B-IncStrDB

Superspace-symmetry determination and multidimensional refinement of the incommensurately modulated structure of natural fresnoite

Authors:

Bindi, Luca; Dusek, Michal; Petricek, Vaclav; Bonazzia, Paola

Journal:

Acta Crystallographica, Section B 62 1031-1037 (2006)

DOI:

https://doi.org/10.1107/S0108768106030059

B-IncStrDB ID: mgXl3Jl6cEH Entry date: 2022-01-27 Last revision: 2022-01-27

I

Chemical data

Structural Formula Sum: Ba2 O8 Si2 Ti1 [ Help ]

Formula weight: 506.7 Da [ Help ]

Crystallographic data and experimental details

Crystal system: tetragonal [ Help ]

Space group name (H-M): X4bm [ Help ]

Superspace group name: X4bm(αα0)(-αα0)0gg [ Help ]

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

Operation code	Operation in algebraic form
1	x1,x2,x3,x4,x5
2	-x2,x1,x3,-x5,x4
3	1/2-x1,1/2+x2,x3,1/2+x5,1/2+x4
4	-x1,-x2,x3,-x4,-x5
5	1/2-x2,1/2-x1,x3,1/2-x4,1/2+x5
6	x2,-x1,x3,x5,-x4
7	1/2+x1,1/2-x2,x3,1/2-x5,1/2-x4
8	1/2+x2,1/2+x1,x3,1/2+x4,1/2-x5
9	x1,x2,1/2+x3,1/2+x4,1/2+x5
10	-x2,x1,1/2+x3,1/2-x5,1/2+x4
11	1/2-x1,1/2+x2,1/2+x3,x5,x4
12	-x1,-x2,1/2+x3,1/2-x4,1/2-x5
13	1/2-x2,1/2-x1,1/2+x3,-x4,x5
14	x2,-x1,1/2+x3,1/2+x5,1/2-x4
15	1/2+x1,1/2-x2,1/2+x3,-x5,-x4
16	1/2+x2,1/2+x1,1/2+x3,x4,-x5

a: 8.5353 Å [ Help ]

b: 8.5353 Å [ Help ]

c: 10.4128 Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 758.5865 Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 20966 [ Help ]

θ(min) for cell determination: 3.16 ° [ Help ]

θ(max) for cell determination: 36.15 ° [ Help ]

Cell measurement temperature: 110 K [ Help ]

Modulation dimension: 2 [ Help ]

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

Wave vector id	q_x	q_y	q_z
1	0.3020(3)	0.3020(3)	0.00000
2	-0.3020(3)	0.3020(3)	0.00000

μ: 11.67 mm^-1 [ Help ]

Absorption correction type: gaussian [ Help ]

Absorption correction remarks: (Jana2000; Petricek, Dusek & Palatinus, 2000) [ Help ]

Minimum transmission factor: 0.314 [ Help ]

Maximum transmission factor: 0.520 [ Help ]

Refinement details

Total nb. of reflections: 3452 [ Help ]

Nb. of observed reflections: 2554 [ Help ]

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

Refinement based on: F [ Help ]

R(all): 0.0173 [ Help ]

R(obs): 0.0123 [ Help ]

wR(obs): 0.0173 [ Help ]

wR(all): 0.0179 [ Help ]

S(all): 0.94 [ Help ]

Nb. of reflections: 3452 [ Help ]

Nb. of parameters: 259 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0001F²) [ Help ]

Δ/σ(max): 0.0276 [ Help ]

Δ/σ(mean): 0.0030 [ Help ]

Δρ(max): 0.27 e_Å^-3 [ Help ]

Δρ(min): -0.32 e_Å^-3 [ Help ]

Extinction method: none [ Help ]

Absolute structure remarks: The absolute configuration was determined by the refinement of the twin fraction (Flack, 1983) of two domains related by the inversion center in the refinement program Jana2000 (Petricek and Dusek, 2000). [ Help ]

Flack parameter: 0.932(9) [ Help ]

Structural Information

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

Atom symbol	Atom site label	x	y	z	Uiso/equiv	ADP type	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Occupancy	Disordered cluster	Disordered group
Ba	Ba1	0.327017(7)	-0.827017(7)	0	0.00593(3)	Uani	d	.	1	.	.
Ti	Ti1	0	0	0.26787(5)	0.00429(13)	Uani	d	.	1	.	.
Si	Si1	0.12809(4)	-0.62809(4)	0.25638(7)	0.00478(9)	Uani	d	.	1	.	.
O	O1	0	-0.5	0.3150(2)	0.0108(4)	Uani	d	.	1	.	.
O	O2	0.12591(12)	-0.62591(12)	0.10297(15)	0.0063(3)	Uani	d	.	1	.	.
O	O3	0.29256(12)	-0.57809(10)	0.32144(11)	0.0109(2)	Uani	d	.	1	.	.
O	O4	0	0	0.1049(2)	0.0100(4)	Uani	d	.	1	.	.

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

Atom site label	U11	U22	U33	U12	U13	U23	Atom site symbol
Ba1	0.00617(5)	0.00617(5)	0.00544(7)	0.00286(3)	-0.00014(4)	0.00014(4)	Ba
Ti1	0.00301(13)	0.00301(13)	0.0068(3)	0	0	0	Ti
Si1	0.00484(12)	0.00484(12)	0.0047(2)	-0.00072(18)	0.00021(17)	-0.00021(17)	Si
O1	0.0112(5)	0.0112(5)	0.0099(9)	0.0053(6)	0	0	O
O2	0.0064(4)	0.0064(4)	0.0061(7)	-0.0001(5)	0.0008(4)	-0.0008(4)	O
O3	0.0073(4)	0.0139(4)	0.0115(5)	-0.0040(3)	-0.0012(4)	0.0034(3)	O
O4	0.0085(6)	0.0085(6)	0.0129(10)	0	0	0	O

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

Wave vector code	q_x	q_y
1	0.3020	0.3020
2	-0.3020	0.3020
3	0.0000	0.6040
4	-0.6040	0.0000

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

Modulation code	Atom site label	Displacement axis	Wave vector code
Ba1x1	Ba1	x	1
Ba1y1	Ba1	y	1
Ba1z1	Ba1	z	1
Ba1x2	Ba1	x	2
Ba1y2	Ba1	y	2
Ba1z2	Ba1	z	2
Ba1x3	Ba1	x	3
Ba1y3	Ba1	y	3
Ba1z3	Ba1	z	3
Ba1x4	Ba1	x	4
Ba1y4	Ba1	y	4
Ba1z4	Ba1	z	4
Ti1x1	Ti1	x	1
Ti1y1	Ti1	y	1
Ti1z1	Ti1	z	1
Ti1x2	Ti1	x	2
Ti1y2	Ti1	y	2
Ti1z2	Ti1	z	2
Ti1x3	Ti1	x	3
Ti1y3	Ti1	y	3
Ti1z3	Ti1	z	3
Ti1x4	Ti1	x	4
Ti1y4	Ti1	y	4
Ti1z4	Ti1	z	4
Si1x1	Si1	x	1
Si1y1	Si1	y	1
Si1z1	Si1	z	1
Si1x2	Si1	x	2
Si1y2	Si1	y	2
Si1z2	Si1	z	2
Si1x3	Si1	x	3
Si1y3	Si1	y	3
Si1z3	Si1	z	3
Si1x4	Si1	x	4
Si1y4	Si1	y	4
Si1z4	Si1	z	4
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O1x2	O1	x	2
O1y2	O1	y	2
O1z2	O1	z	2
O1x3	O1	x	3
O1y3	O1	y	3
O1z3	O1	z	3
O1x4	O1	x	4
O1y4	O1	y	4
O1z4	O1	z	4
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O2x2	O2	x	2
O2y2	O2	y	2
O2z2	O2	z	2
O2x3	O2	x	3
O2y3	O2	y	3
O2z3	O2	z	3
O2x4	O2	x	4
O2y4	O2	y	4
O2z4	O2	z	4
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O3x2	O3	x	2
O3y2	O3	y	2
O3z2	O3	z	2
O3x3	O3	x	3
O3y3	O3	y	3
O3z3	O3	z	3
O3x4	O3	x	4
O3y4	O3	y	4
O3z4	O3	z	4
O4x1	O4	x	1
O4y1	O4	y	1
O4z1	O4	z	1
O4x2	O4	x	2
O4y2	O4	y	2
O4z2	O4	z	2
O4x3	O4	x	3
O4y3	O4	y	3
O4z3	O4	z	3
O4x4	O4	x	4
O4y4	O4	y	4
O4z4	O4	z	4

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

Modulation code	Cosine coefficient	Sine coefficient
Ba1x1	0.004593(7)	-0.002181(6)
Ba1y1	0.004593(7)	0.002181(6)
Ba1z1	0	0.004687(8)
Ba1x2	0.003944(7)	0.002150(6)
Ba1y2	0.003944(7)	0.002150(6)
Ba1z2	0	0
Ba1x3	-0.001342(8)	0.002055(7)
Ba1y3	-0.000531(10)	0.001679(8)
Ba1z3	0.000348(16)	-0.000221(15)
Ba1x4	0.000531(10)	-0.001679(8)
Ba1y4	0.001342(8)	-0.002055(7)
Ba1z4	0.000348(16)	-0.000221(15)
Ti1x1	0	0.00503(3)
Ti1y1	0	0.00622(3)
Ti1z1	0.00236(3)	0
Ti1x2	0	-0.00622(3)
Ti1y2	0	0.00503(3)
Ti1z2	0.00236(3)	0
Ti1x3	0	0.00013(3)
Ti1y3	0	0.00022(4)
Ti1z3	-0.00172(6)	0
Ti1x4	0	-0.00022(4)
Ti1y4	0	0.00013(3)
Ti1z4	-0.00172(6)	0
Si1x1	-0.00481(4)	-0.00718(3)
Si1y1	-0.00481(4)	0.00718(3)
Si1z1	0	0.00148(4)
Si1x2	-0.00070(3)	0.00235(3)
Si1y2	-0.00070(3)	0.00235(3)
Si1z2	0	0
Si1x3	-0.00017(4)	0.00017(4)
Si1y3	-0.00041(4)	-0.00043(4)
Si1z3	-0.00095(8)	-0.00090(7)
Si1x4	0.00041(4)	0.00043(4)
Si1y4	0.00017(4)	-0.00017(4)
Si1z4	-0.00095(8)	-0.00090(7)
O1x1	0	-0.00807(11)
O1y1	0	0.00807(11)
O1z1	0	0
O1x2	0	0.01867(14)
O1y2	0	0.01867(14)
O1z2	0	0
O1x3	0	-0.00020(17)
O1y3	0	-0.00307(18)
O1z3	0.00008(16)	0
O1x4	0	0.00307(18)
O1y4	0	0.00020(17)
O1z4	0.00008(16)	0
O2x1	-0.00530(7)	-0.00416(7)
O2y1	-0.00530(7)	0.00416(7)
O2z1	0	0.00150(8)
O2x2	-0.00276(7)	0.00077(7)
O2y2	-0.00276(7)	0.00077(7)
O2z2	0	0
O2x3	-0.00163(12)	-0.00031(10)
O2y3	0.00030(11)	0.00169(12)
O2z3	-0.00098(11)	-0.00094(10)
O2x4	-0.00030(11)	-0.00169(12)
O2y4	0.00163(12)	0.00031(10)
O2z4	-0.00098(11)	-0.00094(10)
O3x1	0.00197(8)	-0.00824(8)
O3y1	-0.01675(9)	0.00324(8)
O3z1	-0.00271(6)	0.00166(6)
O3x2	0.00557(7)	0.00717(8)
O3y2	-0.01522(8)	-0.01165(9)
O3z2	-0.00296(6)	-0.00103(6)
O3x3	0.00084(13)	-0.00061(11)
O3y3	-0.00237(13)	0.00047(11)
O3z3	-0.00255(11)	-0.00128(11)
O3x4	0.00156(11)	0.00101(14)
O3y4	-0.00169(12)	-0.00184(13)
O3z4	-0.00237(12)	-0.00196(11)
O4x1	0	0.00645(11)
O4y1	0	0.00845(12)
O4z1	0.00272(9)	0
O4x2	0	-0.00845(12)
O4y2	0	0.00645(11)
O4z2	0.00272(9)	0
O4x3	0	-0.00198(16)
O4y3	0	0.00097(17)
O4z3	-0.00165(16)	0
O4x4	0	-0.00097(17)
O4y4	0	-0.00198(16)
O4z4	-0.00165(16)	0

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

Modulation code	Atom site label	Tensor element	Wave vector code
Ba1U111	Ba1	U11	1
Ba1U221	Ba1	U22	1
Ba1U331	Ba1	U33	1
Ba1U121	Ba1	U12	1
Ba1U131	Ba1	U13	1
Ba1U231	Ba1	U23	1
Ba1U112	Ba1	U11	2
Ba1U222	Ba1	U22	2
Ba1U332	Ba1	U33	2
Ba1U122	Ba1	U12	2
Ba1U132	Ba1	U13	2
Ba1U232	Ba1	U23	2
Ba1U113	Ba1	U11	3
Ba1U223	Ba1	U22	3
Ba1U333	Ba1	U33	3
Ba1U123	Ba1	U12	3
Ba1U133	Ba1	U13	3
Ba1U233	Ba1	U23	3
Ba1U114	Ba1	U11	4
Ba1U224	Ba1	U22	4
Ba1U334	Ba1	U33	4
Ba1U124	Ba1	U12	4
Ba1U134	Ba1	U13	4
Ba1U234	Ba1	U23	4
Ti1U111	Ti1	U11	1
Ti1U221	Ti1	U22	1
Ti1U331	Ti1	U33	1
Ti1U121	Ti1	U12	1
Ti1U131	Ti1	U13	1
Ti1U231	Ti1	U23	1
Ti1U112	Ti1	U11	2
Ti1U222	Ti1	U22	2
Ti1U332	Ti1	U33	2
Ti1U122	Ti1	U12	2
Ti1U132	Ti1	U13	2
Ti1U232	Ti1	U23	2
Ti1U113	Ti1	U11	3
Ti1U223	Ti1	U22	3
Ti1U333	Ti1	U33	3
Ti1U123	Ti1	U12	3
Ti1U133	Ti1	U13	3
Ti1U233	Ti1	U23	3
Ti1U114	Ti1	U11	4
Ti1U224	Ti1	U22	4
Ti1U334	Ti1	U33	4
Ti1U124	Ti1	U12	4
Ti1U134	Ti1	U13	4
Ti1U234	Ti1	U23	4
Si1U111	Si1	U11	1
Si1U221	Si1	U22	1
Si1U331	Si1	U33	1
Si1U121	Si1	U12	1
Si1U131	Si1	U13	1
Si1U231	Si1	U23	1
Si1U112	Si1	U11	2
Si1U222	Si1	U22	2
Si1U332	Si1	U33	2
Si1U122	Si1	U12	2
Si1U132	Si1	U13	2
Si1U232	Si1	U23	2
Si1U113	Si1	U11	3
Si1U223	Si1	U22	3
Si1U333	Si1	U33	3
Si1U123	Si1	U12	3
Si1U133	Si1	U13	3
Si1U233	Si1	U23	3
Si1U114	Si1	U11	4
Si1U224	Si1	U22	4
Si1U334	Si1	U33	4
Si1U124	Si1	U12	4
Si1U134	Si1	U13	4
Si1U234	Si1	U23	4
O1U111	O1	U11	1
O1U221	O1	U22	1
O1U331	O1	U33	1
O1U121	O1	U12	1
O1U131	O1	U13	1
O1U231	O1	U23	1
O1U112	O1	U11	2
O1U222	O1	U22	2
O1U332	O1	U33	2
O1U122	O1	U12	2
O1U132	O1	U13	2
O1U232	O1	U23	2
O1U113	O1	U11	3
O1U223	O1	U22	3
O1U333	O1	U33	3
O1U123	O1	U12	3
O1U133	O1	U13	3
O1U233	O1	U23	3
O1U114	O1	U11	4
O1U224	O1	U22	4
O1U334	O1	U33	4
O1U124	O1	U12	4
O1U134	O1	U13	4
O1U234	O1	U23	4
O2U111	O2	U11	1
O2U221	O2	U22	1
O2U331	O2	U33	1
O2U121	O2	U12	1
O2U131	O2	U13	1
O2U231	O2	U23	1
O2U112	O2	U11	2
O2U222	O2	U22	2
O2U332	O2	U33	2
O2U122	O2	U12	2
O2U132	O2	U13	2
O2U232	O2	U23	2
O2U113	O2	U11	3
O2U223	O2	U22	3
O2U333	O2	U33	3
O2U123	O2	U12	3
O2U133	O2	U13	3
O2U233	O2	U23	3
O2U114	O2	U11	4
O2U224	O2	U22	4
O2U334	O2	U33	4
O2U124	O2	U12	4
O2U134	O2	U13	4
O2U234	O2	U23	4
O3U111	O3	U11	1
O3U221	O3	U22	1
O3U331	O3	U33	1
O3U121	O3	U12	1
O3U131	O3	U13	1
O3U231	O3	U23	1
O3U112	O3	U11	2
O3U222	O3	U22	2
O3U332	O3	U33	2
O3U122	O3	U12	2
O3U132	O3	U13	2
O3U232	O3	U23	2
O3U113	O3	U11	3
O3U223	O3	U22	3
O3U333	O3	U33	3
O3U123	O3	U12	3
O3U133	O3	U13	3
O3U233	O3	U23	3
O3U114	O3	U11	4
O3U224	O3	U22	4
O3U334	O3	U33	4
O3U124	O3	U12	4
O3U134	O3	U13	4
O3U234	O3	U23	4
O4U111	O4	U11	1
O4U221	O4	U22	1
O4U331	O4	U33	1
O4U121	O4	U12	1
O4U131	O4	U13	1
O4U231	O4	U23	1
O4U112	O4	U11	2
O4U222	O4	U22	2
O4U332	O4	U33	2
O4U122	O4	U12	2
O4U132	O4	U13	2
O4U232	O4	U23	2
O4U113	O4	U11	3
O4U223	O4	U22	3
O4U333	O4	U33	3
O4U123	O4	U12	3
O4U133	O4	U13	3
O4U233	O4	U23	3
O4U114	O4	U11	4
O4U224	O4	U22	4
O4U334	O4	U33	4
O4U124	O4	U12	4
O4U134	O4	U13	4
O4U234	O4	U23	4

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

Modulation code	Cosine coefficient	Sine coefficient
Ba1U111	-0.00032(3)	0.00180(2)
Ba1U221	0.00032(3)	0.00180(2)
Ba1U331	0	0.0011(2)
Ba1U121	0	0.00180(3)
Ba1U131	0.00039(10)	-0.00025(5)
Ba1U231	0.00039(10)	0.00025(5)
Ba1U112	-0.00068(3)	0.00006(3)
Ba1U222	0.00068(3)	-0.00006(3)
Ba1U332	0	0
Ba1U122	0	0
Ba1U132	0.00090(9)	0.00000(5)
Ba1U232	0.00090(9)	0.00000(5)
Ba1U113	0.00013(4)	-0.00039(4)
Ba1U223	0.00012(3)	0.00019(4)
Ba1U333	-0.00002(6)	-0.00006(6)
Ba1U123	0.00008(3)	-0.00008(3)
Ba1U133	-0.00024(8)	0.00044(9)
Ba1U233	-0.00011(6)	0.00046(8)
Ba1U114	0.00012(3)	0.00019(4)
Ba1U224	0.00013(4)	-0.00039(4)
Ba1U334	-0.00002(6)	-0.00006(6)
Ba1U124	0.00008(3)	-0.00008(3)
Ba1U134	0.00011(6)	-0.00046(8)
Ba1U234	0.00024(8)	-0.00044(9)
Ti1U111	0.00033(13)	0
Ti1U221	-0.00005(14)	0
Ti1U331	-0.00042(19)	0
Ti1U121	-0.00012(10)	0
Ti1U131	0	0.00057(14)
Ti1U231	0	0.00060(16)
Ti1U112	-0.00005(14)	0
Ti1U222	0.00033(13)	0
Ti1U332	-0.00042(19)	0
Ti1U122	0.00012(10)	0
Ti1U132	0	-0.00060(16)
Ti1U232	0	0.00057(14)
Ti1U113	0.00052(13)	0
Ti1U223	-0.00017(15)	0
Ti1U333	-0.0002(3)	0
Ti1U123	0.00005(12)	0
Ti1U133	0	0.0005(2)
Ti1U233	0	-0.0001(2)
Ti1U114	-0.00017(15)	0
Ti1U224	0.00052(13)	0
Ti1U334	-0.0002(3)	0
Ti1U124	-0.00005(12)	0
Ti1U134	0	0.0001(2)
Ti1U234	0	0.0005(2)
Si1U111	0.00057(17)	0.00020(14)
Si1U221	-0.00057(17)	0.00020(14)
Si1U331	0	0.00068(17)
Si1U121	0	0.00030(18)
Si1U131	-0.00010(14)	-0.00077(18)
Si1U231	-0.00010(14)	0.00077(18)
Si1U112	-0.00015(17)	-0.00013(17)
Si1U222	0.00015(17)	0.00013(17)
Si1U332	0	0
Si1U122	0	0
Si1U132	0.00005(10)	0.00035(11)
Si1U232	0.00005(10)	0.00035(11)
Si1U113	0.00033(15)	-0.00019(13)
Si1U223	-0.00043(17)	0.00018(17)
Si1U333	0.0000(2)	0.0001(2)
Si1U123	0.00018(13)	-0.00008(14)
Si1U133	-0.0001(3)	-0.0001(3)
Si1U233	-0.0002(3)	-0.0005(3)
Si1U114	-0.00043(17)	0.00018(17)
Si1U224	0.00033(15)	-0.00019(13)
Si1U334	0.0000(2)	0.0001(2)
Si1U124	0.00018(13)	-0.00008(14)
Si1U134	0.0002(3)	0.0005(3)
Si1U234	0.0001(3)	0.0001(3)
O1U111	0.0019(6)	0
O1U221	-0.0019(6)	0
O1U331	0	0
O1U121	0	0
O1U131	0	-0.0003(4)
O1U231	0	0.0003(4)
O1U112	0.0022(6)	0
O1U222	-0.0022(6)	0
O1U332	0	0
O1U122	0	0
O1U132	0	-0.0025(7)
O1U232	0	-0.0025(7)
O1U113	0.0004(7)	0
O1U223	-0.0009(8)	0
O1U333	0.0011(10)	0
O1U123	-0.0012(7)	0
O1U133	0	-0.0003(6)
O1U233	0	-0.0001(7)
O1U114	-0.0009(8)	0
O1U224	0.0004(7)	0
O1U334	0.0011(10)	0
O1U124	-0.0012(7)	0
O1U134	0	0.0001(7)
O1U234	0	0.0003(6)
O2U111	-0.0004(4)	-0.0003(3)
O2U221	0.0004(4)	-0.0003(3)
O2U331	0	0.0008(4)
O2U121	0	0.0003(3)
O2U131	0.0000(3)	-0.0009(2)
O2U231	0.0000(3)	0.0009(2)
O2U112	0.0004(4)	0.0002(4)
O2U222	-0.0004(4)	-0.0002(4)
O2U332	0	0
O2U122	0	0
O2U132	0.0000(3)	0.0007(2)
O2U232	0.0000(3)	0.0007(2)
O2U113	0.0005(5)	-0.0006(4)
O2U223	-0.0017(5)	0.0007(5)
O2U333	0.0008(7)	0.0004(6)
O2U123	0.0004(4)	-0.0004(4)
O2U133	-0.0006(5)	0.0003(4)
O2U233	0.0002(4)	-0.0003(5)
O2U114	-0.0017(5)	0.0007(5)
O2U224	0.0005(5)	-0.0006(4)
O2U334	0.0008(7)	0.0004(6)
O2U124	0.0004(4)	-0.0004(4)
O2U134	-0.0002(4)	0.0003(5)
O2U234	0.0006(5)	-0.0003(4)
O3U111	0.0010(3)	-0.0003(4)
O3U221	0.0022(5)	-0.0013(4)
O3U331	0.0017(4)	0.0005(4)
O3U121	-0.0016(3)	0.0009(3)
O3U131	-0.0012(3)	0.0000(3)
O3U231	0.0030(5)	0.0002(3)
O3U112	0.0000(4)	-0.0006(4)
O3U222	0.0034(5)	0.0003(4)
O3U332	0.0025(4)	0.0007(4)
O3U122	-0.0016(3)	0.0009(3)
O3U132	-0.0017(3)	0.0002(3)
O3U232	0.0047(5)	0.0013(4)
O3U113	0.0005(4)	-0.0008(5)
O3U223	0.0024(6)	0.0023(6)
O3U333	0.0016(7)	-0.0002(7)
O3U123	-0.0001(5)	-0.0001(5)
O3U133	-0.0008(5)	-0.0004(4)
O3U233	-0.0001(5)	0.0007(4)
O3U114	0.0000(6)	-0.0004(5)
O3U224	0.0011(6)	0.0021(5)
O3U334	0.0024(7)	0.0004(7)
O3U124	0.0006(4)	-0.0009(5)
O3U134	-0.0003(5)	0.0006(5)
O3U234	0.0008(4)	-0.0006(5)
O4U111	0.0016(5)	0
O4U221	0.0013(5)	0
O4U331	-0.0001(5)	0
O4U121	-0.0001(4)	0
O4U131	0	0.0014(4)
O4U231	0	0.0025(4)
O4U112	0.0013(5)	0
O4U222	0.0016(5)	0
O4U332	-0.0001(5)	0
O4U122	0.0001(4)	0
O4U132	0	-0.0025(4)
O4U232	0	0.0014(4)
O4U113	0.0011(7)	0
O4U223	-0.0007(8)	0
O4U333	0.0008(10)	0
O4U123	-0.0002(6)	0
O4U133	0	-0.0007(7)
O4U233	0	0.0001(7)
O4U114	-0.0007(8)	0
O4U224	0.0011(7)	0
O4U334	0.0008(10)	0
O4U124	0.0002(6)	0
O4U134	0	-0.0001(7)
O4U234	0	-0.0007(7)