007(10)
OcoU221	0.0008(8)	-0.0004(8)
OcoU331	0.0000(9)	-0.0007(9)
OcoU121	0.0006(7)	-0.0003(7)
OcoU131	-0.0005(8)	0.0005(8)
OcoU231	0.0001(6)	-0.0003(6)
OcmU111	0.0001(10)	-0.0010(10)
OcmU221	0.0016(8)	0.0014(8)
OcmU331	-0.0002(9)	0.0002(9)
OcmU121	-0.0001(7)	0.0008(7)
OcmU131	0.0000(8)	-0.0006(8)
OcmU231	-0.0005(6)	0.0001(7)
OdoU111	-0.0008(10)	0.0011(9)
OdoU221	-0.0009(7)	-0.0002(7)
OdoU331	0.0002(8)	0.0005(8)
OdoU121	0.0003(6)	-0.0004(6)
OdoU131	0.0000(8)	0.0011(8)
OdoU231	0.0001(6)	0.0000(6)
OdmU111	-0.0001(10)	-0.0002(10)
OdmU221	-0.0001(8)	0.0000(8)
OdmU331	0.0004(9)	-0.0001(9)
OdmU121	-0.0006(6)	0.0007(7)
OdmU131	0.0000(8)	-0.0015(8)
OdmU231	-0.0002(6)	0.0003(6)

VII_T-12-22a

Chemical data

Mineral Name: andesine [ Help ]

Formula analytical: An40 Ab59 Or1 [ Help ]

Structural Formula Sum: Ca0.4 Na0.6 Si2.6 Al1.4 O8 [ Help ]

Formula weight: 268.62 Da [ Help ]

Compound Source: Belleau-Desaulniers area, Quebec [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,-x3,-x4
3	x1+1/2,x2+1/2,x3,x4+1/2
4	-x1+1/2,-x2+1/2,-x3,-x4+1/2
5	x1,x2,x3+1/2,x4+1/2
6	-x1,-x2,-x3+1/2,-x4+1/2
7	x1+1/2,x2+1/2,x3+1/2,x4
8	-x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.1535(2) Å [ Help ]

b: 12.84680(10) Å [ Help ]

c: 14.2222(2) Å [ Help ]

α: 93.6824(6) ° [ Help ]

β: 116.3436(8) ° [ Help ]

γ: 89.7187(14) ° [ Help ]

Volume: 1331.79(4) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.08820(25)	0.02754(25)	-0.28556(23)

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 1.185 mm^-1 [ Help ]

Refinement details

Total nb. of reflections: 6100 [ Help ]

Nb. of observed reflections: 3376 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0312 [ Help ]

wR(obs): 0.1034 [ Help ]

R(all): 0.0523 [ Help ]

wR(all): 0.1096 [ Help ]

S(all): 1.39 [ Help ]

S(obs): 1.81 [ Help ]

Nb. of reflections: 6100 [ Help ]

Nb. of parameters: 384 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 151 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.0016I²) [ Help ]

Δ/σ(max): 0.0377 [ Help ]

Δ/σ(mean): 0.0030 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
M1na	Na	0.26637(12)	-0.0153(3)	0.08091(18)	Uani	0.0295(7)	8	0.6	d	.	.	.
M1ca	Ca	0.26637(12)	-0.0153(3)	0.08091(18)	Uani	0.0295(7)	8	0.055(4)	d	.	.	.
M2ca	Ca	0.27233(14)	0.02911(10)	0.04926(10)	Uani	0.0186(3)	8	0.345(4)	d	.	.	.
T1osi	Si	0.49301(4)	0.33547(3)	-0.10659(2)	Uani	0.00844(11)	8	0.4012	d	.	.	.
T1msi	Si	0.50308(4)	0.31728(2)	0.11600(2)	Uani	0.00833(11)	8	0.7425	d	.	.	.
T2osi	Si	0.68648(4)	0.10886(2)	0.15814(2)	Uani	0.00787(11)	8	0.7347	d	.	.	.
T2msi	Si	0.18093(4)	0.37924(2)	0.17849(2)	Uani	0.00778(11)	8	0.7217	d	.	.	.
T1oal	Al	0.49301(4)	0.33547(3)	-0.10659(2)	Uani	0.00844(11)	8	0.5988	d	.	.	.
T1mal	Al	0.50308(4)	0.31728(2)	0.11600(2)	Uani	0.00833(11)	8	0.2575	d	.	.	.
T2oal	Al	0.68648(4)	0.10886(2)	0.15814(2)	Uani	0.00787(11)	8	0.2653	d	.	.	.
T2mal	Al	0.18093(4)	0.37924(2)	0.17849(2)	Uani	0.00778(11)	8	0.2783	d	.	.	.
Oa1	O	0.49624(12)	0.37007(7)	0.01129(6)	Uani	0.0171(3)	8	1	d	.	.	.
Oa2	O	0.58269(11)	-0.00737(6)	0.13907(6)	Uani	0.0112(3)	8	1	d	.	.	.
Obo	O	0.81305(12)	0.10522(7)	0.09472(7)	Uani	0.0150(3)	8	1	d	.	.	.
Obm	O	0.31648(12)	0.35164(8)	0.12356(8)	Uani	0.0197(3)	8	1	d	.	.	.
Oco	O	0.48707(12)	0.20735(7)	-0.13924(6)	Uani	0.0151(3)	8	1	d	.	.	.
Ocm	O	0.51580(12)	0.18896(7)	0.10804(6)	Uani	0.0165(3)	8	1	d	.	.	.
Odo	O	0.30001(11)	0.39179(7)	0.30763(6)	Uani	0.0139(3)	8	1	d	.	.	.
Odm	O	0.68887(12)	0.36697(7)	0.21589(7)	Uani	0.0164(3)	8	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
M1na	Na	0.0050(4)	0.0590(16)	0.0201(8)	-0.0071(5)	0.0052(3)	-0.0261(10)
M1ca	Ca	0.0050(4)	0.0590(16)	0.0201(8)	-0.0071(5)	0.0052(3)	-0.0261(10)
M2ca	Ca	0.0112(4)	0.0259(6)	0.0145(5)	0.0041(3)	0.0027(3)	-0.0047(4)
T1osi	Si	0.00796(15)	0.01227(17)	0.00507(14)	-0.00203(11)	0.00270(11)	0.00172(11)
T1msi	Si	0.00749(15)	0.01287(16)	0.00457(14)	0.00277(11)	0.00254(11)	0.00131(10)
T2osi	Si	0.00703(15)	0.00918(15)	0.00671(14)	0.00034(10)	0.00238(11)	0.00083(10)
T2msi	Si	0.00686(15)	0.01006(16)	0.00616(14)	0.00000(11)	0.00251(11)	0.00180(10)
T1oal	Al	0.00796(15)	0.01227(17)	0.00507(14)	-0.00203(11)	0.00270(11)	0.00172(11)
T1mal	Al	0.00749(15)	0.01287(16)	0.00457(14)	0.00277(11)	0.00254(11)	0.00131(10)
T2oal	Al	0.00703(15)	0.00918(15)	0.00671(14)	0.00034(10)	0.00238(11)	0.00083(10)
T2mal	Al	0.00686(15)	0.01006(16)	0.00616(14)	0.00000(11)	0.00251(11)	0.00180(10)
Oa1	O	0.0223(5)	0.0232(5)	0.0088(4)	0.0019(4)	0.0092(3)	0.0046(3)
Oa2	O	0.0115(4)	0.0128(4)	0.0085(3)	-0.0005(3)	0.0035(3)	0.0022(3)
Obo	O	0.0157(4)	0.0147(4)	0.0166(4)	-0.0009(3)	0.0091(3)	0.0007(3)
Obm	O	0.0154(4)	0.0221(5)	0.0247(5)	0.0006(3)	0.0120(4)	-0.0015(4)
Oco	O	0.0139(4)	0.0193(4)	0.0114(4)	-0.0026(3)	0.0048(3)	0.0024(3)
Ocm	O	0.0135(4)	0.0210(5)	0.0106(4)	0.0052(3)	0.0021(3)	-0.0022(3)
Odo	O	0.0131(4)	0.0164(4)	0.0082(4)	-0.0009(3)	0.0009(3)	0.0021(3)
Odm	O	0.0133(4)	0.0179(4)	0.0112(4)	0.0006(3)	-0.0002(3)	-0.0013(3)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_1
1	1

Table: (Show/hide table) [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label	_jana_atom_site_occ_Fourier_absolute
M1na	0.6
M1ca	0.055(4)
M2ca	0.345(4)
T1osi	0.4012
T1msi	0.7425
T2osi	0.7347
T2msi	0.7216
T1oal	0.5988
T1mal	0.2575
T2oal	0.2653
T2mal	0.2784

Definition of the occupation Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Wave vector code
M1nao1	M1na	1
M1cao1	M1ca	1
M2cao1	M2ca	1
T1osio1	T1osi	1
T1msio1	T1msi	1
T2osio1	T2osi	1
T2msio1	T2msi	1
T1oalo1	T1oal	1
T1malo1	T1mal	1
T2oalo1	T2oal	1
T2malo1	T2mal	1

Occupation Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1nao1	0.001(3)	0.009(3)
M1cao1	-0.004(5)	0.005(6)
M2cao1	0.005(6)	-0.014(6)
T1osio1	0.1324	-0.007
T1msio1	-0.0981	0.0855
T2osio1	0.0874	-0.0076
T2msio1	0.1221	0.02
T1oalo1	-0.1324	0.007
T1malo1	0.0981	-0.0855
T2oalo1	-0.0874	0.0076
T2malo1	-0.1221	-0.02

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
M1nax1	M1na	x	1
M1nay1	M1na	y	1
M1naz1	M1na	z	1
M1cax1	M1ca	x	1
M1cay1	M1ca	y	1
M1caz1	M1ca	z	1
M2cax1	M2ca	x	1
M2cay1	M2ca	y	1
M2caz1	M2ca	z	1
T1osix1	T1osi	x	1
T1osiy1	T1osi	y	1
T1osiz1	T1osi	z	1
T1msix1	T1msi	x	1
T1msiy1	T1msi	y	1
T1msiz1	T1msi	z	1
T2osix1	T2osi	x	1
T2osiy1	T2osi	y	1
T2osiz1	T2osi	z	1
T2msix1	T2msi	x	1
T2msiy1	T2msi	y	1
T2msiz1	T2msi	z	1
T1oalx1	T1oal	x	1
T1oaly1	T1oal	y	1
T1oalz1	T1oal	z	1
T1malx1	T1mal	x	1
T1maly1	T1mal	y	1
T1malz1	T1mal	z	1
T2oalx1	T2oal	x	1
T2oaly1	T2oal	y	1
T2oalz1	T2oal	z	1
T2malx1	T2mal	x	1
T2maly1	T2mal	y	1
T2malz1	T2mal	z	1
Oa1x1	Oa1	x	1
Oa1y1	Oa1	y	1
Oa1z1	Oa1	z	1
Oa2x1	Oa2	x	1
Oa2y1	Oa2	y	1
Oa2z1	Oa2	z	1
Obox1	Obo	x	1
Oboy1	Obo	y	1
Oboz1	Obo	z	1
Obmx1	Obm	x	1
Obmy1	Obm	y	1
Obmz1	Obm	z	1
Ocox1	Oco	x	1
Ocoy1	Oco	y	1
Ocoz1	Oco	z	1
Ocmx1	Ocm	x	1
Ocmy1	Ocm	y	1
Ocmz1	Ocm	z	1
Odox1	Odo	x	1
Odoy1	Odo	y	1
Odoz1	Odo	z	1
Odmx1	Odm	x	1
Odmy1	Odm	y	1
Odmz1	Odm	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1nax1	-0.00170(17)	0.00127(17)
M1nay1	0.0039(3)	-0.0129(3)
M1naz1	-0.00266(19)	0.0048(2)
M1cax1	-0.00170(17)	0.00127(17)
M1cay1	0.0039(3)	-0.0129(3)
M1caz1	-0.00266(19)	0.0048(2)
M2cax1	-0.0016(2)	-0.0002(2)
M2cay1	0.00012(16)	-0.00216(14)
M2caz1	-0.00021(15)	0.00034(13)
T1osix1	-0.00090(6)	-0.00235(6)
T1osiy1	0.00058(3)	0.00411(3)
T1osiz1	0.00098(3)	0.00056(3)
T1msix1	-0.00060(6)	0.00278(6)
T1msiy1	-0.00011(3)	0.00396(3)
T1msiz1	0.00097(3)	-0.00049(3)
T2osix1	-0.00171(6)	0.00085(6)
T2osiy1	-0.00091(3)	0.00251(3)
T2osiz1	0.00012(3)	-0.00078(3)
T2msix1	-0.00048(6)	0.00185(6)
T2msiy1	0.00080(3)	-0.00308(3)
T2msiz1	0.00056(3)	-0.00014(3)
T1oalx1	-0.00090(6)	-0.00235(6)
T1oaly1	0.00058(3)	0.00411(3)
T1oalz1	0.00098(3)	0.00056(3)
T1malx1	-0.00060(6)	0.00278(6)
T1maly1	-0.00011(3)	0.00396(3)
T1malz1	0.00097(3)	-0.00049(3)
T2oalx1	-0.00171(6)	0.00085(6)
T2oaly1	-0.00091(3)	0.00251(3)
T2oalz1	0.00012(3)	-0.00078(3)
T2malx1	-0.00048(6)	0.00185(6)
T2maly1	0.00080(3)	-0.00308(3)
T2malz1	0.00056(3)	-0.00014(3)
Oa1x1	-0.00229(15)	-0.00092(16)
Oa1y1	-0.00041(8)	0.00600(8)
Oa1z1	-0.00018(8)	0.00075(8)
Oa2x1	-0.00135(15)	-0.00184(14)
Oa2y1	0.00012(7)	0.00366(7)
Oa2z1	0.00026(8)	0.00000(8)
Obox1	-0.00292(15)	0.00173(15)
Oboy1	-0.00034(8)	-0.00272(8)
Oboz1	0.00078(8)	0.00005(8)
Obmx1	-0.00064(16)	0.00417(16)
Obmy1	-0.00036(8)	-0.00068(8)
Obmz1	0.00270(9)	0.00145(9)
Ocox1	0.00091(15)	-0.00405(15)
Ocoy1	0.00212(8)	0.00431(8)
Ocoz1	0.00103(8)	0.00083(8)
Ocmx1	0.00000(16)	0.00519(15)
Ocmy1	-0.00135(8)	0.00530(8)
Ocmz1	0.00069(8)	-0.00233(8)
Odox1	-0.00227(15)	0.00207(15)
Odoy1	0.00051(8)	-0.00414(8)
Odoz1	-0.00081(8)	0.00005(8)
Odmx1	0.00243(15)	0.00051(15)
Odmy1	0.00044(8)	0.00379(8)
Odmz1	0.00089(8)	-0.00049(8)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
M1naU111	M1na	U11	1
M1naU221	M1na	U22	1
M1naU331	M1na	U33	1
M1naU121	M1na	U12	1
M1naU131	M1na	U13	1
M1naU231	M1na	U23	1
M1caU111	M1ca	U11	1
M1caU221	M1ca	U22	1
M1caU331	M1ca	U33	1
M1caU121	M1ca	U12	1
M1caU131	M1ca	U13	1
M1caU231	M1ca	U23	1
M2caU111	M2ca	U11	1
M2caU221	M2ca	U22	1
M2caU331	M2ca	U33	1
M2caU121	M2ca	U12	1
M2caU131	M2ca	U13	1
M2caU231	M2ca	U23	1
T1osiU111	T1osi	U11	1
T1osiU221	T1osi	U22	1
T1osiU331	T1osi	U33	1
T1osiU121	T1osi	U12	1
T1osiU131	T1osi	U13	1
T1osiU231	T1osi	U23	1
T1msiU111	T1msi	U11	1
T1msiU221	T1msi	U22	1
T1msiU331	T1msi	U33	1
T1msiU121	T1msi	U12	1
T1msiU131	T1msi	U13	1
T1msiU231	T1msi	U23	1
T2osiU111	T2osi	U11	1
T2osiU221	T2osi	U22	1
T2osiU331	T2osi	U33	1
T2osiU121	T2osi	U12	1
T2osiU131	T2osi	U13	1
T2osiU231	T2osi	U23	1
T2msiU111	T2msi	U11	1
T2msiU221	T2msi	U22	1
T2msiU331	T2msi	U33	1
T2msiU121	T2msi	U12	1
T2msiU131	T2msi	U13	1
T2msiU231	T2msi	U23	1
T1oalU111	T1oal	U11	1
T1oalU221	T1oal	U22	1
T1oalU331	T1oal	U33	1
T1oalU121	T1oal	U12	1
T1oalU131	T1oal	U13	1
T1oalU231	T1oal	U23	1
T1malU111	T1mal	U11	1
T1malU221	T1mal	U22	1
T1malU331	T1mal	U33	1
T1malU121	T1mal	U12	1
T1malU131	T1mal	U13	1
T1malU231	T1mal	U23	1
T2oalU111	T2oal	U11	1
T2oalU221	T2oal	U22	1
T2oalU331	T2oal	U33	1
T2oalU121	T2oal	U12	1
T2oalU131	T2oal	U13	1
T2oalU231	T2oal	U23	1
T2malU111	T2mal	U11	1
T2malU221	T2mal	U22	1
T2malU331	T2mal	U33	1
T2malU121	T2mal	U12	1
T2malU131	T2mal	U13	1
T2malU231	T2mal	U23	1
Oa1U111	Oa1	U11	1
Oa1U221	Oa1	U22	1
Oa1U331	Oa1	U33	1
Oa1U121	Oa1	U12	1
Oa1U131	Oa1	U13	1
Oa1U231	Oa1	U23	1
Oa2U111	Oa2	U11	1
Oa2U221	Oa2	U22	1
Oa2U331	Oa2	U33	1
Oa2U121	Oa2	U12	1
Oa2U131	Oa2	U13	1
Oa2U231	Oa2	U23	1
OboU111	Obo	U11	1
OboU221	Obo	U22	1
OboU331	Obo	U33	1
OboU121	Obo	U12	1
OboU131	Obo	U13	1
OboU231	Obo	U23	1
ObmU111	Obm	U11	1
ObmU221	Obm	U22	1
ObmU331	Obm	U33	1
ObmU121	Obm	U12	1
ObmU131	Obm	U13	1
ObmU231	Obm	U23	1
OcoU111	Oco	U11	1
OcoU221	Oco	U22	1
OcoU331	Oco	U33	1
OcoU121	Oco	U12	1
OcoU131	Oco	U13	1
OcoU231	Oco	U23	1
OcmU111	Ocm	U11	1
OcmU221	Ocm	U22	1
OcmU331	Ocm	U33	1
OcmU121	Ocm	U12	1
OcmU131	Ocm	U13	1
OcmU231	Ocm	U23	1
OdoU111	Odo	U11	1
OdoU221	Odo	U22	1
OdoU331	Odo	U33	1
OdoU121	Odo	U12	1
OdoU131	Odo	U13	1
OdoU231	Odo	U23	1
OdmU111	Odm	U11	1
OdmU221	Odm	U22	1
OdmU331	Odm	U33	1
OdmU121	Odm	U12	1
OdmU131	Odm	U13	1
OdmU231	Odm	U23	1

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1naU111	-0.0007(6)	-0.0042(6)
M1naU221	0.0050(17)	-0.038(2)
M1naU331	0.0012(10)	-0.0119(11)
M1naU121	0.0015(6)	-0.0002(7)
M1naU131	-0.0008(5)	-0.0015(6)
M1naU231	-0.0018(10)	0.0146(12)
M1caU111	-0.0007(6)	-0.0042(6)
M1caU221	0.0050(17)	-0.038(2)
M1caU331	0.0012(10)	-0.0119(11)
M1caU121	0.0015(6)	-0.0002(7)
M1caU131	-0.0008(5)	-0.0015(6)
M1caU231	-0.0018(10)	0.0146(12)
M2caU111	-0.0023(6)	0.0063(6)
M2caU221	-0.0055(9)	0.0146(9)
M2caU331	-0.0047(7)	0.0084(7)
M2caU121	-0.0003(5)	0.0021(5)
M2caU131	-0.0001(5)	0.0007(5)
M2caU231	0.0025(6)	-0.0029(6)
T1osiU111	-0.0003(2)	0.0002(2)
T1osiU221	0.0003(2)	-0.0009(2)
T1osiU331	-0.0004(2)	0.0001(2)
T1osiU121	-0.00043(18)	0.00022(18)
T1osiU131	0.00006(18)	0.00015(19)
T1osiU231	-0.00048(17)	-0.00025(17)
T1msiU111	0.0001(2)	0.0001(2)
T1msiU221	-0.0001(2)	0.0009(2)
T1msiU331	0.0001(2)	0.0002(2)
T1msiU121	-0.00026(17)	0.00027(17)
T1msiU131	0.00022(18)	0.00036(18)
T1msiU231	-0.00013(16)	0.00005(16)
T2osiU111	0.0002(2)	0.0001(2)
T2osiU221	0.0000(2)	-0.0001(2)
T2osiU331	0.0005(2)	-0.0001(2)
T2osiU121	-0.00022(16)	-0.00045(16)
T2osiU131	-0.00004(18)	0.00009(18)
T2osiU231	-0.00042(16)	-0.00035(16)
T2msiU111	0.0001(2)	0.0001(2)
T2msiU221	-0.0006(2)	-0.0003(2)
T2msiU331	0.0002(2)	0.0000(2)
T2msiU121	0.00049(17)	0.00032(16)
T2msiU131	0.00018(18)	-0.00002(18)
T2msiU231	0.00010(16)	0.00034(16)
T1oalU111	-0.0003(2)	0.0002(2)
T1oalU221	0.0003(2)	-0.0009(2)
T1oalU331	-0.0004(2)	0.0001(2)
T1oalU121	-0.00043(18)	0.00022(18)
T1oalU131	0.00006(18)	0.00015(19)
T1oalU231	-0.00048(17)	-0.00025(17)
T1malU111	0.0001(2)	0.0001(2)
T1malU221	-0.0001(2)	0.0009(2)
T1malU331	0.0001(2)	0.0002(2)
T1malU121	-0.00026(17)	0.00027(17)
T1malU131	0.00022(18)	0.00036(18)
T1malU231	-0.00013(16)	0.00005(16)
T2oalU111	0.0002(2)	0.0001(2)
T2oalU221	0.0000(2)	-0.0001(2)
T2oalU331	0.0005(2)	-0.0001(2)
T2oalU121	-0.00022(16)	-0.00045(16)
T2oalU131	-0.00004(18)	0.00009(18)
T2oalU231	-0.00042(16)	-0.00035(16)
T2malU111	0.0001(2)	0.0001(2)
T2malU221	-0.0006(2)	-0.0003(2)
T2malU331	0.0002(2)	0.0000(2)
T2malU121	0.00049(17)	0.00032(16)
T2malU131	0.00018(18)	-0.00002(18)
T2malU231	0.00010(16)	0.00034(16)
Oa1U111	-0.0021(7)	0.0037(7)
Oa1U221	-0.0024(6)	0.0013(6)
Oa1U331	0.0003(6)	0.0001(5)
Oa1U121	-0.0016(5)	0.0004(5)
Oa1U131	-0.0005(5)	0.0009(5)
Oa1U231	-0.0010(5)	0.0007(5)
Oa2U111	0.0006(6)	-0.0005(6)
Oa2U221	0.0003(5)	0.0011(5)
Oa2U331	-0.0001(5)	0.0001(5)
Oa2U121	-0.0013(4)	0.0000(4)
Oa2U131	0.0003(5)	0.0006(5)
Oa2U231	-0.0016(4)	0.0006(4)
OboU111	-0.0002(7)	0.0008(7)
OboU221	-0.0007(6)	-0.0003(6)
OboU331	0.0014(6)	-0.0003(6)
OboU121	0.0011(5)	0.0004(5)
OboU131	0.0001(5)	0.0010(5)
OboU231	0.0003(5)	-0.0005(5)
ObmU111	0.0016(7)	0.0000(7)
ObmU221	-0.0014(6)	0.0024(6)
ObmU331	0.0008(7)	0.0039(7)
ObmU121	-0.0002(5)	0.0003(5)
ObmU131	0.0019(6)	0.0024(6)
ObmU231	0.0009(5)	0.0007(5)
OcoU111	0.0010(6)	-0.0002(7)
OcoU221	0.0021(6)	-0.0008(6)
OcoU331	0.0002(6)	-0.0014(6)
OcoU121	0.0013(5)	0.0001(5)
OcoU131	0.0010(5)	-0.0006(5)
OcoU231	0.0002(5)	-0.0005(5)
OcmU111	-0.0016(6)	-0.0004(7)
OcmU221	0.0025(6)	0.0021(6)
OcmU331	-0.0005(6)	0.0003(6)
OcmU121	0.0011(5)	0.0014(5)
OcmU131	-0.0003(5)	-0.0006(5)
OcmU231	0.0000(5)	0.0002(5)
OdoU111	-0.0004(6)	0.0009(6)
OdoU221	-0.0005(6)	0.0005(6)
OdoU331	-0.0006(5)	-0.0002(5)
OdoU121	0.0009(5)	-0.0011(5)
OdoU131	-0.0006(5)	0.0003(5)
OdoU231	-0.0001(4)	0.0001(4)
OdmU111	0.0002(6)	0.0010(6)
OdmU221	-0.0012(6)	0.0005(6)
OdmU331	0.0005(6)	-0.0004(6)
OdmU121	-0.0003(5)	0.0006(5)
OdmU131	0.0001(5)	-0.0016(5)
OdmU231	-0.0004(5)	-0.0005(5)

VIII_89GM69

Chemical data

Mineral Name: andesine [ Help ]

Formula analytical: An41 Ab59 [ Help ]

Structural Formula Sum: Ca0.41 Na0.59 Si2.59 Al1.41 O8 [ Help ]

Formula weight: 268.78 Da [ Help ]

Compound Source: Seiad Creek, California [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,-x3,-x4
3	x1+1/2,x2+1/2,x3,x4+1/2
4	-x1+1/2,-x2+1/2,-x3,-x4+1/2
5	x1,x2,x3+1/2,x4+1/2
6	-x1,-x2,-x3+1/2,-x4+1/2
7	x1+1/2,x2+1/2,x3+1/2,x4
8	-x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.1461(3) Å [ Help ]

b: 12.8414(2) Å [ Help ]

c: 14.2192(4) Å [ Help ]

α: 93.7316(13) ° [ Help ]

β: 116.3222(18) ° [ Help ]

γ: 89.647(3) ° [ Help ]

Volume: 1329.95(7) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.08960(13)	0.03030(13)	-0.28138(12)

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 1.193 mm^-1 [ Help ]

Refinement details

Total nb. of reflections: 7197 [ Help ]

Nb. of observed reflections: 4501 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0292 [ Help ]

wR(obs): 0.0879 [ Help ]

R(all): 0.0488 [ Help ]

wR(all): 0.0916 [ Help ]

S(all): 1.23 [ Help ]

S(obs): 1.51 [ Help ]

Nb. of reflections: 7197 [ Help ]

Nb. of parameters: 382 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 151 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.0016I²) [ Help ]

Δ/σ(max): 0.0305 [ Help ]

Δ/σ(mean): 0.0036 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
M1na	Na	0.26648(15)	-0.01168(17)	0.07934(13)	Uani	0.0304(5)	8	0.59	d	.	.	.
M1ca	Ca	0.26648(15)	-0.01168(17)	0.07934(13)	Uani	0.0304(5)	8	0.078(2)	d	.	.	.
M2ca	Ca	0.27131(13)	0.02940(9)	0.04857(8)	Uani	0.0182(3)	8	0.332(2)	d	.	.	.
T1osi	Si	0.49339(4)	0.33565(2)	-0.10645(2)	Uani	0.00807(9)	8	0.4039	d	.	.	.
T1msi	Si	0.50315(4)	0.31776(2)	0.116197(19)	Uani	0.00786(9)	8	0.7352	d	.	.	.
T2osi	Si	0.68572(3)	0.10897(2)	0.15771(2)	Uani	0.00764(9)	8	0.741	d	.	.	.
T2msi	Si	0.18071(3)	0.37959(2)	0.17867(2)	Uani	0.00759(9)	8	0.7098	d	.	.	.
T1oal	Al	0.49339(4)	0.33565(2)	-0.10645(2)	Uani	0.00807(9)	8	0.596	d	.	.	.
T1mal	Al	0.50315(4)	0.31776(2)	0.116197(19)	Uani	0.00786(9)	8	0.2648	d	.	.	.
T2oal	Al	0.68572(3)	0.10897(2)	0.15771(2)	Uani	0.00764(9)	8	0.259	d	.	.	.
T2mal	Al	0.18071(3)	0.37959(2)	0.17867(2)	Uani	0.00759(9)	8	0.2902	d	.	.	.
Oa1	O	0.49729(11)	0.37088(6)	0.01196(5)	Uani	0.0157(3)	8	1	d	.	.	.
Oa2	O	0.58128(9)	-0.00686(5)	0.13869(5)	Uani	0.0105(2)	8	1	d	.	.	.
Obo	O	0.81174(10)	0.10494(6)	0.09402(6)	Uani	0.0139(2)	8	1	d	.	.	.
Obm	O	0.31641(10)	0.35243(6)	0.12358(7)	Uani	0.0189(3)	8	1	d	.	.	.
Oco	O	0.48688(10)	0.20701(6)	-0.13952(6)	Uani	0.0141(2)	8	1	d	.	.	.
Ocm	O	0.51563(10)	0.18936(6)	0.10767(6)	Uani	0.0149(2)	8	1	d	.	.	.
Odo	O	0.30024(10)	0.39254(6)	0.30807(5)	Uani	0.0129(2)	8	1	d	.	.	.
Odm	O	0.68957(10)	0.36678(6)	0.21644(6)	Uani	0.0156(2)	8	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
M1na	Na	0.0053(3)	0.0574(12)	0.0224(7)	-0.0041(5)	0.0044(4)	-0.0267(7)
M1ca	Ca	0.0053(3)	0.0574(12)	0.0224(7)	-0.0041(5)	0.0044(4)	-0.0267(7)
M2ca	Ca	0.0100(4)	0.0272(6)	0.0129(4)	0.0052(3)	0.0019(3)	-0.0054(4)
T1osi	Si	0.00666(12)	0.01103(13)	0.00602(12)	-0.00174(9)	0.00237(10)	0.00034(10)
T1msi	Si	0.00652(12)	0.01132(13)	0.00537(12)	0.00225(9)	0.00241(9)	0.00002(9)
T2osi	Si	0.00598(12)	0.00857(12)	0.00734(12)	-0.00013(9)	0.00216(9)	-0.00043(9)
T2msi	Si	0.00580(12)	0.00937(12)	0.00699(12)	0.00019(9)	0.00230(9)	0.00053(9)
T1oal	Al	0.00666(12)	0.01103(13)	0.00602(12)	-0.00174(9)	0.00237(10)	0.00034(10)
T1mal	Al	0.00652(12)	0.01132(13)	0.00537(12)	0.00225(9)	0.00241(9)	0.00002(9)
T2oal	Al	0.00598(12)	0.00857(12)	0.00734(12)	-0.00013(9)	0.00216(9)	-0.00043(9)
T2mal	Al	0.00580(12)	0.00937(12)	0.00699(12)	0.00019(9)	0.00230(9)	0.00053(9)
Oa1	O	0.0200(4)	0.0197(4)	0.0094(3)	0.0014(3)	0.0081(3)	0.0021(3)
Oa2	O	0.0096(3)	0.0115(3)	0.0098(3)	-0.0005(2)	0.0037(2)	0.0009(2)
Obo	O	0.0133(3)	0.0132(3)	0.0167(3)	-0.0016(3)	0.0083(3)	-0.0009(3)
Obm	O	0.0141(3)	0.0197(4)	0.0263(4)	0.0002(3)	0.0127(3)	-0.0032(3)
Oco	O	0.0120(3)	0.0174(4)	0.0119(3)	-0.0024(3)	0.0045(3)	0.0007(3)
Ocm	O	0.0116(3)	0.0186(4)	0.0106(3)	0.0038(3)	0.0019(3)	-0.0024(3)
Odo	O	0.0114(3)	0.0143(3)	0.0088(3)	-0.0008(3)	0.0006(2)	0.0002(3)
Odm	O	0.0122(3)	0.0161(4)	0.0119(3)	0.0002(3)	-0.0003(3)	-0.0026(3)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_1
1	1

Table: (Show/hide table) [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label	_jana_atom_site_occ_Fourier_absolute
M1na	0.59
M1ca	0.078(2)
M2ca	0.332(2)
T1osi	0.404
T1msi	0.7352
T2osi	0.741
T2msi	0.7098
T1oal	0.5961
T1mal	0.2648
T2oal	0.259
T2mal	0.2902

Definition of the occupation Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Wave vector code
M1nao1	M1na	1
M1cao1	M1ca	1
M2cao1	M2ca	1
T1osio1	T1osi	1
T1msio1	T1msi	1
T2osio1	T2osi	1
T2msio1	T2msi	1
T1oalo1	T1oal	1
T1malo1	T1mal	1
T2oalo1	T2oal	1
T2malo1	T2mal	1

Occupation Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1nao1	-0.037(2)	0.061(2)
M1cao1	0.0083	0.0731
M2cao1	0.037(2)	-0.132(2)
T1osio1	0.2667	-0.0169
T1msio1	-0.1873	0.1727
T2osio1	0.1706	-0.0175
T2msio1	0.2412	0.0435
T1oalo1	-0.2667	0.0169
T1malo1	0.1873	-0.1727
T2oalo1	-0.1706	0.0175
T2malo1	-0.2412	-0.0435

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
M1nax1	M1na	x	1
M1nay1	M1na	y	1
M1naz1	M1na	z	1
M1cax1	M1ca	x	1
M1cay1	M1ca	y	1
M1caz1	M1ca	z	1
M2cax1	M2ca	x	1
M2cay1	M2ca	y	1
M2caz1	M2ca	z	1
T1osix1	T1osi	x	1
T1osiy1	T1osi	y	1
T1osiz1	T1osi	z	1
T1msix1	T1msi	x	1
T1msiy1	T1msi	y	1
T1msiz1	T1msi	z	1
T2osix1	T2osi	x	1
T2osiy1	T2osi	y	1
T2osiz1	T2osi	z	1
T2msix1	T2msi	x	1
T2msiy1	T2msi	y	1
T2msiz1	T2msi	z	1
T1oalx1	T1oal	x	1
T1oaly1	T1oal	y	1
T1oalz1	T1oal	z	1
T1malx1	T1mal	x	1
T1maly1	T1mal	y	1
T1malz1	T1mal	z	1
T2oalx1	T2oal	x	1
T2oaly1	T2oal	y	1
T2oalz1	T2oal	z	1
T2malx1	T2mal	x	1
T2maly1	T2mal	y	1
T2malz1	T2mal	z	1
Oa1x1	Oa1	x	1
Oa1y1	Oa1	y	1
Oa1z1	Oa1	z	1
Oa2x1	Oa2	x	1
Oa2y1	Oa2	y	1
Oa2z1	Oa2	z	1
Obox1	Obo	x	1
Oboy1	Obo	y	1
Oboz1	Obo	z	1
Obmx1	Obm	x	1
Obmy1	Obm	y	1
Obmz1	Obm	z	1
Ocox1	Oco	x	1
Ocoy1	Oco	y	1
Ocoz1	Oco	z	1
Ocmx1	Ocm	x	1
Ocmy1	Ocm	y	1
Ocmz1	Ocm	z	1
Odox1	Odo	x	1
Odoy1	Odo	y	1
Odoz1	Odo	z	1
Odmx1	Odm	x	1
Odmy1	Odm	y	1
Odmz1	Odm	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1nax1	-0.00293(14)	0.00249(18)
M1nay1	0.00766(14)	-0.02344(20)
M1naz1	-0.00544(11)	0.00881(15)
M1cax1	-0.00293(14)	0.00249(18)
M1cay1	0.00766(14)	-0.02344(20)
M1caz1	-0.00544(11)	0.00881(15)
M2cax1	-0.00386(17)	0.00036(17)
M2cay1	-0.00023(10)	-0.00265(14)
M2caz1	-0.00014(10)	-0.00099(11)
T1osix1	-0.00172(5)	-0.00484(5)
T1osiy1	0.00110(3)	0.00815(3)
T1osiz1	0.00186(3)	0.00119(3)
T1msix1	-0.00131(5)	0.00580(5)
T1msiy1	-0.00022(3)	0.00786(3)
T1msiz1	0.00184(3)	-0.00090(3)
T2osix1	-0.00340(5)	0.00177(5)
T2osiy1	-0.00172(3)	0.00498(3)
T2osiz1	0.00024(3)	-0.00161(3)
T2msix1	-0.00092(5)	0.00384(5)
T2msiy1	0.00151(3)	-0.00606(3)
T2msiz1	0.00114(3)	-0.00008(3)
T1oalx1	-0.00172(5)	-0.00484(5)
T1oaly1	0.00110(3)	0.00815(3)
T1oalz1	0.00186(3)	0.00119(3)
T1malx1	-0.00131(5)	0.00580(5)
T1maly1	-0.00022(3)	0.00786(3)
T1malz1	0.00184(3)	-0.00090(3)
T2oalx1	-0.00340(5)	0.00177(5)
T2oaly1	-0.00172(3)	0.00498(3)
T2oalz1	0.00024(3)	-0.00161(3)
T2malx1	-0.00092(5)	0.00384(5)
T2maly1	0.00151(3)	-0.00606(3)
T2malz1	0.00114(3)	-0.00008(3)
Oa1x1	-0.00469(12)	-0.00177(12)
Oa1y1	-0.00077(7)	0.01227(7)
Oa1z1	-0.00062(6)	0.00164(6)
Oa2x1	-0.00292(11)	-0.00363(11)
Oa2y1	0.00062(6)	0.00702(6)
Oa2z1	0.00021(6)	-0.00005(6)
Obox1	-0.00588(11)	0.00310(11)
Oboy1	-0.00092(6)	-0.00532(7)
Oboz1	0.00166(6)	-0.00051(6)
Obmx1	-0.00113(12)	0.00937(12)
Obmy1	-0.00085(7)	-0.00111(7)
Obmz1	0.00549(7)	0.00372(7)
Ocox1	0.00169(11)	-0.00898(11)
Ocoy1	0.00413(7)	0.00835(7)
Ocoz1	0.00213(6)	0.00161(6)
Ocmx1	-0.00018(12)	0.01149(11)
Ocmy1	-0.00264(7)	0.01080(7)
Ocmz1	0.00125(6)	-0.00474(6)
Odox1	-0.00504(11)	0.00363(11)
Odoy1	0.00085(6)	-0.00853(7)
Odoz1	-0.00159(6)	0.00005(6)
Odmx1	0.00458(11)	0.00141(11)
Odmy1	0.00081(7)	0.00793(7)
Odmz1	0.00184(6)	-0.00138(6)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
M1naU111	M1na	U11	1
M1naU221	M1na	U22	1
M1naU331	M1na	U33	1
M1naU121	M1na	U12	1
M1naU131	M1na	U13	1
M1naU231	M1na	U23	1
M1caU111	M1ca	U11	1
M1caU221	M1ca	U22	1
M1caU331	M1ca	U33	1
M1caU121	M1ca	U12	1
M1caU131	M1ca	U13	1
M1caU231	M1ca	U23	1
M2caU111	M2ca	U11	1
M2caU221	M2ca	U22	1
M2caU331	M2ca	U33	1
M2caU121	M2ca	U12	1
M2caU131	M2ca	U13	1
M2caU231	M2ca	U23	1
T1osiU111	T1osi	U11	1
T1osiU221	T1osi	U22	1
T1osiU331	T1osi	U33	1
T1osiU121	T1osi	U12	1
T1osiU131	T1osi	U13	1
T1osiU231	T1osi	U23	1
T1msiU111	T1msi	U11	1
T1msiU221	T1msi	U22	1
T1msiU331	T1msi	U33	1
T1msiU121	T1msi	U12	1
T1msiU131	T1msi	U13	1
T1msiU231	T1msi	U23	1
T2osiU111	T2osi	U11	1
T2osiU221	T2osi	U22	1
T2osiU331	T2osi	U33	1
T2osiU121	T2osi	U12	1
T2osiU131	T2osi	U13	1
T2osiU231	T2osi	U23	1
T2msiU111	T2msi	U11	1
T2msiU221	T2msi	U22	1
T2msiU331	T2msi	U33	1
T2msiU121	T2msi	U12	1
T2msiU131	T2msi	U13	1
T2msiU231	T2msi	U23	1
T1oalU111	T1oal	U11	1
T1oalU221	T1oal	U22	1
T1oalU331	T1oal	U33	1
T1oalU121	T1oal	U12	1
T1oalU131	T1oal	U13	1
T1oalU231	T1oal	U23	1
T1malU111	T1mal	U11	1
T1malU221	T1mal	U22	1
T1malU331	T1mal	U33	1
T1malU121	T1mal	U12	1
T1malU131	T1mal	U13	1
T1malU231	T1mal	U23	1
T2oalU111	T2oal	U11	1
T2oalU221	T2oal	U22	1
T2oalU331	T2oal	U33	1
T2oalU121	T2oal	U12	1
T2oalU131	T2oal	U13	1
T2oalU231	T2oal	U23	1
T2malU111	T2mal	U11	1
T2malU221	T2mal	U22	1
T2malU331	T2mal	U33	1
T2malU121	T2mal	U12	1
T2malU131	T2mal	U13	1
T2malU231	T2mal	U23	1
Oa1U111	Oa1	U11	1
Oa1U221	Oa1	U22	1
Oa1U331	Oa1	U33	1
Oa1U121	Oa1	U12	1
Oa1U131	Oa1	U13	1
Oa1U231	Oa1	U23	1
Oa2U111	Oa2	U11	1
Oa2U221	Oa2	U22	1
Oa2U331	Oa2	U33	1
Oa2U121	Oa2	U12	1
Oa2U131	Oa2	U13	1
Oa2U231	Oa2	U23	1
OboU111	Obo	U11	1
OboU221	Obo	U22	1
OboU331	Obo	U33	1
OboU121	Obo	U12	1
OboU131	Obo	U13	1
OboU231	Obo	U23	1
ObmU111	Obm	U11	1
ObmU221	Obm	U22	1
ObmU331	Obm	U33	1
ObmU121	Obm	U12	1
ObmU131	Obm	U13	1
ObmU231	Obm	U23	1
OcoU111	Oco	U11	1
OcoU221	Oco	U22	1
OcoU331	Oco	U33	1
OcoU121	Oco	U12	1
OcoU131	Oco	U13	1
OcoU231	Oco	U23	1
OcmU111	Ocm	U11	1
OcmU221	Ocm	U22	1
OcmU331	Ocm	U33	1
OcmU121	Ocm	U12	1
OcmU131	Ocm	U13	1
OcmU231	Ocm	U23	1
OdoU111	Odo	U11	1
OdoU221	Odo	U22	1
OdoU331	Odo	U33	1
OdoU121	Odo	U12	1
OdoU131	Odo	U13	1
OdoU231	Odo	U23	1
OdmU111	Odm	U11	1
OdmU221	Odm	U22	1
OdmU331	Odm	U33	1
OdmU121	Odm	U12	1
OdmU131	Odm	U13	1
OdmU231	Odm	U23	1

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1naU111	0.0000(4)	-0.0012(5)
M1naU221	0.0049(10)	-0.0443(13)
M1naU331	0.0014(6)	-0.0111(8)
M1naU121	0.0048(6)	-0.0027(7)
M1naU131	-0.0018(4)	0.0004(5)
M1naU231	-0.0002(6)	0.0182(8)
M1caU111	0.0000(4)	-0.0012(5)
M1caU221	0.0049(10)	-0.0443(13)
M1caU331	0.0014(6)	-0.0111(8)
M1caU121	0.0048(6)	-0.0027(7)
M1caU131	-0.0018(4)	0.0004(5)
M1caU231	-0.0002(6)	0.0182(8)
M2caU111	-0.0019(5)	0.0044(5)
M2caU221	-0.0068(7)	0.0207(9)
M2caU331	-0.0049(5)	0.0040(6)
M2caU121	-0.0011(4)	0.0043(5)
M2caU131	0.0006(4)	0.0003(4)
M2caU231	0.0040(4)	-0.0023(5)
T1osiU111	-0.00014(17)	0.00005(17)
T1osiU221	0.00015(20)	-0.00188(19)
T1osiU331	-0.00109(16)	-0.00022(17)
T1osiU121	-0.00089(15)	0.00042(15)
T1osiU131	0.00015(14)	0.00001(14)
T1osiU231	-0.00090(14)	-0.00037(14)
T1msiU111	0.00021(17)	-0.00007(16)
T1msiU221	-0.00092(19)	0.00135(18)
T1msiU331	0.00031(16)	0.00031(16)
T1msiU121	-0.00037(15)	0.00016(14)
T1msiU131	0.00033(14)	0.00042(13)
T1msiU231	-0.00026(14)	0.00020(13)
T2osiU111	0.00009(16)	-0.00032(16)
T2osiU221	-0.00021(18)	0.00036(18)
T2osiU331	0.00117(16)	-0.00036(16)
T2osiU121	-0.00018(14)	-0.00037(14)
T2osiU131	-0.00002(14)	0.00021(14)
T2osiU231	-0.00115(14)	-0.00024(13)
T2msiU111	0.00004(17)	0.00018(16)
T2msiU221	-0.00102(18)	-0.00088(18)
T2msiU331	0.00006(16)	0.00035(16)
T2msiU121	0.00080(14)	0.00023(14)
T2msiU131	-0.00005(14)	0.00023(13)
T2msiU231	-0.00006(14)	0.00021(13)
T1oalU111	-0.00014(17)	0.00005(17)
T1oalU221	0.00015(20)	-0.00188(19)
T1oalU331	-0.00109(16)	-0.00022(17)
T1oalU121	-0.00089(15)	0.00042(15)
T1oalU131	0.00015(14)	0.00001(14)
T1oalU231	-0.00090(14)	-0.00037(14)
T1malU111	0.00021(17)	-0.00007(16)
T1malU221	-0.00092(19)	0.00135(18)
T1malU331	0.00031(16)	0.00031(16)
T1malU121	-0.00037(15)	0.00016(14)
T1malU131	0.00033(14)	0.00042(13)
T1malU231	-0.00026(14)	0.00020(13)
T2oalU111	0.00009(16)	-0.00032(16)
T2oalU221	-0.00021(18)	0.00036(18)
T2oalU331	0.00117(16)	-0.00036(16)
T2oalU121	-0.00018(14)	-0.00037(14)
T2oalU131	-0.00002(14)	0.00021(14)
T2oalU231	-0.00115(14)	-0.00024(13)
T2malU111	0.00004(17)	0.00018(16)
T2malU221	-0.00102(18)	-0.00088(18)
T2malU331	0.00006(16)	0.00035(16)
T2malU121	0.00080(14)	0.00023(14)
T2malU131	-0.00005(14)	0.00023(13)
T2malU231	-0.00006(14)	0.00021(13)
Oa1U111	-0.0028(5)	0.0054(5)
Oa1U221	-0.0041(5)	0.0016(5)
Oa1U331	0.0002(4)	0.0006(4)
Oa1U121	-0.0029(4)	-0.0005(4)
Oa1U131	-0.0008(4)	0.0012(4)
Oa1U231	-0.0013(4)	0.0006(4)
Oa2U111	0.0005(4)	-0.0008(4)
Oa2U221	0.0002(5)	0.0011(4)
Oa2U331	0.0002(4)	0.0001(4)
Oa2U121	-0.0020(4)	0.0001(4)
Oa2U131	0.0006(4)	0.0001(4)
Oa2U231	-0.0021(3)	0.0004(3)
OboU111	-0.0006(5)	0.0005(5)
OboU221	-0.0013(5)	-0.0010(5)
OboU331	0.0023(5)	-0.0011(5)
OboU121	0.0021(4)	0.0004(4)
OboU131	0.0007(4)	0.0005(4)
OboU231	0.0013(4)	0.0000(4)
ObmU111	0.0035(5)	0.0013(5)
ObmU221	-0.0017(5)	0.0024(5)
ObmU331	-0.0004(5)	0.0082(5)
ObmU121	-0.0014(4)	0.0016(4)
ObmU131	0.0031(4)	0.0057(4)
ObmU231	0.0004(4)	0.0012(4)
OcoU111	0.0011(5)	0.0011(5)
OcoU221	0.0031(5)	-0.0048(5)
OcoU331	0.0004(4)	-0.0009(4)
OcoU121	0.0012(4)	0.0013(4)
OcoU131	0.0017(4)	-0.0003(4)
OcoU231	-0.0006(4)	-0.0012(4)
OcmU111	-0.0032(5)	0.0008(5)
OcmU221	0.0036(5)	0.0016(5)
OcmU331	-0.0001(4)	-0.0003(4)
OcmU121	0.0008(4)	0.0013(4)
OcmU131	-0.0002(4)	-0.0006(4)
OcmU231	0.0004(4)	0.0003(4)
OdoU111	-0.0009(5)	0.0003(4)
OdoU221	-0.0014(5)	0.0007(5)
OdoU331	-0.0005(4)	-0.0003(4)
OdoU121	0.0021(4)	-0.0014(4)
OdoU131	-0.0008(4)	-0.0003(4)
OdoU231	-0.0002(4)	0.0016(4)
OdmU111	0.0000(5)	0.0022(5)
OdmU221	-0.0021(5)	0.0010(5)
OdmU331	0.0002(4)	0.0003(4)
OdmU121	-0.0004(4)	0.0009(4)
OdmU131	-0.0007(4)	-0.0013(4)
OdmU231	-0.0020(4)	-0.0007(4)

IX_SK90-49-1

Chemical data

Mineral Name: andesine [ Help ]

Formula analytical: An42 Ab56 Or2 [ Help ]

Structural Formula Sum: Ca0.421 Na0.559 K0.02 Si2.58 Al1.42 O8 [ Help ]

Formula weight: 269.28 Da [ Help ]

Compound Source: Skaergaard [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,-x3,-x4
3	x1+1/2,x2+1/2,x3,x4+1/2
4	-x1+1/2,-x2+1/2,-x3,-x4+1/2
5	x1,x2,x3+1/2,x4+1/2
6	-x1,-x2,-x3+1/2,-x4+1/2
7	x1+1/2,x2+1/2,x3+1/2,x4
8	-x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.15750(10) Å [ Help ]

b: 12.85320(10) Å [ Help ]

c: 14.2184(2) Å [ Help ]

α: 93.6631(6) ° [ Help ]

β: 116.3030(9) ° [ Help ]

γ: 89.7779(13) ° [ Help ]

Volume: 1333.22(3) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.08049(12)	0.02925(12)	-0.27104(11)

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 1.209 mm^-1 [ Help ]

Refinement details

Total nb. of reflections: 6100 [ Help ]

Nb. of observed reflections: 4169 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0363 [ Help ]

wR(obs): 0.1253 [ Help ]

R(all): 0.0465 [ Help ]

wR(all): 0.1292 [ Help ]

S(all): 1.84 [ Help ]

S(obs): 2.20 [ Help ]

Nb. of reflections: 6100 [ Help ]

Nb. of parameters: 385 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 178 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.0016I²) [ Help ]

Δ/σ(max): 0.0465 [ Help ]

Δ/σ(mean): 0.0016 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
M1na	Na	0.26648(14)	-0.0160(3)	0.08169(19)	Uani	0.0307(8)	8	0.558(4)	d	.	.	.
M1ca	Ca	0.26648(14)	-0.0160(3)	0.08169(19)	Uani	0.0307(8)	8	0.074(5)	d	.	.	.
M2k	K	0.27143(13)	0.02950(9)	0.04901(9)	Uani	0.0172(4)	8	0.02	d	.	.	.
M2ca	Ca	0.27143(13)	0.02950(9)	0.04901(9)	Uani	0.0172(4)	8	0.348(7)	d	.	.	.
T1osi	Si	0.49357(5)	0.33560(3)	-0.10669(3)	Uani	0.00796(13)	8	0.4074	d	.	.	.
T1msi	Si	0.50309(5)	0.31742(3)	0.11608(3)	Uani	0.00822(13)	8	0.7328	d	.	.	.
T2osi	Si	0.68583(5)	0.10893(3)	0.15796(3)	Uani	0.00772(13)	8	0.7368	d	.	.	.
T2msi	Si	0.18088(5)	0.37940(3)	0.17869(3)	Uani	0.00745(13)	8	0.703	d	.	.	.
T1oal	Al	0.49357(5)	0.33560(3)	-0.10669(3)	Uani	0.00796(13)	8	0.5926	d	.	.	.
T1mal	Al	0.50309(5)	0.31742(3)	0.11608(3)	Uani	0.00822(13)	8	0.2672	d	.	.	.
T2oal	Al	0.68583(5)	0.10893(3)	0.15796(3)	Uani	0.00772(13)	8	0.2632	d	.	.	.
T2mal	Al	0.18088(5)	0.37940(3)	0.17869(3)	Uani	0.00745(13)	8	0.297	d	.	.	.
Oa1	O	0.49705(14)	0.37064(8)	0.01136(7)	Uani	0.0175(4)	8	1	d	.	.	.
Oa2	O	0.58161(12)	-0.00723(7)	0.13909(7)	Uani	0.0111(3)	8	1	d	.	.	.
Obo	O	0.81247(14)	0.10486(8)	0.09436(8)	Uani	0.0151(3)	8	1	d	.	.	.
Obm	O	0.31650(14)	0.35233(8)	0.12323(9)	Uani	0.0202(4)	8	1	d	.	.	.
Oco	O	0.48684(14)	0.20784(8)	-0.13969(7)	Uani	0.0156(3)	8	1	d	.	.	.
Ocm	O	0.51505(14)	0.18884(9)	0.10764(7)	Uani	0.0173(3)	8	1	d	.	.	.
Odo	O	0.30031(13)	0.39243(8)	0.30790(7)	Uani	0.0138(3)	8	1	d	.	.	.
Odm	O	0.68929(14)	0.36687(8)	0.21615(8)	Uani	0.0164(3)	8	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
M1na	Na	0.0043(5)	0.0644(18)	0.0186(9)	-0.0087(5)	0.0048(4)	-0.0284(11)
M1ca	Ca	0.0043(5)	0.0644(18)	0.0186(9)	-0.0087(5)	0.0048(4)	-0.0284(11)
M2k	K	0.0103(4)	0.0236(6)	0.0132(5)	0.0035(3)	0.0019(3)	-0.0052(4)
M2ca	Ca	0.0103(4)	0.0236(6)	0.0132(5)	0.0035(3)	0.0019(3)	-0.0052(4)
T1osi	Si	0.00759(18)	0.01112(18)	0.00477(17)	-0.00306(13)	0.00219(13)	0.00189(12)
T1msi	Si	0.00800(18)	0.01200(18)	0.00414(16)	0.00282(13)	0.00215(13)	0.00120(12)
T2osi	Si	0.00746(18)	0.00802(17)	0.00667(17)	0.00007(12)	0.00219(13)	0.00073(12)
T2msi	Si	0.00703(18)	0.00883(17)	0.00593(17)	-0.00069(12)	0.00217(13)	0.00190(12)
T1oal	Al	0.00759(18)	0.01112(18)	0.00477(17)	-0.00306(13)	0.00219(13)	0.00189(12)
T1mal	Al	0.00800(18)	0.01200(18)	0.00414(16)	0.00282(13)	0.00215(13)	0.00120(12)
T2oal	Al	0.00746(18)	0.00802(17)	0.00667(17)	0.00007(12)	0.00219(13)	0.00073(12)
T2mal	Al	0.00703(18)	0.00883(17)	0.00593(17)	-0.00069(12)	0.00217(13)	0.00190(12)
Oa1	O	0.0227(5)	0.0236(5)	0.0092(4)	0.0013(4)	0.0093(4)	0.0049(4)
Oa2	O	0.0121(4)	0.0114(4)	0.0092(4)	-0.0007(3)	0.0039(3)	0.0024(3)
Obo	O	0.0168(5)	0.0135(4)	0.0176(5)	-0.0014(4)	0.0099(4)	0.0009(3)
Obm	O	0.0162(5)	0.0194(5)	0.0280(5)	-0.0004(4)	0.0132(4)	-0.0022(4)
Oco	O	0.0152(5)	0.0192(5)	0.0118(4)	-0.0042(4)	0.0051(4)	0.0026(3)
Ocm	O	0.0145(5)	0.0212(5)	0.0112(4)	0.0060(4)	0.0016(4)	-0.0026(3)
Odo	O	0.0137(4)	0.0151(4)	0.0083(4)	-0.0018(3)	0.0008(3)	0.0022(3)
Odm	O	0.0132(5)	0.0169(5)	0.0119(4)	0.0009(4)	-0.0007(4)	-0.0013(3)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_1
1	1

Table: (Show/hide table) [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label	_jana_atom_site_occ_Fourier_absolute
M1na	0.559(4)
M1ca	0.074(5)
M2k	0.02
M2ca	0.348(7)
T1osi	0.4074
T1msi	0.7328
T2osi	0.7368
T2msi	0.703
T1oal	0.5926
T1mal	0.2672
T2oal	0.2632
T2mal	0.297

Definition of the occupation Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Wave vector code
M1nao1	M1na	1
M1cao1	M1ca	1
M2ko1	M2k	1
M2cao1	M2ca	1
T1osio1	T1osi	1
T1msio1	T1msi	1
T2osio1	T2osi	1
T2msio1	T2msi	1
T1oalo1	T1oal	1
T1malo1	T1mal	1
T2oalo1	T2oal	1
T2malo1	T2mal	1

Occupation Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1nao1	-0.006(3)	0.025(3)
M1cao1	-0.007(4)	0.008(5)
M2ko1	0	0
M2cao1	0.016(5)	-0.033(6)
T1osio1	0.1754	-0.0042
T1msio1	-0.1358	0.1022
T2osio1	0.1151	-0.0051
T2msio1	0.1581	0.025
T1oalo1	-0.1754	0.0042
T1malo1	0.1358	-0.1022
T2oalo1	-0.1151	0.0051
T2malo1	-0.1581	-0.025

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
M1nax1	M1na	x	1
M1nay1	M1na	y	1
M1naz1	M1na	z	1
M1cax1	M1ca	x	1
M1cay1	M1ca	y	1
M1caz1	M1ca	z	1
M2kx1	M2k	x	1
M2ky1	M2k	y	1
M2kz1	M2k	z	1
M2cax1	M2ca	x	1
M2cay1	M2ca	y	1
M2caz1	M2ca	z	1
T1osix1	T1osi	x	1
T1osiy1	T1osi	y	1
T1osiz1	T1osi	z	1
T1msix1	T1msi	x	1
T1msiy1	T1msi	y	1
T1msiz1	T1msi	z	1
T2osix1	T2osi	x	1
T2osiy1	T2osi	y	1
T2osiz1	T2osi	z	1
T2msix1	T2msi	x	1
T2msiy1	T2msi	y	1
T2msiz1	T2msi	z	1
T1oalx1	T1oal	x	1
T1oaly1	T1oal	y	1
T1oalz1	T1oal	z	1
T1malx1	T1mal	x	1
T1maly1	T1mal	y	1
T1malz1	T1mal	z	1
T2oalx1	T2oal	x	1
T2oaly1	T2oal	y	1
T2oalz1	T2oal	z	1
T2malx1	T2mal	x	1
T2maly1	T2mal	y	1
T2malz1	T2mal	z	1
Oa1x1	Oa1	x	1
Oa1y1	Oa1	y	1
Oa1z1	Oa1	z	1
Oa2x1	Oa2	x	1
Oa2y1	Oa2	y	1
Oa2z1	Oa2	z	1
Obox1	Obo	x	1
Oboy1	Obo	y	1
Oboz1	Obo	z	1
Obmx1	Obm	x	1
Obmy1	Obm	y	1
Obmz1	Obm	z	1
Ocox1	Oco	x	1
Ocoy1	Oco	y	1
Ocoz1	Oco	z	1
Ocmx1	Ocm	x	1
Ocmy1	Ocm	y	1
Ocmz1	Ocm	z	1
Odox1	Odo	x	1
Odoy1	Odo	y	1
Odoz1	Odo	z	1
Odmx1	Odm	x	1
Odmy1	Odm	y	1
Odmz1	Odm	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1nax1	-0.00186(14)	0.00204(16)
M1nay1	0.0047(2)	-0.0151(3)
M1naz1	-0.00322(15)	0.0055(2)
M1cax1	-0.00186(14)	0.00204(16)
M1cay1	0.0047(2)	-0.0151(3)
M1caz1	-0.00322(15)	0.0055(2)
M2kx1	-0.00192(15)	0.00020(16)
M2ky1	-0.00023(11)	-0.00168(10)
M2kz1	-0.00011(10)	0.00002(10)
M2cax1	-0.00192(15)	0.00020(16)
M2cay1	-0.00023(11)	-0.00168(10)
M2caz1	-0.00011(10)	0.00002(10)
T1osix1	-0.00130(6)	-0.00331(5)
T1osiy1	0.00084(3)	0.00508(3)
T1osiz1	0.00129(3)	0.00073(3)
T1msix1	-0.00109(5)	0.00365(5)
T1msiy1	-0.00029(3)	0.00484(3)
T1msiz1	0.00116(3)	-0.00051(3)
T2osix1	-0.00207(5)	0.00128(5)
T2osiy1	-0.00117(3)	0.00317(3)
T2osiz1	0.00030(3)	-0.00091(3)
T2msix1	-0.00085(5)	0.00227(5)
T2msiy1	0.00106(3)	-0.00373(3)
T2msiz1	0.00080(3)	-0.00013(3)
T1oalx1	-0.00130(6)	-0.00331(5)
T1oaly1	0.00084(3)	0.00508(3)
T1oalz1	0.00129(3)	0.00073(3)
T1malx1	-0.00109(5)	0.00365(5)
T1maly1	-0.00029(3)	0.00484(3)
T1malz1	0.00116(3)	-0.00051(3)
T2oalx1	-0.00207(5)	0.00128(5)
T2oaly1	-0.00117(3)	0.00317(3)
T2oalz1	0.00030(3)	-0.00091(3)
T2malx1	-0.00085(5)	0.00227(5)
T2maly1	0.00106(3)	-0.00373(3)
T2malz1	0.00080(3)	-0.00013(3)
Oa1x1	-0.00320(13)	-0.00104(14)
Oa1y1	-0.00050(7)	0.00728(8)
Oa1z1	-0.00025(7)	0.00087(7)
Oa2x1	-0.00163(13)	-0.00188(13)
Oa2y1	0.00009(7)	0.00459(7)
Oa2z1	0.00023(7)	0.00002(6)
Obox1	-0.00357(13)	0.00211(13)
Oboy1	-0.00055(7)	-0.00312(7)
Oboz1	0.00115(7)	0.00000(7)
Obmx1	-0.00120(14)	0.00532(14)
Obmy1	-0.00056(8)	-0.00052(7)
Obmz1	0.00344(8)	0.00189(8)
Ocox1	0.00076(13)	-0.00513(13)
Ocoy1	0.00252(7)	0.00516(7)
Ocoz1	0.00138(7)	0.00108(7)
Ocmx1	-0.00015(14)	0.00669(13)
Ocmy1	-0.00181(7)	0.00636(8)
Ocmz1	0.00095(7)	-0.00286(7)
Odox1	-0.00282(13)	0.00260(13)
Odoy1	0.00067(7)	-0.00505(7)
Odoz1	-0.00072(7)	0.00005(7)
Odmx1	0.00281(13)	0.00108(13)
Odmy1	0.00054(7)	0.00479(7)
Odmz1	0.00093(7)	-0.00063(7)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
M1naU111	M1na	U11	1
M1naU221	M1na	U22	1
M1naU331	M1na	U33	1
M1naU121	M1na	U12	1
M1naU131	M1na	U13	1
M1naU231	M1na	U23	1
M1caU111	M1ca	U11	1
M1caU221	M1ca	U22	1
M1caU331	M1ca	U33	1
M1caU121	M1ca	U12	1
M1caU131	M1ca	U13	1
M1caU231	M1ca	U23	1
M2kU111	M2k	U11	1
M2kU221	M2k	U22	1
M2kU331	M2k	U33	1
M2kU121	M2k	U12	1
M2kU131	M2k	U13	1
M2kU231	M2k	U23	1
M2caU111	M2ca	U11	1
M2caU221	M2ca	U22	1
M2caU331	M2ca	U33	1
M2caU121	M2ca	U12	1
M2caU131	M2ca	U13	1
M2caU231	M2ca	U23	1
T1osiU111	T1osi	U11	1
T1osiU221	T1osi	U22	1
T1osiU331	T1osi	U33	1
T1osiU121	T1osi	U12	1
T1osiU131	T1osi	U13	1
T1osiU231	T1osi	U23	1
T1msiU111	T1msi	U11	1
T1msiU221	T1msi	U22	1
T1msiU331	T1msi	U33	1
T1msiU121	T1msi	U12	1
T1msiU131	T1msi	U13	1
T1msiU231	T1msi	U23	1
T2osiU111	T2osi	U11	1
T2osiU221	T2osi	U22	1
T2osiU331	T2osi	U33	1
T2osiU121	T2osi	U12	1
T2osiU131	T2osi	U13	1
T2osiU231	T2osi	U23	1
T2msiU111	T2msi	U11	1
T2msiU221	T2msi	U22	1
T2msiU331	T2msi	U33	1
T2msiU121	T2msi	U12	1
T2msiU131	T2msi	U13	1
T2msiU231	T2msi	U23	1
T1oalU111	T1oal	U11	1
T1oalU221	T1oal	U22	1
T1oalU331	T1oal	U33	1
T1oalU121	T1oal	U12	1
T1oalU131	T1oal	U13	1
T1oalU231	T1oal	U23	1
T1malU111	T1mal	U11	1
T1malU221	T1mal	U22	1
T1malU331	T1mal	U33	1
T1malU121	T1mal	U12	1
T1malU131	T1mal	U13	1
T1malU231	T1mal	U23	1
T2oalU111	T2oal	U11	1
T2oalU221	T2oal	U22	1
T2oalU331	T2oal	U33	1
T2oalU121	T2oal	U12	1
T2oalU131	T2oal	U13	1
T2oalU231	T2oal	U23	1
T2malU111	T2mal	U11	1
T2malU221	T2mal	U22	1
T2malU331	T2mal	U33	1
T2malU121	T2mal	U12	1
T2malU131	T2mal	U13	1
T2malU231	T2mal	U23	1
Oa1U111	Oa1	U11	1
Oa1U221	Oa1	U22	1
Oa1U331	Oa1	U33	1
Oa1U121	Oa1	U12	1
Oa1U131	Oa1	U13	1
Oa1U231	Oa1	U23	1
Oa2U111	Oa2	U11	1
Oa2U221	Oa2	U22	1
Oa2U331	Oa2	U33	1
Oa2U121	Oa2	U12	1
Oa2U131	Oa2	U13	1
Oa2U231	Oa2	U23	1
OboU111	Obo	U11	1
OboU221	Obo	U22	1
OboU331	Obo	U33	1
OboU121	Obo	U12	1
OboU131	Obo	U13	1
OboU231	Obo	U23	1
ObmU111	Obm	U11	1
ObmU221	Obm	U22	1
ObmU331	Obm	U33	1
ObmU121	Obm	U12	1
ObmU131	Obm	U13	1
ObmU231	Obm	U23	1
OcoU111	Oco	U11	1
OcoU221	Oco	U22	1
OcoU331	Oco	U33	1
OcoU121	Oco	U12	1
OcoU131	Oco	U13	1
OcoU231	Oco	U23	1
OcmU111	Ocm	U11	1
OcmU221	Ocm	U22	1
OcmU331	Ocm	U33	1
OcmU121	Ocm	U12	1
OcmU131	Ocm	U13	1
OcmU231	Ocm	U23	1
OdoU111	Odo	U11	1
OdoU221	Odo	U22	1
OdoU331	Odo	U33	1
OdoU121	Odo	U12	1
OdoU131	Odo	U13	1
OdoU231	Odo	U23	1
OdmU111	Odm	U11	1
OdmU221	Odm	U22	1
OdmU331	Odm	U33	1
OdmU121	Odm	U12	1
OdmU131	Odm	U13	1
OdmU231	Odm	U23	1

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1naU111	-0.0003(5)	-0.0038(5)
M1naU221	0.0076(15)	-0.047(2)
M1naU331	0.0020(8)	-0.0117(10)
M1naU121	0.0016(6)	0.0019(7)
M1naU131	-0.0005(5)	-0.0018(5)
M1naU231	-0.0025(8)	0.0185(12)
M1caU111	-0.0003(5)	-0.0038(5)
M1caU221	0.0076(15)	-0.047(2)
M1caU331	0.0020(8)	-0.0117(10)
M1caU121	0.0016(6)	0.0019(7)
M1caU131	-0.0005(5)	-0.0018(5)
M1caU231	-0.0025(8)	0.0185(12)
M2kU111	-0.0031(5)	0.0060(5)
M2kU221	-0.0073(7)	0.0153(7)
M2kU331	-0.0050(5)	0.0075(5)
M2kU121	-0.0004(4)	0.0020(4)
M2kU131	0.0000(4)	0.0006(4)
M2kU231	0.0030(4)	-0.0024(4)
M2caU111	-0.0031(5)	0.0060(5)
M2caU221	-0.0073(7)	0.0153(7)
M2caU331	-0.0050(5)	0.0075(5)
M2caU121	-0.0004(4)	0.0020(4)
M2caU131	0.0000(4)	0.0006(4)
M2caU231	0.0030(4)	-0.0024(4)
T1osiU111	0.0001(2)	0.0006(2)
T1osiU221	0.00084(19)	-0.00099(20)
T1osiU331	-0.00021(16)	0.00031(17)
T1osiU121	-0.00068(15)	0.00028(15)
T1osiU131	0.00031(15)	0.00028(16)
T1osiU231	-0.00057(14)	-0.00035(14)
T1msiU111	0.0001(2)	0.0001(2)
T1msiU221	-0.00056(19)	0.00123(19)
T1msiU331	0.00023(16)	0.00031(16)
T1msiU121	-0.00024(15)	0.00039(15)
T1msiU131	0.00019(15)	0.00058(15)
T1msiU231	-0.00015(14)	0.00031(14)
T2osiU111	0.00019(19)	-0.00034(19)
T2osiU221	0.00006(17)	0.00014(18)
T2osiU331	0.00070(16)	-0.00011(16)
T2osiU121	-0.00025(14)	-0.00030(14)
T2osiU131	0.00006(15)	0.00006(15)
T2osiU231	-0.00073(13)	-0.00014(13)
T2msiU111	-0.00003(19)	0.00028(19)
T2msiU221	-0.00065(18)	-0.00079(18)
T2msiU331	0.00051(16)	0.00017(16)
T2msiU121	0.00056(14)	0.00035(14)
T2msiU131	0.00011(15)	0.00010(15)
T2msiU231	0.00022(13)	0.00036(13)
T1oalU111	0.0001(2)	0.0006(2)
T1oalU221	0.00084(19)	-0.00099(20)
T1oalU331	-0.00021(16)	0.00031(17)
T1oalU121	-0.00068(15)	0.00028(15)
T1oalU131	0.00031(15)	0.00028(16)
T1oalU231	-0.00057(14)	-0.00035(14)
T1malU111	0.0001(2)	0.0001(2)
T1malU221	-0.00056(19)	0.00123(19)
T1malU331	0.00023(16)	0.00031(16)
T1malU121	-0.00024(15)	0.00039(15)
T1malU131	0.00019(15)	0.00058(15)
T1malU231	-0.00015(14)	0.00031(14)
T2oalU111	0.00019(19)	-0.00034(19)
T2oalU221	0.00006(17)	0.00014(18)
T2oalU331	0.00070(16)	-0.00011(16)
T2oalU121	-0.00025(14)	-0.00030(14)
T2oalU131	0.00006(15)	0.00006(15)
T2oalU231	-0.00073(13)	-0.00014(13)
T2malU111	-0.00003(19)	0.00028(19)
T2malU221	-0.00065(18)	-0.00079(18)
T2malU331	0.00051(16)	0.00017(16)
T2malU121	0.00056(14)	0.00035(14)
T2malU131	0.00011(15)	0.00010(15)
T2malU231	0.00022(13)	0.00036(13)
Oa1U111	-0.0021(6)	0.0047(6)
Oa1U221	-0.0033(6)	0.0013(6)
Oa1U331	-0.0001(4)	0.0004(5)
Oa1U121	-0.0024(5)	-0.0001(5)
Oa1U131	-0.0004(5)	0.0016(5)
Oa1U231	-0.0014(4)	0.0001(4)
Oa2U111	0.0004(5)	-0.0013(5)
Oa2U221	0.0000(5)	0.0016(5)
Oa2U331	0.0000(4)	0.0005(4)
Oa2U121	-0.0017(4)	-0.0001(4)
Oa2U131	0.0003(4)	0.0001(4)
Oa2U231	-0.0019(4)	0.0004(4)
OboU111	0.0005(6)	0.0003(6)
OboU221	-0.0010(5)	-0.0005(5)
OboU331	0.0013(5)	-0.0009(5)
OboU121	0.0018(4)	0.0005(4)
OboU131	0.0006(5)	0.0006(5)
OboU231	0.0011(4)	0.0002(4)
ObmU111	0.0022(6)	0.0016(6)
ObmU221	-0.0017(6)	0.0030(5)
ObmU331	0.0004(6)	0.0052(6)
ObmU121	-0.0010(4)	0.0003(4)
ObmU131	0.0021(5)	0.0047(5)
ObmU231	0.0004(4)	0.0000(4)
OcoU111	0.0011(6)	-0.0001(6)
OcoU221	0.0011(5)	-0.0028(5)
OcoU331	0.0004(5)	-0.0008(5)
OcoU121	0.0008(4)	0.0006(4)
OcoU131	0.0017(4)	-0.0004(4)
OcoU231	-0.0006(4)	-0.0005(4)
OcmU111	-0.0017(6)	-0.0002(6)
OcmU221	0.0023(6)	0.0029(6)
OcmU331	-0.0003(5)	-0.0001(5)
OcmU121	0.0007(4)	0.0022(4)
OcmU131	-0.0001(4)	-0.0008(4)
OcmU231	0.0001(4)	0.0007(4)
OdoU111	-0.0006(5)	0.0010(5)
OdoU221	-0.0008(5)	0.0001(5)
OdoU331	-0.0005(4)	0.0005(4)
OdoU121	0.0010(4)	-0.0015(4)
OdoU131	-0.0006(4)	0.0005(4)
OdoU231	-0.0002(4)	0.0005(4)
OdmU111	0.0000(6)	0.0012(5)
OdmU221	-0.0015(5)	0.0006(5)
OdmU331	0.0005(5)	-0.0001(5)
OdmU121	-0.0009(4)	0.0008(4)
OdmU131	0.0000(4)	-0.0022(4)
OdmU231	-0.0012(4)	-0.0002(4)

X_7144

Chemical data

Mineral Name: andesine [ Help ]

Formula analytical: An44 Ab55.5 Or0.5 [ Help ]

Structural Formula Sum: Ca0.44 Na0.56 Si2.56 Al1.44 O8 [ Help ]

Formula weight: 269.26 Da [ Help ]

Compound Source: Sannidal, Norway [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,-x3,-x4
3	x1+1/2,x2+1/2,x3,x4+1/2
4	-x1+1/2,-x2+1/2,-x3,-x4+1/2
5	x1,x2,x3+1/2,x4+1/2
6	-x1,-x2,-x3+1/2,-x4+1/2
7	x1+1/2,x2+1/2,x3+1/2,x4
8	-x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.15210(10) Å [ Help ]

b: 12.84200(10) Å [ Help ]

c: 14.2160(2) Å [ Help ]

α: 93.7116(5) ° [ Help ]

β: 116.3201(7) ° [ Help ]

γ: 89.7061(13) ° [ Help ]

Volume: 1330.72(3) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.08253(8)	0.03711(8)	-0.26220(8)

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 1.212 mm^-1 [ Help ]

Refinement details

Total nb. of reflections: 10141 [ Help ]

Nb. of observed reflections: 5391 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0267 [ Help ]

wR(obs): 0.0865 [ Help ]

R(all): 0.0445 [ Help ]

wR(all): 0.0903 [ Help ]

S(all): 1.14 [ Help ]

S(obs): 1.55 [ Help ]

Nb. of reflections: 10141 [ Help ]

Nb. of parameters: 640 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 251 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.0016I²) [ Help ]

Δ/σ(max): 0.0496 [ Help ]

Δ/σ(mean): 0.0044 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
M1na	Na	0.26691(12)	-0.0133(3)	0.0799(2)	Uani	0.0272(4)	8	0.56	d	.	.	.
M1ca	Ca	0.26691(12)	-0.0133(3)	0.0799(2)	Uani	0.0272(4)	8	0.096(5)	d	.	.	.
M2ca	Ca	0.27128(12)	0.02852(10)	0.04930(8)	Uani	0.0191(3)	8	0.344(5)	d	.	.	.
T1osi	Si	0.49351(3)	0.335809(16)	-0.106574(16)	Uani	0.00700(8)	8	0.3856	d	.	.	.
T1msi	Si	0.50310(3)	0.317680(16)	0.116133(15)	Uani	0.00695(7)	8	0.7318	d	.	.	.
T2osi	Si	0.68567(3)	0.108922(15)	0.157809(15)	Uani	0.00668(7)	8	0.7396	d	.	.	.
T2msi	Si	0.18079(3)	0.379506(15)	0.178704(15)	Uani	0.00658(7)	8	0.703	d	.	.	.
T1oal	Al	0.49351(3)	0.335809(16)	-0.106574(16)	Uani	0.00700(8)	8	0.6144	d	.	.	.
T1mal	Al	0.50310(3)	0.317680(16)	0.116133(15)	Uani	0.00695(7)	8	0.2682	d	.	.	.
T2oal	Al	0.68567(3)	0.108922(15)	0.157809(15)	Uani	0.00668(7)	8	0.2604	d	.	.	.
T2mal	Al	0.18079(3)	0.379506(15)	0.178704(15)	Uani	0.00658(7)	8	0.297	d	.	.	.
Oa1	O	0.49723(8)	0.37100(4)	0.01170(4)	Uani	0.0149(2)	8	1	d	.	.	.
Oa2	O	0.58112(7)	-0.00709(4)	0.13878(4)	Uani	0.00969(18)	8	1	d	.	.	.
Obo	O	0.81215(8)	0.10488(4)	0.09425(4)	Uani	0.0131(2)	8	1	d	.	.	.
Obm	O	0.31663(8)	0.35239(5)	0.12338(5)	Uani	0.0180(2)	8	1	d	.	.	.
Oco	O	0.48713(8)	0.20752(5)	-0.13963(4)	Uani	0.01305(19)	8	1	d	.	.	.
Ocm	O	0.51501(8)	0.18917(5)	0.10754(4)	Uani	0.01431(19)	8	1	d	.	.	.
Odo	O	0.30013(8)	0.39262(4)	0.30785(4)	Uani	0.01227(19)	8	1	d	.	.	.
Odm	O	0.68961(8)	0.36679(5)	0.21658(4)	Uani	0.01478(19)	8	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
M1na	Na	0.0053(3)	0.0502(9)	0.0204(7)	-0.0028(3)	0.0041(3)	-0.0243(6)
M1ca	Ca	0.0053(3)	0.0502(9)	0.0204(7)	-0.0028(3)	0.0041(3)	-0.0243(6)
M2ca	Ca	0.0110(3)	0.0265(7)	0.0148(4)	0.0064(3)	0.0024(3)	-0.0073(4)
T1osi	Si	0.00686(11)	0.00927(10)	0.00522(10)	-0.00057(7)	0.00295(8)	0.00070(7)
T1msi	Si	0.00695(10)	0.00973(10)	0.00441(10)	0.00356(7)	0.00282(8)	0.00015(7)
T2osi	Si	0.00640(10)	0.00656(10)	0.00679(10)	0.00111(7)	0.00278(8)	-0.00035(7)
T2msi	Si	0.00631(10)	0.00742(10)	0.00617(10)	0.00115(7)	0.00290(8)	0.00070(7)
T1oal	Al	0.00686(11)	0.00927(10)	0.00522(10)	-0.00057(7)	0.00295(8)	0.00070(7)
T1mal	Al	0.00695(10)	0.00973(10)	0.00441(10)	0.00356(7)	0.00282(8)	0.00015(7)
T2oal	Al	0.00640(10)	0.00656(10)	0.00679(10)	0.00111(7)	0.00278(8)	-0.00035(7)
T2mal	Al	0.00631(10)	0.00742(10)	0.00617(10)	0.00115(7)	0.00290(8)	0.00070(7)
Oa1	O	0.0202(3)	0.0191(3)	0.0084(3)	0.0028(2)	0.0088(2)	0.0029(2)
Oa2	O	0.0104(3)	0.0100(2)	0.0086(2)	0.00097(19)	0.0041(2)	0.00137(18)
Obo	O	0.0139(3)	0.0121(3)	0.0155(3)	-0.0003(2)	0.0088(2)	-0.0006(2)
Obm	O	0.0143(3)	0.0183(3)	0.0251(3)	0.0016(2)	0.0127(2)	-0.0026(2)
Oco	O	0.0125(3)	0.0158(3)	0.0107(3)	-0.0012(2)	0.0050(2)	0.0009(2)
Ocm	O	0.0124(3)	0.0167(3)	0.0106(3)	0.0052(2)	0.0026(2)	-0.0024(2)
Odo	O	0.0121(3)	0.0129(2)	0.0083(2)	0.0002(2)	0.0013(2)	0.00080(19)
Odm	O	0.0126(3)	0.0145(3)	0.0110(3)	0.0018(2)	0.0001(2)	-0.0022(2)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_1
1	1
2	2

Table: (Show/hide table) [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label	_jana_atom_site_occ_Fourier_absolute
M1na	0.56
M1ca	0.096(5)
M2ca	0.344(5)
T1osi	0.3856
T1msi	0.7319
T2osi	0.7396
T2msi	0.703
T1oal	0.6144
T1mal	0.2681
T2oal	0.2604
T2mal	0.297

Definition of the occupation Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Wave vector code
M1nao1	M1na	1
M1nao2	M1na	2
M1cao1	M1ca	1
M1cao2	M1ca	2
M2cao1	M2ca	1
M2cao2	M2ca	2
T1osio1	T1osi	1
T1osio2	T1osi	2
T1msio1	T1msi	1
T1msio2	T1msi	2
T2osio1	T2osi	1
T2osio2	T2osi	2
T2msio1	T2msi	1
T2msio2	T2msi	2
T1oalo1	T1oal	1
T1oalo2	T1oal	2
T1malo1	T1mal	1
T1malo2	T1mal	2
T2oalo1	T2oal	1
T2oalo2	T2oal	2
T2malo1	T2mal	1
T2malo2	T2mal	2

Occupation Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1nao1	-0.0380(16)	0.0494(18)
M1nao2	-0.057(3)	0.035(2)
M1cao1	-0.027(4)	0.044(8)
M1cao2	-0.019(6)	-0.022(5)
M2cao1	0.070(4)	-0.089(9)
M2cao2	0.078(6)	-0.003(5)
T1osio1	0.3096	-0.0184
T1osio2	0.0476	-0.0286
T1msio1	-0.2234	0.1819
T1msio2	-0.0094	0.0656
T2osio1	0.2114	-0.0205
T2osio2	-0.0356	0.0044
T2msio1	0.2799	0.0488
T2msio2	-0.0685	-0.0234
T1oalo1	-0.3096	0.0184
T1oalo2	-0.0476	0.0286
T1malo1	0.2234	-0.1819
T1malo2	0.0094	-0.0656
T2oalo1	-0.2114	0.0205
T2oalo2	0.0356	-0.0044
T2malo1	-0.2799	-0.0488
T2malo2	0.0685	0.0234

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
M1nax1	M1na	x	1
M1nay1	M1na	y	1
M1naz1	M1na	z	1
M1nax2	M1na	x	2
M1nay2	M1na	y	2
M1naz2	M1na	z	2
M1cax1	M1ca	x	1
M1cay1	M1ca	y	1
M1caz1	M1ca	z	1
M1cax2	M1ca	x	2
M1cay2	M1ca	y	2
M1caz2	M1ca	z	2
M2cax1	M2ca	x	1
M2cay1	M2ca	y	1
M2caz1	M2ca	z	1
M2cax2	M2ca	x	2
M2cay2	M2ca	y	2
M2caz2	M2ca	z	2
T1osix1	T1osi	x	1
T1osiy1	T1osi	y	1
T1osiz1	T1osi	z	1
T1osix2	T1osi	x	2
T1osiy2	T1osi	y	2
T1osiz2	T1osi	z	2
T1msix1	T1msi	x	1
T1msiy1	T1msi	y	1
T1msiz1	T1msi	z	1
T1msix2	T1msi	x	2
T1msiy2	T1msi	y	2
T1msiz2	T1msi	z	2
T2osix1	T2osi	x	1
T2osiy1	T2osi	y	1
T2osiz1	T2osi	z	1
T2osix2	T2osi	x	2
T2osiy2	T2osi	y	2
T2osiz2	T2osi	z	2
T2msix1	T2msi	x	1
T2msiy1	T2msi	y	1
T2msiz1	T2msi	z	1
T2msix2	T2msi	x	2
T2msiy2	T2msi	y	2
T2msiz2	T2msi	z	2
T1oalx1	T1oal	x	1
T1oaly1	T1oal	y	1
T1oalz1	T1oal	z	1
T1oalx2	T1oal	x	2
T1oaly2	T1oal	y	2
T1oalz2	T1oal	z	2
T1malx1	T1mal	x	1
T1maly1	T1mal	y	1
T1malz1	T1mal	z	1
T1malx2	T1mal	x	2
T1maly2	T1mal	y	2
T1malz2	T1mal	z	2
T2oalx1	T2oal	x	1
T2oaly1	T2oal	y	1
T2oalz1	T2oal	z	1
T2oalx2	T2oal	x	2
T2oaly2	T2oal	y	2
T2oalz2	T2oal	z	2
T2malx1	T2mal	x	1
T2maly1	T2mal	y	1
T2malz1	T2mal	z	1
T2malx2	T2mal	x	2
T2maly2	T2mal	y	2
T2malz2	T2mal	z	2
Oa1x1	Oa1	x	1
Oa1y1	Oa1	y	1
Oa1z1	Oa1	z	1
Oa1x2	Oa1	x	2
Oa1y2	Oa1	y	2
Oa1z2	Oa1	z	2
Oa2x1	Oa2	x	1
Oa2y1	Oa2	y	1
Oa2z1	Oa2	z	1
Oa2x2	Oa2	x	2
Oa2y2	Oa2	y	2
Oa2z2	Oa2	z	2
Obox1	Obo	x	1
Oboy1	Obo	y	1
Oboz1	Obo	z	1
Obox2	Obo	x	2
Oboy2	Obo	y	2
Oboz2	Obo	z	2
Obmx1	Obm	x	1
Obmy1	Obm	y	1
Obmz1	Obm	z	1
Obmx2	Obm	x	2
Obmy2	Obm	y	2
Obmz2	Obm	z	2
Ocox1	Oco	x	1
Ocoy1	Oco	y	1
Ocoz1	Oco	z	1
Ocox2	Oco	x	2
Ocoy2	Oco	y	2
Ocoz2	Oco	z	2
Ocmx1	Ocm	x	1
Ocmy1	Ocm	y	1
Ocmz1	Ocm	z	1
Ocmx2	Ocm	x	2
Ocmy2	Ocm	y	2
Ocmz2	Ocm	z	2
Odox1	Odo	x	1
Odoy1	Odo	y	1
Odoz1	Odo	z	1
Odox2	Odo	x	2
Odoy2	Odo	y	2
Odoz2	Odo	z	2
Odmx1	Odm	x	1
Odmy1	Odm	y	1
Odmz1	Odm	z	1
Odmx2	Odm	x	2
Odmy2	Odm	y	2
Odmz2	Odm	z	2

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1nax1	-0.00264(12)	0.00167(19)
M1nay1	0.0049(3)	-0.0244(4)
M1naz1	-0.0043(2)	0.0101(4)
M1nax2	-0.00060(17)	-0.00138(15)
M1nay2	-0.0053(3)	0.0003(3)
M1naz2	0.0027(2)	-0.0004(2)
M1cax1	-0.00264(12)	0.00167(19)
M1cay1	0.0049(3)	-0.0244(4)
M1caz1	-0.0043(2)	0.0101(4)
M1cax2	-0.00060(17)	-0.00138(15)
M1cay2	-0.0053(3)	0.0003(3)
M1caz2	0.0027(2)	-0.0004(2)
M2cax1	-0.00384(11)	0.0007(2)
M2cay1	-0.00100(8)	-0.00524(15)
M2caz1	0.00041(8)	0.00052(13)
M2cax2	0.0009(2)	-0.00002(18)
M2cay2	0.00333(15)	-0.00035(11)
M2caz2	-0.00149(13)	-0.00036(11)
T1osix1	-0.00171(3)	-0.00494(3)
T1osiy1	0.001157(18)	0.008012(19)
T1osiz1	0.002102(17)	0.001158(17)
T1osix2	0.00016(6)	-0.00097(6)
T1osiy2	0.00074(3)	0.00008(3)
T1osiz2	-0.00021(3)	-0.00060(3)
T1msix1	-0.00150(3)	0.00564(3)
T1msiy1	-0.000406(18)	0.007674(18)
T1msiz1	0.001974(16)	-0.000926(16)
T1msix2	0.00004(5)	-0.00058(5)
T1msiy2	0.00004(3)	-0.00031(3)
T1msiz2	-0.00028(3)	-0.00026(3)
T2osix1	-0.00341(3)	0.00181(3)
T2osiy1	-0.001828(17)	0.004894(17)
T2osiz1	0.000387(16)	-0.001577(16)
T2osix2	-0.00024(5)	-0.00068(5)
T2osiy2	-0.00007(3)	-0.00002(3)
T2osiz2	0.00028(3)	-0.00078(3)
T2msix1	-0.00124(3)	0.00386(3)
T2msiy1	0.001601(17)	-0.005934(17)
T2msiz1	0.001338(16)	-0.000044(16)
T2msix2	-0.00062(5)	-0.00085(5)
T2msiy2	-0.00046(3)	0.00005(3)
T2msiz2	-0.00001(3)	-0.00012(3)
T1oalx1	-0.00171(3)	-0.00494(3)
T1oaly1	0.001157(18)	0.008012(19)
T1oalz1	0.002102(17)	0.001158(17)
T1oalx2	0.00016(6)	-0.00097(6)
T1oaly2	0.00074(3)	0.00008(3)
T1oalz2	-0.00021(3)	-0.00060(3)
T1malx1	-0.00150(3)	0.00564(3)
T1maly1	-0.000406(18)	0.007674(18)
T1malz1	0.001974(16)	-0.000926(16)
T1malx2	0.00004(5)	-0.00058(5)
T1maly2	0.00004(3)	-0.00031(3)
T1malz2	-0.00028(3)	-0.00026(3)
T2oalx1	-0.00341(3)	0.00181(3)
T2oaly1	-0.001828(17)	0.004894(17)
T2oalz1	0.000387(16)	-0.001577(16)
T2oalx2	-0.00024(5)	-0.00068(5)
T2oaly2	-0.00007(3)	-0.00002(3)
T2oalz2	0.00028(3)	-0.00078(3)
T2malx1	-0.00124(3)	0.00386(3)
T2maly1	0.001601(17)	-0.005934(17)
T2malz1	0.001338(16)	-0.000044(16)
T2malx2	-0.00062(5)	-0.00085(5)
T2maly2	-0.00046(3)	0.00005(3)
T2malz2	-0.00001(3)	-0.00012(3)
Oa1x1	-0.00546(8)	-0.00191(8)
Oa1y1	-0.00089(5)	0.01189(5)
Oa1z1	-0.00077(4)	0.00155(4)
Oa1x2	0.00158(13)	-0.00149(13)
Oa1y2	0.00071(7)	-0.00074(7)
Oa1z2	-0.00025(7)	-0.00017(7)
Oa2x1	-0.00260(7)	-0.00364(7)
Oa2y1	0.00067(4)	0.00682(4)
Oa2z1	0.00027(4)	-0.00006(4)
Oa2x2	-0.00152(12)	-0.00066(12)
Oa2y2	-0.00022(6)	0.00012(6)
Oa2z2	-0.00012(6)	-0.00109(7)
Obox1	-0.00592(8)	0.00343(8)
Oboy1	-0.00089(4)	-0.00522(4)
Oboz1	0.00193(4)	-0.00033(4)
Obox2	0.00092(13)	-0.00167(13)
Oboy2	-0.00114(7)	0.00075(6)
Oboz2	0.00033(7)	-0.00141(7)
Obmx1	-0.00135(8)	0.00906(8)
Obmy1	-0.00096(5)	-0.00099(5)
Obmz1	0.00583(5)	0.00356(5)
Obmx2	-0.00047(13)	0.00204(13)
Obmy2	0.00071(7)	-0.00081(7)
Obmz2	-0.00113(7)	0.00127(7)
Ocox1	0.00168(8)	-0.00917(8)
Ocoy1	0.00435(5)	0.00820(5)
Ocoz1	0.00261(4)	0.00153(4)
Ocox2	0.00095(12)	-0.00094(13)
Ocoy2	0.00149(7)	-0.00013(7)
Ocoz2	0.00017(7)	-0.00095(7)
Ocmx1	0.00005(8)	0.01118(8)
Ocmy1	-0.00293(5)	0.01039(5)
Ocmz1	0.00166(4)	-0.00466(4)
Ocmx2	-0.00167(13)	-0.00102(13)
Ocmy2	-0.00029(7)	0.00030(7)
Ocmz2	-0.00065(7)	-0.00011(7)
Odox1	-0.00541(8)	0.00387(8)
Odoy1	0.00108(4)	-0.00835(4)
Odoz1	-0.00151(4)	0.00002(4)
Odox2	-0.00025(12)	-0.00239(13)
Odoy2	0.00001(6)	0.00038(7)
Odoz2	0.00080(6)	0.00006(7)
Odmx1	0.00498(8)	0.00139(8)
Odmy1	0.00098(4)	0.00765(5)
Odmz1	0.00184(4)	-0.00124(4)
Odmx2	-0.00025(13)	-0.00041(13)
Odmy2	-0.00037(7)	-0.00062(7)
Odmz2	-0.00009(7)	-0.00116(7)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
M1naU111	M1na	U11	1
M1naU221	M1na	U22	1
M1naU331	M1na	U33	1
M1naU121	M1na	U12	1
M1naU131	M1na	U13	1
M1naU231	M1na	U23	1
M1naU112	M1na	U11	2
M1naU222	M1na	U22	2
M1naU332	M1na	U33	2
M1naU122	M1na	U12	2
M1naU132	M1na	U13	2
M1naU232	M1na	U23	2
M1caU111	M1ca	U11	1
M1caU221	M1ca	U22	1
M1caU331	M1ca	U33	1
M1caU121	M1ca	U12	1
M1caU131	M1ca	U13	1
M1caU231	M1ca	U23	1
M1caU112	M1ca	U11	2
M1caU222	M1ca	U22	2
M1caU332	M1ca	U33	2
M1caU122	M1ca	U12	2
M1caU132	M1ca	U13	2
M1caU232	M1ca	U23	2
M2caU111	M2ca	U11	1
M2caU221	M2ca	U22	1
M2caU331	M2ca	U33	1
M2caU121	M2ca	U12	1
M2caU131	M2ca	U13	1
M2caU231	M2ca	U23	1
M2caU112	M2ca	U11	2
M2caU222	M2ca	U22	2
M2caU332	M2ca	U33	2
M2caU122	M2ca	U12	2
M2caU132	M2ca	U13	2
M2caU232	M2ca	U23	2
T1osiU111	T1osi	U11	1
T1osiU221	T1osi	U22	1
T1osiU331	T1osi	U33	1
T1osiU121	T1osi	U12	1
T1osiU131	T1osi	U13	1
T1osiU231	T1osi	U23	1
T1osiU112	T1osi	U11	2
T1osiU222	T1osi	U22	2
T1osiU332	T1osi	U33	2
T1osiU122	T1osi	U12	2
T1osiU132	T1osi	U13	2
T1osiU232	T1osi	U23	2
T1msiU111	T1msi	U11	1
T1msiU221	T1msi	U22	1
T1msiU331	T1msi	U33	1
T1msiU121	T1msi	U12	1
T1msiU131	T1msi	U13	1
T1msiU231	T1msi	U23	1
T1msiU112	T1msi	U11	2
T1msiU222	T1msi	U22	2
T1msiU332	T1msi	U33	2
T1msiU122	T1msi	U12	2
T1msiU132	T1msi	U13	2
T1msiU232	T1msi	U23	2
T2osiU111	T2osi	U11	1
T2osiU221	T2osi	U22	1
T2osiU331	T2osi	U33	1
T2osiU121	T2osi	U12	1
T2osiU131	T2osi	U13	1
T2osiU231	T2osi	U23	1
T2osiU112	T2osi	U11	2
T2osiU222	T2osi	U22	2
T2osiU332	T2osi	U33	2
T2osiU122	T2osi	U12	2
T2osiU132	T2osi	U13	2
T2osiU232	T2osi	U23	2
T2msiU111	T2msi	U11	1
T2msiU221	T2msi	U22	1
T2msiU331	T2msi	U33	1
T2msiU121	T2msi	U12	1
T2msiU131	T2msi	U13	1
T2msiU231	T2msi	U23	1
T2msiU112	T2msi	U11	2
T2msiU222	T2msi	U22	2
T2msiU332	T2msi	U33	2
T2msiU122	T2msi	U12	2
T2msiU132	T2msi	U13	2
T2msiU232	T2msi	U23	2
T1oalU111	T1oal	U11	1
T1oalU221	T1oal	U22	1
T1oalU331	T1oal	U33	1
T1oalU121	T1oal	U12	1
T1oalU131	T1oal	U13	1
T1oalU231	T1oal	U23	1
T1oalU112	T1oal	U11	2
T1oalU222	T1oal	U22	2
T1oalU332	T1oal	U33	2
T1oalU122	T1oal	U12	2
T1oalU132	T1oal	U13	2
T1oalU232	T1oal	U23	2
T1malU111	T1mal	U11	1
T1malU221	T1mal	U22	1
T1malU331	T1mal	U33	1
T1malU121	T1mal	U12	1
T1malU131	T1mal	U13	1
T1malU231	T1mal	U23	1
T1malU112	T1mal	U11	2
T1malU222	T1mal	U22	2
T1malU332	T1mal	U33	2
T1malU122	T1mal	U12	2
T1malU132	T1mal	U13	2
T1malU232	T1mal	U23	2
T2oalU111	T2oal	U11	1
T2oalU221	T2oal	U22	1
T2oalU331	T2oal	U33	1
T2oalU121	T2oal	U12	1
T2oalU131	T2oal	U13	1
T2oalU231	T2oal	U23	1
T2oalU112	T2oal	U11	2
T2oalU222	T2oal	U22	2
T2oalU332	T2oal	U33	2
T2oalU122	T2oal	U12	2
T2oalU132	T2oal	U13	2
T2oalU232	T2oal	U23	2
T2malU111	T2mal	U11	1
T2malU221	T2mal	U22	1
T2malU331	T2mal	U33	1
T2malU121	T2mal	U12	1
T2malU131	T2mal	U13	1
T2malU231	T2mal	U23	1
T2malU112	T2mal	U11	2
T2malU222	T2mal	U22	2
T2malU332	T2mal	U33	2
T2malU122	T2mal	U12	2
T2malU132	T2mal	U13	2
T2malU232	T2mal	U23	2
Oa1U111	Oa1	U11	1
Oa1U221	Oa1	U22	1
Oa1U331	Oa1	U33	1
Oa1U121	Oa1	U12	1
Oa1U131	Oa1	U13	1
Oa1U231	Oa1	U23	1
Oa1U112	Oa1	U11	2
Oa1U222	Oa1	U22	2
Oa1U332	Oa1	U33	2
Oa1U122	Oa1	U12	2
Oa1U132	Oa1	U13	2
Oa1U232	Oa1	U23	2
Oa2U111	Oa2	U11	1
Oa2U221	Oa2	U22	1
Oa2U331	Oa2	U33	1
Oa2U121	Oa2	U12	1
Oa2U131	Oa2	U13	1
Oa2U231	Oa2	U23	1
Oa2U112	Oa2	U11	2
Oa2U222	Oa2	U22	2
Oa2U332	Oa2	U33	2
Oa2U122	Oa2	U12	2
Oa2U132	Oa2	U13	2
Oa2U232	Oa2	U23	2
OboU111	Obo	U11	1
OboU221	Obo	U22	1
OboU331	Obo	U33	1
OboU121	Obo	U12	1
OboU131	Obo	U13	1
OboU231	Obo	U23	1
OboU112	Obo	U11	2
OboU222	Obo	U22	2
OboU332	Obo	U33	2
OboU122	Obo	U12	2
OboU132	Obo	U13	2
OboU232	Obo	U23	2
ObmU111	Obm	U11	1
ObmU221	Obm	U22	1
ObmU331	Obm	U33	1
ObmU121	Obm	U12	1
ObmU131	Obm	U13	1
ObmU231	Obm	U23	1
ObmU112	Obm	U11	2
ObmU222	Obm	U22	2
ObmU332	Obm	U33	2
ObmU122	Obm	U12	2
ObmU132	Obm	U13	2
ObmU232	Obm	U23	2
OcoU111	Oco	U11	1
OcoU221	Oco	U22	1
OcoU331	Oco	U33	1
OcoU121	Oco	U12	1
OcoU131	Oco	U13	1
OcoU231	Oco	U23	1
OcoU112	Oco	U11	2
OcoU222	Oco	U22	2
OcoU332	Oco	U33	2
OcoU122	Oco	U12	2
OcoU132	Oco	U13	2
OcoU232	Oco	U23	2
OcmU111	Ocm	U11	1
OcmU221	Ocm	U22	1
OcmU331	Ocm	U33	1
OcmU121	Ocm	U12	1
OcmU131	Ocm	U13	1
OcmU231	Ocm	U23	1
OcmU112	Ocm	U11	2
OcmU222	Ocm	U22	2
OcmU332	Ocm	U33	2
OcmU122	Ocm	U12	2
OcmU132	Ocm	U13	2
OcmU232	Ocm	U23	2
OdoU111	Odo	U11	1
OdoU221	Odo	U22	1
OdoU331	Odo	U33	1
OdoU121	Odo	U12	1
OdoU131	Odo	U13	1
OdoU231	Odo	U23	1
OdoU112	Odo	U11	2
OdoU222	Odo	U22	2
OdoU332	Odo	U33	2
OdoU122	Odo	U12	2
OdoU132	Odo	U13	2
OdoU232	Odo	U23	2
OdmU111	Odm	U11	1
OdmU221	Odm	U22	1
OdmU331	Odm	U33	1
OdmU121	Odm	U12	1
OdmU131	Odm	U13	1
OdmU231	Odm	U23	1
OdmU112	Odm	U11	2
OdmU222	Odm	U22	2
OdmU332	Odm	U33	2
OdmU122	Odm	U12	2
OdmU132	Odm	U13	2
OdmU232	Odm	U23	2

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1naU111	-0.0008(3)	-0.0003(4)
M1naU221	0.0002(16)	-0.0300(13)
M1naU331	-0.0007(8)	-0.0120(11)
M1naU121	0.0026(4)	-0.0043(6)
M1naU131	-0.0014(3)	0.0021(4)
M1naU231	0.0019(10)	0.0162(10)
M1naU112	0.0013(6)	0.0008(5)
M1naU222	0.0038(13)	0.0082(16)
M1naU332	-0.0029(10)	0.0016(10)
M1naU122	-0.0050(6)	-0.0029(6)
M1naU132	0.0029(5)	0.0012(5)
M1naU232	0.0031(8)	-0.0038(10)
M1caU111	-0.0008(3)	-0.0003(4)
M1caU221	0.0002(16)	-0.0300(13)
M1caU331	-0.0007(8)	-0.0120(11)
M1caU121	0.0026(4)	-0.0043(6)
M1caU131	-0.0014(3)	0.0021(4)
M1caU231	0.0019(10)	0.0162(10)
M1caU112	0.0013(6)	0.0008(5)
M1caU222	0.0038(13)	0.0082(16)
M1caU332	-0.0029(10)	0.0016(10)
M1caU122	-0.0050(6)	-0.0029(6)
M1caU132	0.0029(5)	0.0012(5)
M1caU232	0.0031(8)	-0.0038(10)
M2caU111	-0.0004(3)	0.0046(5)
M2caU221	-0.0037(5)	0.0255(11)
M2caU331	-0.0032(4)	0.0099(6)
M2caU121	-0.0010(2)	0.0049(5)
M2caU131	0.0009(2)	-0.0002(4)
M2caU231	0.0033(3)	-0.0093(6)
M2caU112	-0.0052(6)	-0.0006(6)
M2caU222	-0.0112(10)	-0.0010(8)
M2caU332	-0.0069(6)	-0.0020(6)
M2caU122	-0.0021(5)	-0.0002(5)
M2caU132	-0.0013(5)	0.0008(5)
M2caU232	0.0040(6)	0.0027(5)
T1osiU111	-0.00010(11)	0.00002(11)
T1osiU221	0.00024(11)	-0.00087(11)
T1osiU331	-0.00094(10)	-0.00004(10)
T1osiU121	-0.00072(9)	0.00042(9)
T1osiU131	-0.00006(9)	0.00003(9)
T1osiU231	-0.00065(8)	-0.00021(8)
T1osiU112	0.0001(2)	-0.0002(2)
T1osiU222	0.00203(19)	-0.00014(18)
T1osiU332	0.00049(18)	0.00015(18)
T1osiU122	-0.00050(16)	0.00004(16)
T1osiU132	-0.00009(16)	0.00005(17)
T1osiU232	0.00041(15)	0.00003(15)
T1msiU111	0.00014(11)	0.00013(11)
T1msiU221	-0.00053(11)	0.00136(11)
T1msiU331	0.00015(9)	0.00033(9)
T1msiU121	-0.00025(8)	0.00011(8)
T1msiU131	0.00024(8)	0.00035(8)
T1msiU231	-0.00018(8)	0.00014(8)
T1msiU112	0.0002(2)	0.0001(2)
T1msiU222	0.00214(18)	-0.00047(18)
T1msiU332	0.00006(18)	-0.00037(18)
T1msiU122	0.00075(15)	-0.00009(15)
T1msiU132	-0.00007(16)	0.00012(16)
T1msiU232	-0.00027(14)	0.00009(14)
T2osiU111	0.00018(10)	-0.00047(10)
T2osiU221	-0.00011(10)	0.00042(10)
T2osiU331	0.00096(10)	-0.00030(9)
T2osiU121	-0.00008(8)	-0.00036(8)
T2osiU131	0.00013(8)	-0.00002(8)
T2osiU231	-0.00074(8)	-0.00033(8)
T2osiU112	0.0001(2)	0.0001(2)
T2osiU222	0.00073(17)	-0.00009(17)
T2osiU332	0.00072(18)	0.00021(18)
T2osiU122	-0.00013(15)	0.00011(15)
T2osiU132	0.00018(16)	0.00034(16)
T2osiU232	-0.00056(14)	0.00006(14)
T2msiU111	0.00025(10)	0.00017(10)
T2msiU221	-0.00072(10)	-0.00055(10)
T2msiU331	0.00017(10)	0.00041(9)
T2msiU121	0.00061(8)	0.00021(8)
T2msiU131	0.00002(9)	0.00031(8)
T2msiU231	-0.00003(8)	0.00029(8)
T2msiU112	0.0001(2)	0.0001(2)
T2msiU222	0.00099(17)	-0.00022(18)
T2msiU332	-0.00005(18)	-0.00006(18)
T2msiU122	-0.00009(15)	-0.00013(15)
T2msiU132	-0.00010(16)	0.00017(16)
T2msiU232	0.00014(14)	-0.00023(14)
T1oalU111	-0.00010(11)	0.00002(11)
T1oalU221	0.00024(11)	-0.00087(11)
T1oalU331	-0.00094(10)	-0.00004(10)
T1oalU121	-0.00072(9)	0.00042(9)
T1oalU131	-0.00006(9)	0.00003(9)
T1oalU231	-0.00065(8)	-0.00021(8)
T1oalU112	0.0001(2)	-0.0002(2)
T1oalU222	0.00203(19)	-0.00014(18)
T1oalU332	0.00049(18)	0.00015(18)
T1oalU122	-0.00050(16)	0.00004(16)
T1oalU132	-0.00009(16)	0.00005(17)
T1oalU232	0.00041(15)	0.00003(15)
T1malU111	0.00014(11)	0.00013(11)
T1malU221	-0.00053(11)	0.00136(11)
T1malU331	0.00015(9)	0.00033(9)
T1malU121	-0.00025(8)	0.00011(8)
T1malU131	0.00024(8)	0.00035(8)
T1malU231	-0.00018(8)	0.00014(8)
T1malU112	0.0002(2)	0.0001(2)
T1malU222	0.00214(18)	-0.00047(18)
T1malU332	0.00006(18)	-0.00037(18)
T1malU122	0.00075(15)	-0.00009(15)
T1malU132	-0.00007(16)	0.00012(16)
T1malU232	-0.00027(14)	0.00009(14)
T2oalU111	0.00018(10)	-0.00047(10)
T2oalU221	-0.00011(10)	0.00042(10)
T2oalU331	0.00096(10)	-0.00030(9)
T2oalU121	-0.00008(8)	-0.00036(8)
T2oalU131	0.00013(8)	-0.00002(8)
T2oalU231	-0.00074(8)	-0.00033(8)
T2oalU112	0.0001(2)	0.0001(2)
T2oalU222	0.00073(17)	-0.00009(17)
T2oalU332	0.00072(18)	0.00021(18)
T2oalU122	-0.00013(15)	0.00011(15)
T2oalU132	0.00018(16)	0.00034(16)
T2oalU232	-0.00056(14)	0.00006(14)
T2malU111	0.00025(10)	0.00017(10)
T2malU221	-0.00072(10)	-0.00055(10)
T2malU331	0.00017(10)	0.00041(9)
T2malU121	0.00061(8)	0.00021(8)
T2malU131	0.00002(9)	0.00031(8)
T2malU231	-0.00003(8)	0.00029(8)
T2malU112	0.0001(2)	0.0001(2)
T2malU222	0.00099(17)	-0.00022(18)
T2malU332	-0.00005(18)	-0.00006(18)
T2malU122	-0.00009(15)	-0.00013(15)
T2malU132	-0.00010(16)	0.00017(16)
T2malU232	0.00014(14)	-0.00023(14)
Oa1U111	-0.0024(3)	0.0055(3)
Oa1U221	-0.0041(3)	0.0026(3)
Oa1U331	0.0002(3)	0.0011(3)
Oa1U121	-0.0024(3)	0.0000(3)
Oa1U131	-0.0008(3)	0.0019(2)
Oa1U231	-0.0016(2)	0.0005(2)
Oa1U112	0.0006(6)	-0.0006(6)
Oa1U222	0.0047(5)	-0.0010(5)
Oa1U332	-0.0004(5)	-0.0001(5)
Oa1U122	0.0011(4)	-0.0004(4)
Oa1U132	-0.0002(4)	-0.0002(5)
Oa1U232	0.0012(4)	-0.0002(4)
Oa2U111	-0.0001(3)	-0.0011(3)
Oa2U221	0.0000(3)	0.0011(3)
Oa2U331	0.0005(2)	-0.0001(3)
Oa2U121	-0.0020(2)	-0.0005(2)
Oa2U131	0.0003(2)	-0.0003(2)
Oa2U231	-0.0017(2)	0.0001(2)
Oa2U112	0.0003(5)	0.0000(5)
Oa2U222	0.0010(4)	0.0004(4)
Oa2U332	0.0004(5)	-0.0004(5)
Oa2U122	0.0002(4)	0.0003(4)
Oa2U132	0.0003(4)	-0.0001(4)
Oa2U232	0.0000(4)	0.0003(4)
OboU111	-0.0003(3)	-0.0002(3)
OboU221	-0.0009(3)	-0.0002(3)
OboU331	0.0023(3)	-0.0007(3)
OboU121	0.0020(2)	-0.0002(2)
OboU131	0.0009(2)	0.0001(2)
OboU231	0.0009(2)	0.0000(2)
OboU112	-0.0005(6)	0.0011(6)
OboU222	0.0012(5)	0.0000(5)
OboU332	0.0000(5)	0.0014(5)
OboU122	-0.0008(4)	0.0002(4)
OboU132	-0.0002(5)	0.0016(5)
OboU232	-0.0007(4)	-0.0001(4)
ObmU111	0.0026(3)	0.0016(3)
ObmU221	-0.0016(3)	0.0018(3)
ObmU331	0.0003(3)	0.0069(3)
ObmU121	-0.0008(2)	0.0019(3)
ObmU131	0.0023(3)	0.0048(3)
ObmU231	0.0003(3)	0.0015(3)
ObmU112	0.0004(6)	-0.0005(6)
ObmU222	-0.0006(5)	-0.0013(5)
ObmU332	0.0020(6)	-0.0019(6)
ObmU122	-0.0006(4)	0.0008(4)
ObmU132	0.0008(5)	-0.0008(5)
ObmU232	-0.0011(4)	0.0022(4)
OcoU111	0.0010(3)	0.0007(3)
OcoU221	0.0020(3)	-0.0027(3)
OcoU331	0.0004(3)	-0.0004(3)
OcoU121	0.0008(2)	0.0011(2)
OcoU131	0.0014(2)	-0.0005(2)
OcoU231	-0.0003(2)	-0.0005(2)
OcoU112	0.0002(6)	0.0005(5)
OcoU222	0.0006(5)	0.0003(5)
OcoU332	0.0001(5)	0.0006(5)
OcoU122	-0.0010(4)	0.0008(4)
OcoU132	-0.0003(4)	0.0000(4)
OcoU232	-0.0005(4)	0.0009(4)
OcmU111	-0.0026(3)	0.0013(3)
OcmU221	0.0028(3)	0.0014(3)
OcmU331	-0.0006(3)	-0.0001(3)
OcmU121	0.0009(3)	0.0012(3)
OcmU131	-0.0004(2)	-0.0002(2)
OcmU231	0.0005(2)	0.0002(2)
OcmU112	0.0015(5)	0.0007(6)
OcmU222	0.0029(5)	0.0004(5)
OcmU332	0.0003(5)	-0.0012(5)
OcmU122	0.0016(4)	0.0007(4)
OcmU132	-0.0011(4)	0.0005(4)
OcmU232	-0.0015(4)	0.0014(4)
OdoU111	-0.0004(3)	-0.0001(3)
OdoU221	-0.0010(3)	0.0006(3)
OdoU331	-0.0006(3)	-0.0001(3)
OdoU121	0.0013(2)	-0.0008(2)
OdoU131	-0.0010(2)	-0.0002(2)
OdoU231	-0.0001(2)	0.0006(2)
OdoU112	-0.0004(6)	-0.0010(5)
OdoU222	0.0015(5)	-0.0008(5)
OdoU332	0.0004(5)	0.0001(5)
OdoU122	0.0001(4)	0.0003(4)
OdoU132	-0.0005(4)	0.0006(4)
OdoU232	0.0004(4)	-0.0002(4)
OdmU111	0.0002(3)	0.0021(3)
OdmU221	-0.0017(3)	0.0001(3)
OdmU331	-0.0001(3)	0.0007(3)
OdmU121	-0.0008(2)	0.0001(2)
OdmU131	-0.0006(2)	-0.0009(2)
OdmU231	-0.0013(2)	-0.0009(2)
OdmU112	0.0000(6)	0.0004(6)
OdmU222	0.0026(5)	0.0001(5)
OdmU332	0.0004(5)	-0.0009(5)
OdmU122	0.0002(4)	0.0001(4)
OdmU132	-0.0001(4)	0.0000(4)
OdmU232	-0.0007(4)	0.0002(4)

XI_H4-04-2

Chemical data

Mineral Name: andesine [ Help ]

Formula analytical: An44 Ab53.5 Or2.5 [ Help ]

Structural Formula Sum: Ca0.44 Na0.535 K0.025 Si2.56 Al1.44 O8 [ Help ]

Formula weight: 269.66 Da [ Help ]

Compound Source: Chengde, Hebei Province, China [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,-x3,-x4
3	x1+1/2,x2+1/2,x3,x4+1/2
4	-x1+1/2,-x2+1/2,-x3,-x4+1/2
5	x1,x2,x3+1/2,x4+1/2
6	-x1,-x2,-x3+1/2,-x4+1/2
7	x1+1/2,x2+1/2,x3+1/2,x4
8	-x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.16350(10) Å [ Help ]

b: 12.84840(10) Å [ Help ]

c: 14.2250(2) Å [ Help ]

α: 93.6296(5) ° [ Help ]

β: 116.3242(7) ° [ Help ]

γ: 89.6408(13) ° [ Help ]

Volume: 1334.23(3) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.07452(9)	0.04090(9)	-0.25442(8)

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 1.223 mm^-1 [ Help ]

Refinement details

Total nb. of reflections: 10167 [ Help ]

Nb. of observed reflections: 4959 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0257 [ Help ]

wR(obs): 0.0806 [ Help ]

R(all): 0.0512 [ Help ]

wR(all): 0.0860 [ Help ]

S(all): 1.01 [ Help ]

S(obs): 1.40 [ Help ]

Nb. of reflections: 10167 [ Help ]

Nb. of parameters: 640 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 297 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.0016I²) [ Help ]

Δ/σ(max): 0.0450 [ Help ]

Δ/σ(mean): 0.0022 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
M1na	Na	0.26792(14)	-0.0132(3)	0.0797(3)	Uani	0.0245(5)	8	0.535	d	.	.	.
M1ca	Ca	0.26792(14)	-0.0132(3)	0.0797(3)	Uani	0.0245(5)	8	0.128(8)	d	.	.	.
M2k	K	0.27018(17)	0.02671(16)	0.04989(12)	Uani	0.0227(5)	8	0.025	d	.	.	.
M2ca	Ca	0.27018(17)	0.02671(16)	0.04989(12)	Uani	0.0227(5)	8	0.312(8)	d	.	.	.
T1osi	Si	0.49351(3)	0.335155(17)	-0.106599(16)	Uani	0.00796(8)	8	0.3697	d	.	.	.
T1msi	Si	0.50316(3)	0.317826(16)	0.116186(16)	Uani	0.00780(7)	8	0.7332	d	.	.	.
T2osi	Si	0.68626(3)	0.109207(16)	0.158054(16)	Uani	0.00761(7)	8	0.745	d	.	.	.
T2msi	Si	0.18128(3)	0.379655(16)	0.178578(16)	Uani	0.00757(7)	8	0.7121	d	.	.	.
T1oal	Al	0.49351(3)	0.335155(17)	-0.106599(16)	Uani	0.00796(8)	8	0.6303	d	.	.	.
T1mal	Al	0.50316(3)	0.317826(16)	0.116186(16)	Uani	0.00780(7)	8	0.2668	d	.	.	.
T2oal	Al	0.68626(3)	0.109207(16)	0.158054(16)	Uani	0.00761(7)	8	0.255	d	.	.	.
T2mal	Al	0.18128(3)	0.379655(16)	0.178578(16)	Uani	0.00757(7)	8	0.2879	d	.	.	.
Oa1	O	0.49711(8)	0.37074(5)	0.01161(4)	Uani	0.0160(2)	8	1	d	.	.	.
Oa2	O	0.58224(7)	-0.00667(4)	0.13907(4)	Uani	0.01091(18)	8	1	d	.	.	.
Obo	O	0.81214(8)	0.10569(5)	0.09450(5)	Uani	0.0141(2)	8	1	d	.	.	.
Obm	O	0.31664(8)	0.35256(5)	0.12342(5)	Uani	0.0192(2)	8	1	d	.	.	.
Oco	O	0.48682(8)	0.20668(5)	-0.13918(4)	Uani	0.0142(2)	8	1	d	.	.	.
Ocm	O	0.51567(8)	0.18944(5)	0.10814(4)	Uani	0.0154(2)	8	1	d	.	.	.
Odo	O	0.30020(8)	0.39228(5)	0.30770(4)	Uani	0.01350(19)	8	1	d	.	.	.
Odm	O	0.68928(8)	0.36721(5)	0.21618(5)	Uani	0.0155(2)	8	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
M1na	Na	0.0052(3)	0.0448(10)	0.0175(8)	-0.0019(3)	0.0024(3)	-0.0203(7)
M1ca	Ca	0.0052(3)	0.0448(10)	0.0175(8)	-0.0019(3)	0.0024(3)	-0.0203(7)
M2k	K	0.0117(4)	0.0319(10)	0.0172(6)	0.0061(4)	0.0014(3)	-0.0099(6)
M2ca	Ca	0.0117(4)	0.0319(10)	0.0172(6)	0.0061(4)	0.0014(3)	-0.0099(6)
T1osi	Si	0.00694(10)	0.01101(11)	0.00530(10)	-0.00089(8)	0.00208(8)	0.00102(8)
T1msi	Si	0.00694(10)	0.01105(11)	0.00479(10)	0.00351(7)	0.00209(7)	0.00054(7)
T2osi	Si	0.00656(10)	0.00807(10)	0.00696(10)	0.00103(7)	0.00195(8)	0.00000(7)
T2msi	Si	0.00648(10)	0.00884(10)	0.00648(10)	0.00090(7)	0.00197(8)	0.00119(7)
T1oal	Al	0.00694(10)	0.01101(11)	0.00530(10)	-0.00089(8)	0.00208(8)	0.00102(8)
T1mal	Al	0.00694(10)	0.01105(11)	0.00479(10)	0.00351(7)	0.00209(7)	0.00054(7)
T2oal	Al	0.00656(10)	0.00807(10)	0.00696(10)	0.00103(7)	0.00195(8)	0.00000(7)
T2mal	Al	0.00648(10)	0.00884(10)	0.00648(10)	0.00090(7)	0.00197(8)	0.00119(7)
Oa1	O	0.0211(3)	0.0210(3)	0.0083(3)	0.0026(2)	0.0084(2)	0.0035(2)
Oa2	O	0.0110(2)	0.0114(3)	0.0092(2)	0.00058(19)	0.0033(2)	0.0017(2)
Obo	O	0.0136(3)	0.0143(3)	0.0163(3)	-0.0004(2)	0.0084(2)	0.0000(2)
Obm	O	0.0146(3)	0.0199(3)	0.0267(3)	0.0016(2)	0.0129(3)	-0.0024(3)
Oco	O	0.0126(3)	0.0179(3)	0.0114(3)	-0.0014(2)	0.0045(2)	0.0012(2)
Ocm	O	0.0129(3)	0.0176(3)	0.0110(3)	0.0056(2)	0.0016(2)	-0.0023(2)
Odo	O	0.0127(3)	0.0146(3)	0.0087(3)	-0.0005(2)	0.0006(2)	0.0014(2)
Odm	O	0.0126(3)	0.0156(3)	0.0111(3)	0.0018(2)	-0.0009(2)	-0.0017(2)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_1
1	1
2	2

Table: (Show/hide table) [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label	_jana_atom_site_occ_Fourier_absolute
M1na	0.535
M1ca	0.128(8)
M2k	0.025
M2ca	0.312(8)
T1osi	0.3697
T1msi	0.7331
T2osi	0.745
T2msi	0.7121
T1oal	0.6303
T1mal	0.2669
T2oal	0.255
T2mal	0.2879

Definition of the occupation Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Wave vector code
M1nao1	M1na	1
M1nao2	M1na	2
M1cao1	M1ca	1
M1cao2	M1ca	2
M2ko1	M2k	1
M2ko2	M2k	2
M2cao1	M2ca	1
M2cao2	M2ca	2
T1osio1	T1osi	1
T1osio2	T1osi	2
T1msio1	T1msi	1
T1msio2	T1msi	2
T2osio1	T2osi	1
T2osio2	T2osi	2
T2msio1	T2msi	1
T2msio2	T2msi	2
T1oalo1	T1oal	1
T1oalo2	T1oal	2
T1malo1	T1mal	1
T1malo2	T1mal	2
T2oalo1	T2oal	1
T2oalo2	T2oal	2
T2malo1	T2mal	1
T2malo2	T2mal	2

Occupation Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1nao1	-0.0357(17)	0.0572(19)
M1nao2	-0.053(3)	0.032(3)
M1cao1	-0.050(6)	0.019(15)
M1cao2	-0.030(10)	-0.004(7)
M2ko1	0	0
M2ko2	0	0
M2cao1	0.090(6)	-0.071(15)
M2cao2	0.086(10)	-0.017(7)
T1osio1	0.325	-0.0267
T1osio2	0.0494	-0.0329
T1msio1	-0.237	0.1968
T1msio2	-0.0166	0.0686
T2osio1	0.2198	-0.0198
T2osio2	-0.0401	0.0061
T2msio1	0.2902	0.0604
T2msio2	-0.072	-0.0275
T1oalo1	-0.325	0.0267
T1oalo2	-0.0494	0.0329
T1malo1	0.237	-0.1968
T1malo2	0.0166	-0.0686
T2oalo1	-0.2198	0.0198
T2oalo2	0.0401	-0.0061
T2malo1	-0.2902	-0.0604
T2malo2	0.072	0.0275

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
M1nax1	M1na	x	1
M1nay1	M1na	y	1
M1naz1	M1na	z	1
M1nax2	M1na	x	2
M1nay2	M1na	y	2
M1naz2	M1na	z	2
M1cax1	M1ca	x	1
M1cay1	M1ca	y	1
M1caz1	M1ca	z	1
M1cax2	M1ca	x	2
M1cay2	M1ca	y	2
M1caz2	M1ca	z	2
M2cax1	M2k	x	1
M2cay1	M2k	y	1
M2caz1	M2k	z	1
M2cax2	M2k	x	2
M2cay2	M2k	y	2
M2caz2	M2k	z	2
M2kx1	M2ca	x	1
M2ky1	M2ca	y	1
M2kz1	M2ca	z	1
M2kx2	M2ca	x	2
M2ky2	M2ca	y	2
M2kz2	M2ca	z	2
T1osix1	T1osi	x	1
T1osiy1	T1osi	y	1
T1osiz1	T1osi	z	1
T1osix2	T1osi	x	2
T1osiy2	T1osi	y	2
T1osiz2	T1osi	z	2
T1msix1	T1msi	x	1
T1msiy1	T1msi	y	1
T1msiz1	T1msi	z	1
T1msix2	T1msi	x	2
T1msiy2	T1msi	y	2
T1msiz2	T1msi	z	2
T2osix1	T2osi	x	1
T2osiy1	T2osi	y	1
T2osiz1	T2osi	z	1
T2osix2	T2osi	x	2
T2osiy2	T2osi	y	2
T2osiz2	T2osi	z	2
T2msix1	T2msi	x	1
T2msiy1	T2msi	y	1
T2msiz1	T2msi	z	1
T2msix2	T2msi	x	2
T2msiy2	T2msi	y	2
T2msiz2	T2msi	z	2
T1oalx1	T1oal	x	1
T1oaly1	T1oal	y	1
T1oalz1	T1oal	z	1
T1oalx2	T1oal	x	2
T1oaly2	T1oal	y	2
T1oalz2	T1oal	z	2
T1malx1	T1mal	x	1
T1maly1	T1mal	y	1
T1malz1	T1mal	z	1
T1malx2	T1mal	x	2
T1maly2	T1mal	y	2
T1malz2	T1mal	z	2
T2oalx1	T2oal	x	1
T2oaly1	T2oal	y	1
T2oalz1	T2oal	z	1
T2oalx2	T2oal	x	2
T2oaly2	T2oal	y	2
T2oalz2	T2oal	z	2
T2malx1	T2mal	x	1
T2maly1	T2mal	y	1
T2malz1	T2mal	z	1
T2malx2	T2mal	x	2
T2maly2	T2mal	y	2
T2malz2	T2mal	z	2
Oa1x1	Oa1	x	1
Oa1y1	Oa1	y	1
Oa1z1	Oa1	z	1
Oa1x2	Oa1	x	2
Oa1y2	Oa1	y	2
Oa1z2	Oa1	z	2
Oa2x1	Oa2	x	1
Oa2y1	Oa2	y	1
Oa2z1	Oa2	z	1
Oa2x2	Oa2	x	2
Oa2y2	Oa2	y	2
Oa2z2	Oa2	z	2
Obox1	Obo	x	1
Oboy1	Obo	y	1
Oboz1	Obo	z	1
Obox2	Obo	x	2
Oboy2	Obo	y	2
Oboz2	Obo	z	2
Obmx1	Obm	x	1
Obmy1	Obm	y	1
Obmz1	Obm	z	1
Obmx2	Obm	x	2
Obmy2	Obm	y	2
Obmz2	Obm	z	2
Ocox1	Oco	x	1
Ocoy1	Oco	y	1
Ocoz1	Oco	z	1
Ocox2	Oco	x	2
Ocoy2	Oco	y	2
Ocoz2	Oco	z	2
Ocmx1	Ocm	x	1
Ocmy1	Ocm	y	1
Ocmz1	Ocm	z	1
Ocmx2	Ocm	x	2
Ocmy2	Ocm	y	2
Ocmz2	Ocm	z	2
Odox1	Odo	x	1
Odoy1	Odo	y	1
Odoz1	Odo	z	1
Odox2	Odo	x	2
Odoy2	Odo	y	2
Odoz2	Odo	z	2
Odmx1	Odm	x	1
Odmy1	Odm	y	1
Odmz1	Odm	z	1
Odmx2	Odm	x	2
Odmy2	Odm	y	2
Odmz2	Odm	z	2

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1nax1	-0.00249(14)	0.0004(2)
M1nay1	0.0037(4)	-0.0258(6)
M1naz1	-0.0038(3)	0.0105(6)
M1nax2	-0.00140(20)	-0.00161(17)
M1nay2	-0.0058(4)	0.0013(4)
M1naz2	0.0030(4)	-0.0009(3)
M1cax1	-0.00249(14)	0.0004(2)
M1cay1	0.0037(4)	-0.0258(6)
M1caz1	-0.0038(3)	0.0105(6)
M1cax2	-0.00140(20)	-0.00161(17)
M1cay2	-0.0058(4)	0.0013(4)
M1caz2	0.0030(4)	-0.0009(3)
M2cax1	-0.00406(13)	0.0007(3)
M2cay1	-0.00125(12)	-0.0075(3)
M2caz1	0.00074(12)	0.0018(2)
M2cax2	0.0020(3)	0.0001(2)
M2cay2	0.0046(2)	-0.00022(16)
M2caz2	-0.00186(18)	-0.00058(15)
M2kx1	-0.00406(13)	0.0007(3)
M2ky1	-0.00125(12)	-0.0075(3)
M2kz1	0.00074(12)	0.0018(2)
M2kx2	0.0020(3)	0.0001(2)
M2ky2	0.0046(2)	-0.00022(16)
M2kz2	-0.00186(18)	-0.00058(15)
T1osix1	-0.00183(3)	-0.00567(3)
T1osiy1	0.00118(2)	0.00863(2)
T1osiz1	0.002289(19)	0.001064(19)
T1osix2	0.00017(6)	-0.00133(6)
T1osiy2	0.00086(4)	0.00017(4)
T1osiz2	-0.00028(4)	-0.00063(4)
T1msix1	-0.00165(3)	0.00587(3)
T1msiy1	-0.00053(2)	0.00807(2)
T1msiz1	0.002128(18)	-0.001049(18)
T1msix2	-0.00002(6)	-0.00074(6)
T1msiy2	0.00005(4)	-0.00026(4)
T1msiz2	-0.00031(4)	-0.00022(4)
T2osix1	-0.00353(3)	0.00185(3)
T2osiy1	-0.001932(19)	0.005205(19)
T2osiz1	0.000571(18)	-0.001652(18)
T2osix2	-0.00048(6)	-0.00086(6)
T2osiy2	-0.00009(4)	0.00004(3)
T2osiz2	0.00029(4)	-0.00077(4)
T2msix1	-0.00146(3)	0.00434(3)
T2msiy1	0.00172(2)	-0.00641(2)
T2msiz1	0.001569(18)	0.000017(19)
T2msix2	-0.00075(6)	-0.00102(6)
T2msiy2	-0.00046(4)	0.00015(4)
T2msiz2	0.00004(4)	-0.00009(4)
T1oalx1	-0.00183(3)	-0.00567(3)
T1oaly1	0.00118(2)	0.00863(2)
T1oalz1	0.002289(19)	0.001064(19)
T1oalx2	0.00017(6)	-0.00133(6)
T1oaly2	0.00086(4)	0.00017(4)
T1oalz2	-0.00028(4)	-0.00063(4)
T1malx1	-0.00165(3)	0.00587(3)
T1maly1	-0.00053(2)	0.00807(2)
T1malz1	0.002128(18)	-0.001049(18)
T1malx2	-0.00002(6)	-0.00074(6)
T1maly2	0.00005(4)	-0.00026(4)
T1malz2	-0.00031(4)	-0.00022(4)
T2oalx1	-0.00353(3)	0.00185(3)
T2oaly1	-0.001932(19)	0.005205(19)
T2oalz1	0.000571(18)	-0.001652(18)
T2oalx2	-0.00048(6)	-0.00086(6)
T2oaly2	-0.00009(4)	0.00004(3)
T2oalz2	0.00029(4)	-0.00077(4)
T2malx1	-0.00146(3)	0.00434(3)
T2maly1	0.00172(2)	-0.00641(2)
T2malz1	0.001569(18)	0.000017(19)
T2malx2	-0.00075(6)	-0.00102(6)
T2maly2	-0.00046(4)	0.00015(4)
T2malz2	0.00004(4)	-0.00009(4)
Oa1x1	-0.00633(9)	-0.00236(9)
Oa1y1	-0.00103(6)	0.01249(6)
Oa1z1	-0.00094(5)	0.00158(5)
Oa1x2	0.00171(16)	-0.00169(15)
Oa1y2	0.00081(9)	-0.00073(9)
Oa1z2	-0.00032(8)	-0.00013(9)
Oa2x1	-0.00264(8)	-0.00432(8)
Oa2y1	0.00064(5)	0.00735(5)
Oa2z1	0.00043(4)	-0.00026(4)
Oa2x2	-0.00197(14)	-0.00093(14)
Oa2y2	-0.00019(8)	0.00016(8)
Oa2z2	-0.00005(8)	-0.00120(8)
Obox1	-0.00593(8)	0.00392(8)
Oboy1	-0.00103(5)	-0.00560(5)
Oboz1	0.00228(5)	-0.00012(5)
Obox2	0.00084(15)	-0.00200(15)
Oboy2	-0.00129(8)	0.00099(8)
Oboz2	0.00028(9)	-0.00144(9)
Obmx1	-0.00114(9)	0.00952(9)
Obmy1	-0.00115(5)	-0.00122(5)
Obmz1	0.00667(5)	0.00353(5)
Obmx2	-0.00060(15)	0.00208(15)
Obmy2	0.00097(9)	-0.00090(9)
Obmz2	-0.00115(9)	0.00150(9)
Ocox1	0.00162(8)	-0.01002(8)
Ocoy1	0.00455(5)	0.00879(5)
Ocoz1	0.00296(5)	0.00143(5)
Ocox2	0.00092(14)	-0.00116(15)
Ocoy2	0.00170(9)	-0.00012(8)
Ocoz2	0.00017(9)	-0.00102(8)
Ocmx1	0.00019(9)	0.01171(8)
Ocmy1	-0.00314(5)	0.01096(5)
Ocmz1	0.00180(5)	-0.00503(5)
Ocmx2	-0.00196(15)	-0.00113(15)
Ocmy2	-0.00032(9)	0.00041(9)
Ocmz2	-0.00084(9)	0.00001(9)
Odox1	-0.00611(8)	0.00469(8)
Odoy1	0.00130(5)	-0.00908(5)
Odoz1	-0.00136(5)	-0.00004(5)
Odox2	-0.00029(14)	-0.00273(15)
Odoy2	0.00013(8)	0.00059(9)
Odoz2	0.00096(8)	0.00002(9)
Odmx1	0.00545(8)	0.00104(8)
Odmy1	0.00099(5)	0.00798(5)
Odmz1	0.00171(5)	-0.00126(5)
Odmx2	-0.00013(14)	-0.00062(15)
Odmy2	-0.00038(8)	-0.00056(9)
Odmz2	-0.00022(9)	-0.00124(8)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
M1naU111	M1na	U11	1
M1naU221	M1na	U22	1
M1naU331	M1na	U33	1
M1naU121	M1na	U12	1
M1naU131	M1na	U13	1
M1naU231	M1na	U23	1
M1naU112	M1na	U11	2
M1naU222	M1na	U22	2
M1naU332	M1na	U33	2
M1naU122	M1na	U12	2
M1naU132	M1na	U13	2
M1naU232	M1na	U23	2
M1caU111	M1ca	U11	1
M1caU221	M1ca	U22	1
M1caU331	M1ca	U33	1
M1caU121	M1ca	U12	1
M1caU131	M1ca	U13	1
M1caU231	M1ca	U23	1
M1caU112	M1ca	U11	2
M1caU222	M1ca	U22	2
M1caU332	M1ca	U33	2
M1caU122	M1ca	U12	2
M1caU132	M1ca	U13	2
M1caU232	M1ca	U23	2
M2kU111	M2k	U11	1
M2kU221	M2k	U22	1
M2kU331	M2k	U33	1
M2kU121	M2k	U12	1
M2kU131	M2k	U13	1
M2kU231	M2k	U23	1
M2kU112	M2k	U11	2
M2kU222	M2k	U22	2
M2kU332	M2k	U33	2
M2kU122	M2k	U12	2
M2kU132	M2k	U13	2
M2kU232	M2k	U23	2
M2caU111	M2ca	U11	1
M2caU221	M2ca	U22	1
M2caU331	M2ca	U33	1
M2caU121	M2ca	U12	1
M2caU131	M2ca	U13	1
M2caU231	M2ca	U23	1
M2caU112	M2ca	U11	2
M2caU222	M2ca	U22	2
M2caU332	M2ca	U33	2
M2caU122	M2ca	U12	2
M2caU132	M2ca	U13	2
M2caU232	M2ca	U23	2
T1osiU111	T1osi	U11	1
T1osiU221	T1osi	U22	1
T1osiU331	T1osi	U33	1
T1osiU121	T1osi	U12	1
T1osiU131	T1osi	U13	1
T1osiU231	T1osi	U23	1
T1osiU112	T1osi	U11	2
T1osiU222	T1osi	U22	2
T1osiU332	T1osi	U33	2
T1osiU122	T1osi	U12	2
T1osiU132	T1osi	U13	2
T1osiU232	T1osi	U23	2
T1msiU111	T1msi	U11	1
T1msiU221	T1msi	U22	1
T1msiU331	T1msi	U33	1
T1msiU121	T1msi	U12	1
T1msiU131	T1msi	U13	1
T1msiU231	T1msi	U23	1
T1msiU112	T1msi	U11	2
T1msiU222	T1msi	U22	2
T1msiU332	T1msi	U33	2
T1msiU122	T1msi	U12	2
T1msiU132	T1msi	U13	2
T1msiU232	T1msi	U23	2
T2osiU111	T2osi	U11	1
T2osiU221	T2osi	U22	1
T2osiU331	T2osi	U33	1
T2osiU121	T2osi	U12	1
T2osiU131	T2osi	U13	1
T2osiU231	T2osi	U23	1
T2osiU112	T2osi	U11	2
T2osiU222	T2osi	U22	2
T2osiU332	T2osi	U33	2
T2osiU122	T2osi	U12	2
T2osiU132	T2osi	U13	2
T2osiU232	T2osi	U23	2
T2msiU111	T2msi	U11	1
T2msiU221	T2msi	U22	1
T2msiU331	T2msi	U33	1
T2msiU121	T2msi	U12	1
T2msiU131	T2msi	U13	1
T2msiU231	T2msi	U23	1
T2msiU112	T2msi	U11	2
T2msiU222	T2msi	U22	2
T2msiU332	T2msi	U33	2
T2msiU122	T2msi	U12	2
T2msiU132	T2msi	U13	2
T2msiU232	T2msi	U23	2
T1oalU111	T1oal	U11	1
T1oalU221	T1oal	U22	1
T1oalU331	T1oal	U33	1
T1oalU121	T1oal	U12	1
T1oalU131	T1oal	U13	1
T1oalU231	T1oal	U23	1
T1oalU112	T1oal	U11	2
T1oalU222	T1oal	U22	2
T1oalU332	T1oal	U33	2
T1oalU122	T1oal	U12	2
T1oalU132	T1oal	U13	2
T1oalU232	T1oal	U23	2
T1malU111	T1mal	U11	1
T1malU221	T1mal	U22	1
T1malU331	T1mal	U33	1
T1malU121	T1mal	U12	1
T1malU131	T1mal	U13	1
T1malU231	T1mal	U23	1
T1malU112	T1mal	U11	2
T1malU222	T1mal	U22	2
T1malU332	T1mal	U33	2
T1malU122	T1mal	U12	2
T1malU132	T1mal	U13	2
T1malU232	T1mal	U23	2
T2oalU111	T2oal	U11	1
T2oalU221	T2oal	U22	1
T2oalU331	T2oal	U33	1
T2oalU121	T2oal	U12	1
T2oalU131	T2oal	U13	1
T2oalU231	T2oal	U23	1
T2oalU112	T2oal	U11	2
T2oalU222	T2oal	U22	2
T2oalU332	T2oal	U33	2
T2oalU122	T2oal	U12	2
T2oalU132	T2oal	U13	2
T2oalU232	T2oal	U23	2
T2malU111	T2mal	U11	1
T2malU221	T2mal	U22	1
T2malU331	T2mal	U33	1
T2malU121	T2mal	U12	1
T2malU131	T2mal	U13	1
T2malU231	T2mal	U23	1
T2malU112	T2mal	U11	2
T2malU222	T2mal	U22	2
T2malU332	T2mal	U33	2
T2malU122	T2mal	U12	2
T2malU132	T2mal	U13	2
T2malU232	T2mal	U23	2
Oa1U111	Oa1	U11	1
Oa1U221	Oa1	U22	1
Oa1U331	Oa1	U33	1
Oa1U121	Oa1	U12	1
Oa1U131	Oa1	U13	1
Oa1U231	Oa1	U23	1
Oa1U112	Oa1	U11	2
Oa1U222	Oa1	U22	2
Oa1U332	Oa1	U33	2
Oa1U122	Oa1	U12	2
Oa1U132	Oa1	U13	2
Oa1U232	Oa1	U23	2
Oa2U111	Oa2	U11	1
Oa2U221	Oa2	U22	1
Oa2U331	Oa2	U33	1
Oa2U121	Oa2	U12	1
Oa2U131	Oa2	U13	1
Oa2U231	Oa2	U23	1
Oa2U112	Oa2	U11	2
Oa2U222	Oa2	U22	2
Oa2U332	Oa2	U33	2
Oa2U122	Oa2	U12	2
Oa2U132	Oa2	U13	2
Oa2U232	Oa2	U23	2
OboU111	Obo	U11	1
OboU221	Obo	U22	1
OboU331	Obo	U33	1
OboU121	Obo	U12	1
OboU131	Obo	U13	1
OboU231	Obo	U23	1
OboU112	Obo	U11	2
OboU222	Obo	U22	2
OboU332	Obo	U33	2
OboU122	Obo	U12	2
OboU132	Obo	U13	2
OboU232	Obo	U23	2
ObmU111	Obm	U11	1
ObmU221	Obm	U22	1
ObmU331	Obm	U33	1
ObmU121	Obm	U12	1
ObmU131	Obm	U13	1
ObmU231	Obm	U23	1
ObmU112	Obm	U11	2
ObmU222	Obm	U22	2
ObmU332	Obm	U33	2
ObmU122	Obm	U12	2
ObmU132	Obm	U13	2
ObmU232	Obm	U23	2
OcoU111	Oco	U11	1
OcoU221	Oco	U22	1
OcoU331	Oco	U33	1
OcoU121	Oco	U12	1
OcoU131	Oco	U13	1
OcoU231	Oco	U23	1
OcoU112	Oco	U11	2
OcoU222	Oco	U22	2
OcoU332	Oco	U33	2
OcoU122	Oco	U12	2
OcoU132	Oco	U13	2
OcoU232	Oco	U23	2
OcmU111	Ocm	U11	1
OcmU221	Ocm	U22	1
OcmU331	Ocm	U33	1
OcmU121	Ocm	U12	1
OcmU131	Ocm	U13	1
OcmU231	Ocm	U23	1
OcmU112	Ocm	U11	2
OcmU222	Ocm	U22	2
OcmU332	Ocm	U33	2
OcmU122	Ocm	U12	2
OcmU132	Ocm	U13	2
OcmU232	Ocm	U23	2
OdoU111	Odo	U11	1
OdoU221	Odo	U22	1
OdoU331	Odo	U33	1
OdoU121	Odo	U12	1
OdoU131	Odo	U13	1
OdoU231	Odo	U23	1
OdoU112	Odo	U11	2
OdoU222	Odo	U22	2
OdoU332	Odo	U33	2
OdoU122	Odo	U12	2
OdoU132	Odo	U13	2
OdoU232	Odo	U23	2
OdmU111	Odm	U11	1
OdmU221	Odm	U22	1
OdmU331	Odm	U33	1
OdmU121	Odm	U12	1
OdmU131	Odm	U13	1
OdmU231	Odm	U23	1
OdmU112	Odm	U11	2
OdmU222	Odm	U22	2
OdmU332	Odm	U33	2
OdmU122	Odm	U12	2
OdmU132	Odm	U13	2
OdmU232	Odm	U23	2

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1naU111	-0.0003(3)	-0.0023(4)
M1naU221	-0.0029(19)	-0.0223(15)
M1naU331	-0.0008(10)	-0.0095(15)
M1naU121	0.0023(5)	-0.0059(6)
M1naU131	-0.0008(4)	0.0023(4)
M1naU231	0.0029(12)	0.0110(12)
M1naU112	0.0012(6)	0.0000(5)
M1naU222	0.0109(16)	0.0115(19)
M1naU332	-0.0003(13)	0.0025(12)
M1naU122	-0.0064(6)	-0.0023(6)
M1naU132	0.0037(5)	0.0003(5)
M1naU232	-0.0004(11)	-0.0052(13)
M1caU111	-0.0003(3)	-0.0023(4)
M1caU221	-0.0029(19)	-0.0223(15)
M1caU331	-0.0008(10)	-0.0095(15)
M1caU121	0.0023(5)	-0.0059(6)
M1caU131	-0.0008(4)	0.0023(4)
M1caU231	0.0029(12)	0.0110(12)
M1caU112	0.0012(6)	0.0000(5)
M1caU222	0.0109(16)	0.0115(19)
M1caU332	-0.0003(13)	0.0025(12)
M1caU122	-0.0064(6)	-0.0023(6)
M1caU132	0.0037(5)	0.0003(5)
M1caU232	-0.0004(11)	-0.0052(13)
M2kU111	-0.0008(3)	0.0076(6)
M2kU221	-0.0046(7)	0.0332(17)
M2kU331	-0.0036(5)	0.0151(10)
M2kU121	-0.0009(3)	0.0059(6)
M2kU131	0.0008(3)	0.0011(5)
M2kU231	0.0040(4)	-0.0135(10)
M2kU112	-0.0082(7)	-0.0002(7)
M2kU222	-0.0161(14)	-0.0049(11)
M2kU332	-0.0099(9)	-0.0042(8)
M2kU122	-0.0024(6)	0.0000(6)
M2kU132	-0.0014(6)	0.0008(5)
M2kU232	0.0060(8)	0.0042(7)
M2caU111	-0.0008(3)	0.0076(6)
M2caU221	-0.0046(7)	0.0332(17)
M2caU331	-0.0036(5)	0.0151(10)
M2caU121	-0.0009(3)	0.0059(6)
M2caU131	0.0008(3)	0.0011(5)
M2caU231	0.0040(4)	-0.0135(10)
M2caU112	-0.0082(7)	-0.0002(7)
M2caU222	-0.0161(14)	-0.0049(11)
M2caU332	-0.0099(9)	-0.0042(8)
M2caU122	-0.0024(6)	0.0000(6)
M2caU132	-0.0014(6)	0.0008(5)
M2caU232	0.0060(8)	0.0042(7)
T1osiU111	0.00021(11)	0.00004(11)
T1osiU221	0.00091(13)	-0.00058(13)
T1osiU331	-0.00092(12)	0.00013(12)
T1osiU121	-0.00103(10)	0.00068(10)
T1osiU131	0.00008(9)	0.00015(9)
T1osiU231	-0.00061(10)	-0.00008(10)
T1osiU112	0.0001(2)	-0.0005(2)
T1osiU222	0.0025(2)	-0.0005(2)
T1osiU332	0.0006(2)	0.0001(2)
T1osiU122	-0.00078(18)	0.00015(18)
T1osiU132	-0.00021(18)	0.00004(19)
T1osiU232	0.00051(19)	-0.00005(19)
T1msiU111	0.00023(11)	0.00029(11)
T1msiU221	-0.00062(13)	0.00160(12)
T1msiU331	0.00013(11)	0.00031(11)
T1msiU121	-0.00039(9)	0.00030(9)
T1msiU131	0.00040(9)	0.00044(9)
T1msiU231	-0.00008(9)	0.00020(9)
T1msiU112	0.0002(2)	0.0002(2)
T1msiU222	0.0028(2)	-0.0004(2)
T1msiU332	0.0001(2)	-0.0003(2)
T1msiU122	0.00090(18)	-0.00012(18)
T1msiU132	-0.00013(18)	0.00020(18)
T1msiU232	-0.00033(18)	-0.00010(18)
T2osiU111	0.00029(11)	-0.00073(10)
T2osiU221	-0.00009(12)	0.00028(12)
T2osiU331	0.00122(11)	-0.00027(11)
T2osiU121	-0.00017(9)	-0.00047(9)
T2osiU131	0.00014(9)	0.00004(9)
T2osiU231	-0.00089(9)	-0.00028(9)
T2osiU112	-0.0002(2)	0.0002(2)
T2osiU222	0.0011(2)	0.0002(2)
T2osiU332	0.0008(2)	0.0000(2)
T2osiU122	-0.00005(18)	0.00030(18)
T2osiU132	0.00010(18)	0.00029(18)
T2osiU232	-0.00076(18)	0.00017(18)
T2msiU111	0.00025(11)	0.00048(10)
T2msiU221	-0.00093(12)	-0.00022(12)
T2msiU331	0.00000(11)	0.00048(11)
T2msiU121	0.00081(9)	0.00045(9)
T2msiU131	-0.00001(9)	0.00035(9)
T2msiU231	-0.00008(9)	0.00038(9)
T2msiU112	-0.0001(2)	0.0002(2)
T2msiU222	0.0015(2)	-0.0001(2)
T2msiU332	-0.0001(2)	0.0000(2)
T2msiU122	-0.00058(18)	0.00015(18)
T2msiU132	-0.00027(18)	0.00021(18)
T2msiU232	-0.00001(18)	-0.00009(18)
T1oalU111	0.00021(11)	0.00004(11)
T1oalU221	0.00091(13)	-0.00058(13)
T1oalU331	-0.00092(12)	0.00013(12)
T1oalU121	-0.00103(10)	0.00068(10)
T1oalU131	0.00008(9)	0.00015(9)
T1oalU231	-0.00061(10)	-0.00008(10)
T1oalU112	0.0001(2)	-0.0005(2)
T1oalU222	0.0025(2)	-0.0005(2)
T1oalU332	0.0006(2)	0.0001(2)
T1oalU122	-0.00078(18)	0.00015(18)
T1oalU132	-0.00021(18)	0.00004(19)
T1oalU232	0.00051(19)	-0.00005(19)
T1malU111	0.00023(11)	0.00029(11)
T1malU221	-0.00062(13)	0.00160(12)
T1malU331	0.00013(11)	0.00031(11)
T1malU121	-0.00039(9)	0.00030(9)
T1malU131	0.00040(9)	0.00044(9)
T1malU231	-0.00008(9)	0.00020(9)
T1malU112	0.0002(2)	0.0002(2)
T1malU222	0.0028(2)	-0.0004(2)
T1malU332	0.0001(2)	-0.0003(2)
T1malU122	0.00090(18)	-0.00012(18)
T1malU132	-0.00013(18)	0.00020(18)
T1malU232	-0.00033(18)	-0.00010(18)
T2oalU111	0.00029(11)	-0.00073(10)
T2oalU221	-0.00009(12)	0.00028(12)
T2oalU331	0.00122(11)	-0.00027(11)
T2oalU121	-0.00017(9)	-0.00047(9)
T2oalU131	0.00014(9)	0.00004(9)
T2oalU231	-0.00089(9)	-0.00028(9)
T2oalU112	-0.0002(2)	0.0002(2)
T2oalU222	0.0011(2)	0.0002(2)
T2oalU332	0.0008(2)	0.0000(2)
T2oalU122	-0.00005(18)	0.00030(18)
T2oalU132	0.00010(18)	0.00029(18)
T2oalU232	-0.00076(18)	0.00017(18)
T2malU111	0.00025(11)	0.00048(10)
T2malU221	-0.00093(12)	-0.00022(12)
T2malU331	0.00000(11)	0.00048(11)
T2malU121	0.00081(9)	0.00045(9)
T2malU131	-0.00001(9)	0.00035(9)
T2malU231	-0.00008(9)	0.00038(9)
T2malU112	-0.0001(2)	0.0002(2)
T2malU222	0.0015(2)	-0.0001(2)
T2malU332	-0.0001(2)	0.0000(2)
T2malU122	-0.00058(18)	0.00015(18)
T2malU132	-0.00027(18)	0.00021(18)
T2malU232	-0.00001(18)	-0.00009(18)
Oa1U111	-0.0030(4)	0.0065(3)
Oa1U221	-0.0039(4)	0.0025(4)
Oa1U331	0.0005(3)	0.0005(3)
Oa1U121	-0.0036(3)	0.0005(3)
Oa1U131	-0.0007(3)	0.0021(3)
Oa1U231	-0.0019(3)	0.0005(3)
Oa1U112	0.0002(6)	-0.0011(7)
Oa1U222	0.0065(6)	-0.0008(6)
Oa1U332	-0.0003(6)	-0.0002(6)
Oa1U122	0.0008(5)	-0.0002(5)
Oa1U132	-0.0005(5)	-0.0002(5)
Oa1U232	0.0020(5)	-0.0007(5)
Oa2U111	0.0002(3)	-0.0022(3)
Oa2U221	0.0001(3)	0.0007(3)
Oa2U331	0.0002(3)	0.0002(3)
Oa2U121	-0.0023(2)	-0.0004(2)
Oa2U131	0.0002(2)	-0.0004(2)
Oa2U231	-0.0020(2)	0.0003(2)
Oa2U112	-0.0002(6)	-0.0006(6)
Oa2U222	0.0017(6)	0.0008(6)
Oa2U332	0.0002(6)	-0.0006(6)
Oa2U122	0.0000(4)	0.0003(5)
Oa2U132	0.0002(5)	-0.0006(5)
Oa2U232	-0.0002(5)	0.0003(5)
OboU111	-0.0003(3)	0.0005(3)
OboU221	-0.0015(3)	-0.0002(3)
OboU331	0.0024(3)	0.0001(3)
OboU121	0.0025(3)	0.0003(2)
OboU131	0.0008(3)	0.0011(3)
OboU231	0.0011(3)	0.0005(3)
OboU112	-0.0009(6)	0.0012(6)
OboU222	0.0016(6)	0.0000(6)
OboU332	0.0003(6)	0.0020(6)
OboU122	-0.0019(5)	0.0002(5)
OboU132	-0.0005(5)	0.0021(5)
OboU232	-0.0010(5)	-0.0005(5)
ObmU111	0.0025(3)	0.0022(3)
ObmU221	-0.0021(4)	0.0026(4)
ObmU331	0.0000(4)	0.0076(4)
ObmU121	-0.0005(3)	0.0018(3)
ObmU131	0.0024(3)	0.0053(3)
ObmU231	0.0010(3)	0.0011(3)
ObmU112	-0.0003(7)	-0.0004(6)
ObmU222	-0.0010(7)	-0.0018(7)
ObmU332	0.0025(7)	-0.0024(7)
ObmU122	-0.0004(5)	0.0011(5)
ObmU132	0.0002(5)	-0.0009(5)
ObmU232	-0.0012(6)	0.0029(6)
OcoU111	0.0014(3)	0.0006(3)
OcoU221	0.0030(4)	-0.0023(4)
OcoU331	0.0003(3)	-0.0008(3)
OcoU121	0.0008(3)	0.0018(3)
OcoU131	0.0017(3)	-0.0006(3)
OcoU231	0.0001(3)	-0.0001(3)
OcoU112	0.0009(6)	0.0005(6)
OcoU222	0.0015(6)	-0.0002(6)
OcoU332	-0.0005(6)	0.0010(6)
OcoU122	-0.0018(5)	0.0012(5)
OcoU132	-0.0005(5)	0.0001(5)
OcoU232	-0.0009(5)	0.0016(5)
OcmU111	-0.0033(3)	0.0012(3)
OcmU221	0.0027(4)	0.0013(4)
OcmU331	-0.0007(3)	0.0002(3)
OcmU121	0.0006(3)	0.0014(3)
OcmU131	-0.0002(3)	-0.0007(3)
OcmU231	0.0008(3)	-0.0001(3)
OcmU112	0.0022(6)	0.0011(6)
OcmU222	0.0030(6)	-0.0005(6)
OcmU332	0.0006(6)	-0.0003(6)
OcmU122	0.0025(5)	0.0007(5)
OcmU132	-0.0010(5)	0.0010(5)
OcmU232	-0.0019(5)	0.0013(5)
OdoU111	-0.0009(3)	0.0004(3)
OdoU221	-0.0018(4)	0.0012(3)
OdoU331	-0.0007(3)	0.0000(3)
OdoU121	0.0022(3)	-0.0012(3)
OdoU131	-0.0009(2)	-0.0005(2)
OdoU231	-0.0002(3)	0.0010(3)
OdoU112	-0.0001(6)	-0.0009(6)
OdoU222	0.0019(6)	-0.0017(6)
OdoU332	0.0005(6)	0.0001(6)
OdoU122	-0.0005(5)	0.0006(5)
OdoU132	-0.0002(5)	0.0009(5)
OdoU232	-0.0004(5)	-0.0008(5)
OdmU111	0.0001(3)	0.0026(3)
OdmU221	-0.0016(4)	0.0001(3)
OdmU331	0.0004(3)	0.0008(3)
OdmU121	-0.0008(3)	-0.0001(3)
OdmU131	-0.0003(3)	-0.0008(3)
OdmU231	-0.0016(3)	-0.0006(3)
OdmU112	-0.0005(6)	0.0008(6)
OdmU222	0.0027(6)	-0.0002(6)
OdmU332	0.0006(6)	-0.0012(6)
OdmU122	0.0000(5)	0.0002(5)
OdmU132	0.0000(5)	0.0003(5)
OdmU232	-0.0010(5)	-0.0001(5)

XII_91413b

Chemical data

Mineral Name: andesine [ Help ]

Formula analytical: An49 Ab51 [ Help ]

Structural Formula Sum: Ca0.49 Na0.51 Si2.51 Al1.49 O8 [ Help ]

Formula weight: 270.06 Da [ Help ]

Compound Source: Stirling Hill, Broken Hill, New South Wales [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,-x3,-x4
3	x1+1/2,x2+1/2,x3,x4+1/2
4	-x1+1/2,-x2+1/2,-x3,-x4+1/2
5	x1,x2,x3+1/2,x4+1/2
6	-x1,-x2,-x3+1/2,-x4+1/2
7	x1+1/2,x2+1/2,x3+1/2,x4
8	-x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.1571(2) Å [ Help ]

b: 12.84730(10) Å [ Help ]

c: 14.2116(2) Å [ Help ]

α: 93.6714(8) ° [ Help ]

β: 116.2516(10) ° [ Help ]

γ: 89.913(2) ° [ Help ]

Volume: 1332.38(4) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.06648(7)	0.05366(7)	-0.22840(7)

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 1.243 mm^-1 [ Help ]

Refinement details

Total nb. of reflections: 10110 [ Help ]

Nb. of observed reflections: 6022 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0297 [ Help ]

wR(obs): 0.0940 [ Help ]

R(all): 0.0459 [ Help ]

wR(all): 0.0986 [ Help ]

S(all): 1.32 [ Help ]

S(obs): 1.66 [ Help ]

Nb. of reflections: 10110 [ Help ]

Nb. of parameters: 640 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 251 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.0016I²) [ Help ]

Δ/σ(max): 0.0445 [ Help ]

Δ/σ(mean): 0.0026 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
M1na	Na	0.26694(12)	-0.0131(3)	0.0809(2)	Uani	0.0264(5)	8	0.51	d	.	.	.
M1ca	Ca	0.26694(12)	-0.0131(3)	0.0809(2)	Uani	0.0264(5)	8	0.124(5)	d	.	.	.
M2ca	Ca	0.27129(11)	0.02957(7)	0.04822(7)	Uani	0.0183(3)	8	0.366(5)	d	.	.	.
T1osi	Si	0.49368(3)	0.336221(17)	-0.106816(17)	Uani	0.00789(8)	8	0.4162	d	.	.	.
T1msi	Si	0.50304(3)	0.317329(16)	0.115940(16)	Uani	0.00785(8)	8	0.7033	d	.	.	.
T2osi	Si	0.68538(3)	0.108696(16)	0.157902(17)	Uani	0.00779(8)	8	0.7199	d	.	.	.
T2msi	Si	0.18069(3)	0.379129(16)	0.178618(17)	Uani	0.00758(8)	8	0.6707	d	.	.	.
T1oal	Al	0.49368(3)	0.336221(17)	-0.106816(17)	Uani	0.00789(8)	8	0.5838	d	.	.	.
T1mal	Al	0.50304(3)	0.317329(16)	0.115940(16)	Uani	0.00785(8)	8	0.2967	d	.	.	.
T2oal	Al	0.68538(3)	0.108696(16)	0.157902(17)	Uani	0.00779(8)	8	0.2801	d	.	.	.
T2mal	Al	0.18069(3)	0.379129(16)	0.178618(17)	Uani	0.00758(8)	8	0.3293	d	.	.	.
Odm	O	0.68988(9)	0.36687(5)	0.21624(5)	Uani	0.0165(2)	8	1	d	.	.	.
Oa2	O	0.58030(8)	-0.00760(4)	0.13875(4)	Uani	0.0106(2)	8	1	d	.	.	.
Odo	O	0.30090(8)	0.39270(5)	0.30826(5)	Uani	0.0136(2)	8	1	d	.	.	.
Oa1	O	0.49744(9)	0.37119(5)	0.01133(5)	Uani	0.0159(2)	8	1	d	.	.	.
Obm	O	0.31610(9)	0.35230(5)	0.12272(6)	Uani	0.0194(2)	8	1	d	.	.	.
Obo	O	0.81212(8)	0.10411(5)	0.09412(5)	Uani	0.0144(2)	8	1	d	.	.	.
Ocm	O	0.51468(8)	0.18853(5)	0.10704(5)	Uani	0.0151(2)	8	1	d	.	.	.
Oco	O	0.48741(8)	0.20847(5)	-0.13993(5)	Uani	0.0140(2)	8	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
M1na	Na	0.0061(3)	0.0488(9)	0.0197(8)	-0.0049(3)	0.0045(3)	-0.0218(6)
M1ca	Ca	0.0061(3)	0.0488(9)	0.0197(8)	-0.0049(3)	0.0045(3)	-0.0218(6)
M2ca	Ca	0.0110(3)	0.0249(6)	0.0144(4)	0.0043(3)	0.0024(2)	-0.0068(3)
T1osi	Si	0.00773(11)	0.00970(11)	0.00644(11)	-0.00257(8)	0.00326(9)	0.00093(8)
T1msi	Si	0.00799(11)	0.00992(11)	0.00567(11)	0.00155(8)	0.00306(8)	0.00055(8)
T2osi	Si	0.00738(11)	0.00711(10)	0.00843(12)	-0.00087(8)	0.00316(9)	0.00007(8)
T2msi	Si	0.00710(11)	0.00785(10)	0.00769(12)	-0.00078(8)	0.00310(9)	0.00115(8)
T1oal	Al	0.00773(11)	0.00970(11)	0.00644(11)	-0.00257(8)	0.00326(9)	0.00093(8)
T1mal	Al	0.00799(11)	0.00992(11)	0.00567(11)	0.00155(8)	0.00306(8)	0.00055(8)
T2oal	Al	0.00738(11)	0.00711(10)	0.00843(12)	-0.00087(8)	0.00316(9)	0.00007(8)
T2mal	Al	0.00710(11)	0.00785(10)	0.00769(12)	-0.00078(8)	0.00310(9)	0.00115(8)
Odm	O	0.0135(3)	0.0156(3)	0.0131(3)	0.0000(2)	-0.0003(2)	-0.0020(2)
Oa2	O	0.0111(3)	0.0103(3)	0.0103(3)	-0.0013(2)	0.0044(2)	0.0021(2)
Odo	O	0.0133(3)	0.0137(3)	0.0098(3)	-0.0019(2)	0.0014(2)	0.0013(2)
Oa1	O	0.0220(3)	0.0191(3)	0.0091(3)	0.0000(2)	0.0090(2)	0.0021(2)
Obm	O	0.0154(3)	0.0189(3)	0.0278(3)	-0.0006(2)	0.0136(3)	-0.0031(2)
Obo	O	0.0148(3)	0.0128(3)	0.0180(3)	-0.0024(2)	0.0096(2)	-0.0008(2)
Ocm	O	0.0133(3)	0.0163(3)	0.0120(3)	0.0037(2)	0.0026(2)	-0.0019(2)
Oco	O	0.0137(3)	0.0158(3)	0.0126(3)	-0.0036(2)	0.0058(2)	0.0008(2)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_1
1	1
2	2

Table: (Show/hide table) [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label	_jana_atom_site_occ_Fourier_absolute
M1na	0.51
M1ca	0.124(5)
M2ca	0.366(5)
T1osi	0.4162
T1msi	0.7033
T2osi	0.7199
T2msi	0.6707
T1oal	0.5838
T1mal	0.2967
T2oal	0.2801
T2mal	0.3293

Definition of the occupation Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Wave vector code
M1nao1	M1na	1
M1nao2	M1na	2
M1cao1	M1ca	1
M1cao2	M1ca	2
M2cao1	M2ca	1
M2cao2	M2ca	2
T1osio1	T1osi	1
T1osio2	T1osi	2
T1msio1	T1msi	1
T1msio2	T1msi	2
T2osio1	T2osi	1
T2osio2	T2osi	2
T2msio1	T2msi	1
T2msio2	T2msi	2
T1oalo1	T1oal	1
T1oalo2	T1oal	2
T1malo1	T1mal	1
T1malo2	T1mal	2
T2oalo1	T2oal	1
T2oalo2	T2oal	2
T2malo1	T2mal	1
T2malo2	T2mal	2

Occupation Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1nao1	-0.0416(17)	0.014(2)
M1nao2	-0.088(2)	0.029(2)
M1cao1	-0.057(3)	0.085(8)
M1cao2	-0.007(5)	-0.009(4)
M2cao1	0.104(4)	-0.092(8)
M2cao2	0.096(6)	-0.008(4)
T1osio1	0.3605	-0.0151
T1osio2	0.0413	-0.0287
T1msio1	-0.2866	0.1673
T1msio2	-0.0253	0.0669
T2osio1	0.258	-0.0195
T2osio2	-0.0444	0.005
T2msio1	0.3311	0.0442
T2msio2	-0.0767	-0.0216
T1oalo1	-0.3605	0.0151
T1oalo2	-0.0413	0.0287
T1malo1	0.2866	-0.1673
T1malo2	0.0253	-0.0669
T2oalo1	-0.258	0.0195
T2oalo2	0.0444	-0.005
T2malo1	-0.3311	-0.0442
T2malo2	0.0767	0.0216

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
M1nax1	M1na	x	1
M1nay1	M1na	y	1
M1naz1	M1na	z	1
M1nax2	M1na	x	2
M1nay2	M1na	y	2
M1naz2	M1na	z	2
M1cax1	M1ca	x	1
M1cay1	M1ca	y	1
M1caz1	M1ca	z	1
M1cax2	M1ca	x	2
M1cay2	M1ca	y	2
M1caz2	M1ca	z	2
M2cax1	M2ca	x	1
M2cay1	M2ca	y	1
M2caz1	M2ca	z	1
M2cax2	M2ca	x	2
M2cay2	M2ca	y	2
M2caz2	M2ca	z	2
T1osix1	T1osi	x	1
T1osiy1	T1osi	y	1
T1osiz1	T1osi	z	1
T1osix2	T1osi	x	2
T1osiy2	T1osi	y	2
T1osiz2	T1osi	z	2
T1msix1	T1msi	x	1
T1msiy1	T1msi	y	1
T1msiz1	T1msi	z	1
T1msix2	T1msi	x	2
T1msiy2	T1msi	y	2
T1msiz2	T1msi	z	2
T2osix1	T2osi	x	1
T2osiy1	T2osi	y	1
T2osiz1	T2osi	z	1
T2osix2	T2osi	x	2
T2osiy2	T2osi	y	2
T2osiz2	T2osi	z	2
T2msix1	T2msi	x	1
T2msiy1	T2msi	y	1
T2msiz1	T2msi	z	1
T2msix2	T2msi	x	2
T2msiy2	T2msi	y	2
T2msiz2	T2msi	z	2
T1oalx1	T1oal	x	1
T1oaly1	T1oal	y	1
T1oalz1	T1oal	z	1
T1oalx2	T1oal	x	2
T1oaly2	T1oal	y	2
T1oalz2	T1oal	z	2
T1malx1	T1mal	x	1
T1maly1	T1mal	y	1
T1malz1	T1mal	z	1
T1malx2	T1mal	x	2
T1maly2	T1mal	y	2
T1malz2	T1mal	z	2
T2oalx1	T2oal	x	1
T2oaly1	T2oal	y	1
T2oalz1	T2oal	z	1
T2oalx2	T2oal	x	2
T2oaly2	T2oal	y	2
T2oalz2	T2oal	z	2
T2malx1	T2mal	x	1
T2maly1	T2mal	y	1
T2malz1	T2mal	z	1
T2malx2	T2mal	x	2
T2maly2	T2mal	y	2
T2malz2	T2mal	z	2
Odmx1	Odm	x	1
Odmy1	Odm	y	1
Odmz1	Odm	z	1
Odmx2	Odm	x	2
Odmy2	Odm	y	2
Odmz2	Odm	z	2
Oa2x1	Oa2	x	1
Oa2y1	Oa2	y	1
Oa2z1	Oa2	z	1
Oa2x2	Oa2	x	2
Oa2y2	Oa2	y	2
Oa2z2	Oa2	z	2
Odox1	Odo	x	1
Odoy1	Odo	y	1
Odoz1	Odo	z	1
Odox2	Odo	x	2
Odoy2	Odo	y	2
Odoz2	Odo	z	2
Oa1x1	Oa1	x	1
Oa1y1	Oa1	y	1
Oa1z1	Oa1	z	1
Oa1x2	Oa1	x	2
Oa1y2	Oa1	y	2
Oa1z2	Oa1	z	2
Obmx1	Obm	x	1
Obmy1	Obm	y	1
Obmz1	Obm	z	1
Obmx2	Obm	x	2
Obmy2	Obm	y	2
Obmz2	Obm	z	2
Obox1	Obo	x	1
Oboy1	Obo	y	1
Oboz1	Obo	z	1
Obox2	Obo	x	2
Oboy2	Obo	y	2
Oboz2	Obo	z	2
Ocmx1	Ocm	x	1
Ocmy1	Ocm	y	1
Ocmz1	Ocm	z	1
Ocmx2	Ocm	x	2
Ocmy2	Ocm	y	2
Ocmz2	Ocm	z	2
Ocox1	Oco	x	1
Ocoy1	Oco	y	1
Ocoz1	Oco	z	1
Ocox2	Oco	x	2
Ocoy2	Oco	y	2
Ocoz2	Oco	z	2

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1nax1	-0.00240(11)	0.00155(18)
M1nay1	0.0048(3)	-0.0248(4)
M1naz1	-0.00441(18)	0.0092(4)
M1nax2	-0.00097(13)	-0.00242(12)
M1nay2	-0.0051(3)	-0.0002(2)
M1naz2	0.0026(2)	-0.00051(17)
M1cax1	-0.00240(11)	0.00155(18)
M1cay1	0.0048(3)	-0.0248(4)
M1caz1	-0.00441(18)	0.0092(4)
M1cax2	-0.00097(13)	-0.00242(12)
M1cay2	-0.0051(3)	-0.0002(2)
M1caz2	0.0026(2)	-0.00051(17)
M2cax1	-0.00397(8)	0.00057(17)
M2cay1	-0.00199(6)	-0.00377(11)
M2caz1	0.00072(7)	-0.00069(12)
M2cax2	0.00079(15)	-0.00090(12)
M2cay2	0.00262(11)	-0.00031(8)
M2caz2	-0.00100(10)	-0.00020(8)
T1osix1	-0.00197(3)	-0.00501(3)
T1osiy1	0.001457(18)	0.008245(19)
T1osiz1	0.002558(17)	0.001049(17)
T1osix2	0.00015(4)	-0.00189(4)
T1osiy2	0.00087(2)	0.00031(2)
T1osiz2	-0.00039(2)	-0.00084(2)
T1msix1	-0.00186(3)	0.00580(3)
T1msiy1	-0.000682(17)	0.007693(18)
T1msiz1	0.002374(17)	-0.000922(17)
T1msix2	0.00002(4)	-0.00125(4)
T1msiy2	0.00004(2)	-0.00016(2)
T1msiz2	-0.00034(2)	-0.00035(2)
T2osix1	-0.00391(3)	0.00202(3)
T2osiy1	-0.002161(17)	0.004995(17)
T2osiz1	0.000664(17)	-0.001496(17)
T2osix2	-0.00054(4)	-0.00143(4)
T2osiy2	-0.00002(2)	0.00017(2)
T2osiz2	0.00043(2)	-0.00088(2)
T2msix1	-0.00177(3)	0.00377(3)
T2msiy1	0.001969(17)	-0.006037(17)
T2msiz1	0.001884(17)	-0.000097(17)
T2msix2	-0.00083(4)	-0.00144(4)
T2msiy2	-0.00041(2)	0.00025(2)
T2msiz2	0.00011(2)	-0.00036(2)
T1oalx1	-0.00197(3)	-0.00501(3)
T1oaly1	0.001457(18)	0.008245(19)
T1oalz1	0.002558(17)	0.001049(17)
T1oalx2	0.00015(4)	-0.00189(4)
T1oaly2	0.00087(2)	0.00031(2)
T1oalz2	-0.00039(2)	-0.00084(2)
T1malx1	-0.00186(3)	0.00580(3)
T1maly1	-0.000682(17)	0.007693(18)
T1malz1	0.002374(17)	-0.000922(17)
T1malx2	0.00002(4)	-0.00125(4)
T1maly2	0.00004(2)	-0.00016(2)
T1malz2	-0.00034(2)	-0.00035(2)
T2oalx1	-0.00391(3)	0.00202(3)
T2oaly1	-0.002161(17)	0.004995(17)
T2oalz1	0.000664(17)	-0.001496(17)
T2oalx2	-0.00054(4)	-0.00143(4)
T2oaly2	-0.00002(2)	0.00017(2)
T2oalz2	0.00043(2)	-0.00088(2)
T2malx1	-0.00177(3)	0.00377(3)
T2maly1	0.001969(17)	-0.006037(17)
T2malz1	0.001884(17)	-0.000097(17)
T2malx2	-0.00083(4)	-0.00144(4)
T2maly2	-0.00041(2)	0.00025(2)
T2malz2	0.00011(2)	-0.00036(2)
Odmx1	0.00631(8)	0.00122(8)
Odmy1	0.00150(5)	0.00769(5)
Odmz1	0.00191(4)	-0.00109(4)
Odmx2	0.00030(9)	-0.00114(9)
Odmy2	-0.00045(5)	-0.00045(5)
Odmz2	-0.00036(6)	-0.00141(6)
Oa2x1	-0.00255(7)	-0.00363(7)
Oa2y1	0.00073(4)	0.00691(4)
Oa2z1	0.00013(4)	0.00013(4)
Oa2x2	-0.00230(9)	-0.00143(9)
Oa2y2	-0.00021(5)	0.00033(5)
Oa2z2	-0.00006(5)	-0.00138(5)
Odox1	-0.00658(7)	0.00431(7)
Odoy1	0.00140(4)	-0.00865(5)
Odoz1	-0.00142(4)	-0.00012(4)
Odox2	-0.00051(9)	-0.00315(9)
Odoy2	0.00024(5)	0.00066(5)
Odoz2	0.00102(5)	-0.00023(6)
Oa1x1	-0.00681(8)	-0.00206(8)
Oa1y1	-0.00088(5)	0.01214(5)
Oa1z1	-0.00113(4)	0.00142(4)
Oa1x2	0.00146(10)	-0.00202(9)
Oa1y2	0.00103(5)	-0.00070(5)
Oa1z2	-0.00035(5)	-0.00026(6)
Obmx1	-0.00190(8)	0.00853(8)
Obmy1	-0.00111(5)	-0.00111(5)
Obmz1	0.00713(5)	0.00307(5)
Obmx2	-0.00043(9)	0.00146(10)
Obmy2	0.00115(5)	-0.00056(5)
Obmz2	-0.00101(6)	0.00125(6)
Obox1	-0.00659(8)	0.00391(8)
Oboy1	-0.00096(4)	-0.00544(4)
Oboz1	0.00256(4)	0.00015(4)
Obox2	0.00085(9)	-0.00265(9)
Oboy2	-0.00144(5)	0.00124(5)
Oboz2	0.00041(6)	-0.00162(6)
Ocmx1	0.00008(8)	0.01149(8)
Ocmy1	-0.00367(5)	0.01039(5)
Ocmz1	0.00232(4)	-0.00471(5)
Ocmx2	-0.00218(9)	-0.00209(9)
Ocmy2	-0.00041(5)	0.00044(5)
Ocmz2	-0.00093(6)	-0.00020(6)
Ocox1	0.00168(7)	-0.00921(8)
Ocoy1	0.00527(5)	0.00844(5)
Ocoz1	0.00365(4)	0.00140(4)
Ocox2	0.00092(9)	-0.00170(9)
Ocoy2	0.00166(5)	0.00011(5)
Ocoz2	-0.00003(6)	-0.00133(6)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
M1naU111	M1na	U11	1
M1naU221	M1na	U22	1
M1naU331	M1na	U33	1
M1naU121	M1na	U12	1
M1naU131	M1na	U13	1
M1naU231	M1na	U23	1
M1naU112	M1na	U11	2
M1naU222	M1na	U22	2
M1naU332	M1na	U33	2
M1naU122	M1na	U12	2
M1naU132	M1na	U13	2
M1naU232	M1na	U23	2
M1caU111	M1ca	U11	1
M1caU221	M1ca	U22	1
M1caU331	M1ca	U33	1
M1caU121	M1ca	U12	1
M1caU131	M1ca	U13	1
M1caU231	M1ca	U23	1
M1caU112	M1ca	U11	2
M1caU222	M1ca	U22	2
M1caU332	M1ca	U33	2
M1caU122	M1ca	U12	2
M1caU132	M1ca	U13	2
M1caU232	M1ca	U23	2
M2caU111	M2ca	U11	1
M2caU221	M2ca	U22	1
M2caU331	M2ca	U33	1
M2caU121	M2ca	U12	1
M2caU131	M2ca	U13	1
M2caU231	M2ca	U23	1
M2caU112	M2ca	U11	2
M2caU222	M2ca	U22	2
M2caU332	M2ca	U33	2
M2caU122	M2ca	U12	2
M2caU132	M2ca	U13	2
M2caU232	M2ca	U23	2
T1osiU111	T1osi	U11	1
T1osiU221	T1osi	U22	1
T1osiU331	T1osi	U33	1
T1osiU121	T1osi	U12	1
T1osiU131	T1osi	U13	1
T1osiU231	T1osi	U23	1
T1osiU112	T1osi	U11	2
T1osiU222	T1osi	U22	2
T1osiU332	T1osi	U33	2
T1osiU122	T1osi	U12	2
T1osiU132	T1osi	U13	2
T1osiU232	T1osi	U23	2
T1msiU111	T1msi	U11	1
T1msiU221	T1msi	U22	1
T1msiU331	T1msi	U33	1
T1msiU121	T1msi	U12	1
T1msiU131	T1msi	U13	1
T1msiU231	T1msi	U23	1
T1msiU112	T1msi	U11	2
T1msiU222	T1msi	U22	2
T1msiU332	T1msi	U33	2
T1msiU122	T1msi	U12	2
T1msiU132	T1msi	U13	2
T1msiU232	T1msi	U23	2
T2osiU111	T2osi	U11	1
T2osiU221	T2osi	U22	1
T2osiU331	T2osi	U33	1
T2osiU121	T2osi	U12	1
T2osiU131	T2osi	U13	1
T2osiU231	T2osi	U23	1
T2osiU112	T2osi	U11	2
T2osiU222	T2osi	U22	2
T2osiU332	T2osi	U33	2
T2osiU122	T2osi	U12	2
T2osiU132	T2osi	U13	2
T2osiU232	T2osi	U23	2
T2msiU111	T2msi	U11	1
T2msiU221	T2msi	U22	1
T2msiU331	T2msi	U33	1
T2msiU121	T2msi	U12	1
T2msiU131	T2msi	U13	1
T2msiU231	T2msi	U23	1
T2msiU112	T2msi	U11	2
T2msiU222	T2msi	U22	2
T2msiU332	T2msi	U33	2
T2msiU122	T2msi	U12	2
T2msiU132	T2msi	U13	2
T2msiU232	T2msi	U23	2
T1oalU111	T1oal	U11	1
T1oalU221	T1oal	U22	1
T1oalU331	T1oal	U33	1
T1oalU121	T1oal	U12	1
T1oalU131	T1oal	U13	1
T1oalU231	T1oal	U23	1
T1oalU112	T1oal	U11	2
T1oalU222	T1oal	U22	2
T1oalU332	T1oal	U33	2
T1oalU122	T1oal	U12	2
T1oalU132	T1oal	U13	2
T1oalU232	T1oal	U23	2
T1malU111	T1mal	U11	1
T1malU221	T1mal	U22	1
T1malU331	T1mal	U33	1
T1malU121	T1mal	U12	1
T1malU131	T1mal	U13	1
T1malU231	T1mal	U23	1
T1malU112	T1mal	U11	2
T1malU222	T1mal	U22	2
T1malU332	T1mal	U33	2
T1malU122	T1mal	U12	2
T1malU132	T1mal	U13	2
T1malU232	T1mal	U23	2
T2oalU111	T2oal	U11	1
T2oalU221	T2oal	U22	1
T2oalU331	T2oal	U33	1
T2oalU121	T2oal	U12	1
T2oalU131	T2oal	U13	1
T2oalU231	T2oal	U23	1
T2oalU112	T2oal	U11	2
T2oalU222	T2oal	U22	2
T2oalU332	T2oal	U33	2
T2oalU122	T2oal	U12	2
T2oalU132	T2oal	U13	2
T2oalU232	T2oal	U23	2
T2malU111	T2mal	U11	1
T2malU221	T2mal	U22	1
T2malU331	T2mal	U33	1
T2malU121	T2mal	U12	1
T2malU131	T2mal	U13	1
T2malU231	T2mal	U23	1
T2malU112	T2mal	U11	2
T2malU222	T2mal	U22	2
T2malU332	T2mal	U33	2
T2malU122	T2mal	U12	2
T2malU132	T2mal	U13	2
T2malU232	T2mal	U23	2
OdmU111	Odm	U11	1
OdmU221	Odm	U22	1
OdmU331	Odm	U33	1
OdmU121	Odm	U12	1
OdmU131	Odm	U13	1
OdmU231	Odm	U23	1
OdmU112	Odm	U11	2
OdmU222	Odm	U22	2
OdmU332	Odm	U33	2
OdmU122	Odm	U12	2
OdmU132	Odm	U13	2
OdmU232	Odm	U23	2
Oa2U111	Oa2	U11	1
Oa2U221	Oa2	U22	1
Oa2U331	Oa2	U33	1
Oa2U121	Oa2	U12	1
Oa2U131	Oa2	U13	1
Oa2U231	Oa2	U23	1
Oa2U112	Oa2	U11	2
Oa2U222	Oa2	U22	2
Oa2U332	Oa2	U33	2
Oa2U122	Oa2	U12	2
Oa2U132	Oa2	U13	2
Oa2U232	Oa2	U23	2
OdoU111	Odo	U11	1
OdoU221	Odo	U22	1
OdoU331	Odo	U33	1
OdoU121	Odo	U12	1
OdoU131	Odo	U13	1
OdoU231	Odo	U23	1
OdoU112	Odo	U11	2
OdoU222	Odo	U22	2
OdoU332	Odo	U33	2
OdoU122	Odo	U12	2
OdoU132	Odo	U13	2
OdoU232	Odo	U23	2
Oa1U111	Oa1	U11	1
Oa1U221	Oa1	U22	1
Oa1U331	Oa1	U33	1
Oa1U121	Oa1	U12	1
Oa1U131	Oa1	U13	1
Oa1U231	Oa1	U23	1
Oa1U112	Oa1	U11	2
Oa1U222	Oa1	U22	2
Oa1U332	Oa1	U33	2
Oa1U122	Oa1	U12	2
Oa1U132	Oa1	U13	2
Oa1U232	Oa1	U23	2
ObmU111	Obm	U11	1
ObmU221	Obm	U22	1
ObmU331	Obm	U33	1
ObmU121	Obm	U12	1
ObmU131	Obm	U13	1
ObmU231	Obm	U23	1
ObmU112	Obm	U11	2
ObmU222	Obm	U22	2
ObmU332	Obm	U33	2
ObmU122	Obm	U12	2
ObmU132	Obm	U13	2
ObmU232	Obm	U23	2
OboU111	Obo	U11	1
OboU221	Obo	U22	1
OboU331	Obo	U33	1
OboU121	Obo	U12	1
OboU131	Obo	U13	1
OboU231	Obo	U23	1
OboU112	Obo	U11	2
OboU222	Obo	U22	2
OboU332	Obo	U33	2
OboU122	Obo	U12	2
OboU132	Obo	U13	2
OboU232	Obo	U23	2
OcmU111	Ocm	U11	1
OcmU221	Ocm	U22	1
OcmU331	Ocm	U33	1
OcmU121	Ocm	U12	1
OcmU131	Ocm	U13	1
OcmU231	Ocm	U23	1
OcmU112	Ocm	U11	2
OcmU222	Ocm	U22	2
OcmU332	Ocm	U33	2
OcmU122	Ocm	U12	2
OcmU132	Ocm	U13	2
OcmU232	Ocm	U23	2
OcoU111	Oco	U11	1
OcoU221	Oco	U22	1
OcoU331	Oco	U33	1
OcoU121	Oco	U12	1
OcoU131	Oco	U13	1
OcoU231	Oco	U23	1
OcoU112	Oco	U11	2
OcoU222	Oco	U22	2
OcoU332	Oco	U33	2
OcoU122	Oco	U12	2
OcoU132	Oco	U13	2
OcoU232	Oco	U23	2

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
M1naU111	-0.0017(3)	0.0011(4)
M1naU221	0.0026(13)	-0.0258(14)
M1naU331	-0.0007(7)	-0.0080(12)
M1naU121	0.0023(4)	-0.0046(5)
M1naU131	-0.0015(3)	0.0027(4)
M1naU231	0.0004(8)	0.0133(10)
M1naU112	-0.0001(4)	0.0001(4)
M1naU222	0.0025(11)	0.0035(12)
M1naU332	-0.0031(9)	0.0010(8)
M1naU122	-0.0044(4)	-0.0023(4)
M1naU132	0.0017(4)	0.0004(4)
M1naU232	0.0033(8)	-0.0026(8)
M1caU111	-0.0017(3)	0.0011(4)
M1caU221	0.0026(13)	-0.0258(14)
M1caU331	-0.0007(7)	-0.0080(12)
M1caU121	0.0023(4)	-0.0046(5)
M1caU131	-0.0015(3)	0.0027(4)
M1caU231	0.0004(8)	0.0133(10)
M1caU112	-0.0001(4)	0.0001(4)
M1caU222	0.0025(11)	0.0035(12)
M1caU332	-0.0031(9)	0.0010(8)
M1caU122	-0.0044(4)	-0.0023(4)
M1caU132	0.0017(4)	0.0004(4)
M1caU232	0.0033(8)	-0.0026(8)
M2caU111	0.0001(2)	0.0019(4)
M2caU221	-0.0031(4)	0.0206(8)
M2caU331	-0.0029(3)	0.0066(5)
M2caU121	-0.0008(2)	0.0047(3)
M2caU131	0.0012(2)	-0.0015(3)
M2caU231	0.0032(2)	-0.0078(5)
M2caU112	-0.0039(4)	-0.0004(4)
M2caU222	-0.0092(7)	-0.0022(5)
M2caU332	-0.0038(5)	-0.0016(5)
M2caU122	-0.0021(3)	-0.0005(3)
M2caU132	-0.0008(4)	0.0009(3)
M2caU232	0.0032(4)	0.0029(4)
T1osiU111	-0.00005(10)	-0.00001(10)
T1osiU221	0.00061(11)	-0.00089(11)
T1osiU331	-0.00104(10)	0.00014(10)
T1osiU121	-0.00087(8)	0.00026(8)
T1osiU131	-0.00010(9)	0.00000(9)
T1osiU231	-0.00063(8)	-0.00010(8)
T1osiU112	0.00014(16)	-0.00017(16)
T1osiU222	0.00162(15)	-0.00014(15)
T1osiU332	0.00018(16)	-0.00001(16)
T1osiU122	-0.00066(12)	0.00027(12)
T1osiU132	-0.00011(13)	0.00007(14)
T1osiU232	0.00017(13)	0.00023(13)
T1msiU111	-0.00002(10)	0.00008(10)
T1msiU221	-0.00051(11)	0.00133(10)
T1msiU331	0.00025(10)	0.00016(10)
T1msiU121	-0.00042(8)	0.00002(8)
T1msiU131	0.00024(9)	0.00029(9)
T1msiU231	-0.00016(8)	0.00016(8)
T1msiU112	0.00028(15)	0.00029(16)
T1msiU222	0.00131(15)	-0.00027(15)
T1msiU332	-0.00014(15)	-0.00045(15)
T1msiU122	0.00051(12)	-0.00005(12)
T1msiU132	-0.00009(13)	0.00008(13)
T1msiU232	-0.00055(12)	-0.00001(12)
T2osiU111	0.00001(10)	-0.00037(10)
T2osiU221	-0.00004(10)	0.00048(10)
T2osiU331	0.00103(10)	-0.00028(10)
T2osiU121	-0.00017(8)	-0.00032(8)
T2osiU131	-0.00004(9)	0.00006(8)
T2osiU231	-0.00087(8)	-0.00033(8)
T2osiU112	0.00003(15)	-0.00004(15)
T2osiU222	0.00036(14)	0.00004(14)
T2osiU332	0.00080(16)	0.00028(16)
T2osiU122	-0.00006(12)	0.00001(12)
T2osiU132	0.00014(13)	0.00033(13)
T2osiU232	-0.00056(12)	0.00008(12)
T2msiU111	0.00022(10)	0.00007(10)
T2msiU221	-0.00089(10)	-0.00054(10)
T2msiU331	0.00018(10)	0.00025(10)
T2msiU121	0.00060(8)	0.00014(8)
T2msiU131	-0.00004(9)	0.00024(8)
T2msiU231	-0.00006(8)	0.00027(8)
T2msiU112	0.00007(15)	0.00010(16)
T2msiU222	0.00077(14)	-0.00022(14)
T2msiU332	-0.00009(16)	-0.00010(16)
T2msiU122	-0.00016(12)	0.00007(11)
T2msiU132	-0.00021(13)	0.00016(13)
T2msiU232	0.00008(12)	-0.00019(12)
T1oalU111	-0.00005(10)	-0.00001(10)
T1oalU221	0.00061(11)	-0.00089(11)
T1oalU331	-0.00104(10)	0.00014(10)
T1oalU121	-0.00087(8)	0.00026(8)
T1oalU131	-0.00010(9)	0.00000(9)
T1oalU231	-0.00063(8)	-0.00010(8)
T1oalU112	0.00014(16)	-0.00017(16)
T1oalU222	0.00162(15)	-0.00014(15)
T1oalU332	0.00018(16)	-0.00001(16)
T1oalU122	-0.00066(12)	0.00027(12)
T1oalU132	-0.00011(13)	0.00007(14)
T1oalU232	0.00017(13)	0.00023(13)
T1malU111	-0.00002(10)	0.00008(10)
T1malU221	-0.00051(11)	0.00133(10)
T1malU331	0.00025(10)	0.00016(10)
T1malU121	-0.00042(8)	0.00002(8)
T1malU131	0.00024(9)	0.00029(9)
T1malU231	-0.00016(8)	0.00016(8)
T1malU112	0.00028(15)	0.00029(16)
T1malU222	0.00131(15)	-0.00027(15)
T1malU332	-0.00014(15)	-0.00045(15)
T1malU122	0.00051(12)	-0.00005(12)
T1malU132	-0.00009(13)	0.00008(13)
T1malU232	-0.00055(12)	-0.00001(12)
T2oalU111	0.00001(10)	-0.00037(10)
T2oalU221	-0.00004(10)	0.00048(10)
T2oalU331	0.00103(10)	-0.00028(10)
T2oalU121	-0.00017(8)	-0.00032(8)
T2oalU131	-0.00004(9)	0.00006(8)
T2oalU231	-0.00087(8)	-0.00033(8)
T2oalU112	0.00003(15)	-0.00004(15)
T2oalU222	0.00036(14)	0.00004(14)
T2oalU332	0.00080(16)	0.00028(16)
T2oalU122	-0.00006(12)	0.00001(12)
T2oalU132	0.00014(13)	0.00033(13)
T2oalU232	-0.00056(12)	0.00008(12)
T2malU111	0.00022(10)	0.00007(10)
T2malU221	-0.00089(10)	-0.00054(10)
T2malU331	0.00018(10)	0.00025(10)
T2malU121	0.00060(8)	0.00014(8)
T2malU131	-0.00004(9)	0.00024(8)
T2malU231	-0.00006(8)	0.00027(8)
T2malU112	0.00007(15)	0.00010(16)
T2malU222	0.00077(14)	-0.00022(14)
T2malU332	-0.00009(16)	-0.00010(16)
T2malU122	-0.00016(12)	0.00007(11)
T2malU132	-0.00021(13)	0.00016(13)
T2malU232	0.00008(12)	-0.00019(12)
OdmU111	-0.0001(3)	0.0022(3)
OdmU221	-0.0012(3)	0.0000(3)
OdmU331	-0.0002(3)	0.0004(3)
OdmU121	-0.0004(2)	0.0000(2)
OdmU131	-0.0007(2)	-0.0012(2)
OdmU231	-0.0015(2)	-0.0009(2)
OdmU112	-0.0003(4)	0.0010(4)
OdmU222	0.0018(4)	0.0001(4)
OdmU332	0.0009(4)	-0.0011(4)
OdmU122	0.0001(3)	0.0001(3)
OdmU132	-0.0005(4)	0.0003(4)
OdmU232	-0.0008(3)	0.0002(3)
Oa2U111	-0.0001(3)	-0.0017(3)
Oa2U221	0.0001(3)	0.0012(3)
Oa2U331	0.0001(3)	0.0002(3)
Oa2U121	-0.0022(2)	-0.0003(2)
Oa2U131	0.0001(2)	-0.0005(2)
Oa2U231	-0.0019(2)	0.0003(2)
Oa2U112	0.0007(4)	-0.0001(4)
Oa2U222	0.0004(4)	0.0004(4)
Oa2U332	0.0003(4)	-0.0008(4)
Oa2U122	0.0008(3)	0.0004(3)
Oa2U132	0.0006(3)	-0.0005(3)
Oa2U232	0.0002(3)	-0.0001(3)
OdoU111	-0.0004(3)	-0.0001(3)
OdoU221	-0.0013(3)	0.0008(3)
OdoU331	-0.0002(3)	0.0002(3)
OdoU121	0.0014(2)	-0.0010(2)
OdoU131	-0.0009(2)	0.0002(2)
OdoU231	-0.0002(2)	0.0008(2)
OdoU112	0.0004(4)	-0.0014(4)
OdoU222	0.0013(4)	-0.0013(4)
OdoU332	0.0001(4)	0.0000(4)
OdoU122	-0.0005(3)	0.0006(3)
OdoU132	-0.0004(3)	0.0003(3)
OdoU232	-0.0003(3)	0.0000(3)
Oa1U111	-0.0030(3)	0.0046(3)
Oa1U221	-0.0026(3)	0.0015(3)
Oa1U331	0.0001(3)	0.0014(3)
Oa1U121	-0.0032(3)	-0.0006(3)
Oa1U131	-0.0005(3)	0.0013(3)
Oa1U231	-0.0019(2)	0.0005(2)
Oa1U112	0.0004(4)	-0.0003(5)
Oa1U222	0.0037(4)	-0.0005(4)
Oa1U332	-0.0008(4)	-0.0002(4)
Oa1U122	0.0005(3)	0.0002(3)
Oa1U132	-0.0006(4)	0.0002(4)
Oa1U232	0.0002(3)	-0.0003(3)
ObmU111	0.0023(3)	0.0019(3)
ObmU221	-0.0021(3)	0.0024(3)
ObmU331	0.0014(4)	0.0065(4)
ObmU121	-0.0008(2)	0.0016(2)
ObmU131	0.0023(3)	0.0048(3)
ObmU231	0.0006(3)	0.0008(3)
ObmU112	0.0001(4)	0.0001(4)
ObmU222	-0.0010(4)	-0.0018(4)
ObmU332	0.0028(5)	-0.0017(5)
ObmU122	0.0002(3)	0.0005(3)
ObmU132	0.0009(4)	0.0000(4)
ObmU232	-0.0013(4)	0.0022(4)
OboU111	0.0001(3)	0.0006(3)
OboU221	-0.0013(3)	-0.0004(3)
OboU331	0.0027(3)	0.0000(3)
OboU121	0.0021(2)	-0.0002(2)
OboU131	0.0012(3)	0.0009(3)
OboU231	0.0008(2)	0.0001(2)
OboU112	-0.0010(4)	0.0013(4)
OboU222	0.0006(4)	0.0003(4)
OboU332	0.0008(4)	0.0018(4)
OboU122	-0.0015(3)	-0.0001(3)
OboU132	-0.0003(4)	0.0018(4)
OboU232	-0.0012(3)	-0.0010(3)
OcmU111	-0.0032(3)	0.0014(3)
OcmU221	0.0026(3)	0.0022(3)
OcmU331	-0.0005(3)	-0.0001(3)
OcmU121	0.0005(2)	0.0017(2)
OcmU131	-0.0001(2)	-0.0003(2)
OcmU231	0.0006(2)	0.0004(2)
OcmU112	0.0014(4)	0.0009(4)
OcmU222	0.0008(4)	0.0004(4)
OcmU332	0.0009(4)	-0.0009(4)
OcmU122	0.0018(3)	0.0010(3)
OcmU132	-0.0008(3)	0.0001(3)
OcmU232	-0.0011(3)	0.0009(3)
OcoU111	0.0013(3)	0.0002(3)
OcoU221	0.0018(3)	-0.0020(3)
OcoU331	0.0004(3)	-0.0007(3)
OcoU121	0.0005(2)	0.0011(2)
OcoU131	0.0014(2)	-0.0009(2)
OcoU231	0.0000(2)	0.0002(2)
OcoU112	0.0000(4)	0.0003(4)
OcoU222	0.0004(4)	0.0009(4)
OcoU332	-0.0006(4)	0.0000(4)
OcoU122	-0.0015(3)	0.0008(3)
OcoU132	-0.0007(3)	0.0000(3)
OcoU232	-0.0012(3)	0.0011(3)