#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:07:02
# Database entry: 1.31 MnO
# Cif-like file for the case 1.31


data_5yOhtAoR
_audit_creation_date            2017-11-19
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Mn O'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW LETTERS"
_citation_journal_volume        96
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            047209
_citation_year                  2006
_citation_DOI                   10.1103/physrevlett.96.047209

loop_
_citation_author_name
"A.L. Goodwin"
"M.G. Tucker"
"M.T. Dove"
"D.A. Keen"





_atomic_positions_source_database_code_ICSD   9864
_atomic_positions_source_other               .

_transition_temperature     120
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL3+ 8 2 special primary . .

_exptl_crystal_magnetic_properties_details
;
NSD
Additional modulation observed. Only average structure presented here
Atomic positions used are of the parent phase (icsd 9864).
The reference reports a C2 positional structure.
Its deviations from from the parent structure used here smaller than 0.1 A.
Modulus magnetic moment Mn: 5.65
Other source: Phys. Rev. 83 (1951) 333
The magnetic symmetry implies the space group C2/m as effective
symmetry for the positional structure, higher than the symmetry C2
proposed in the reference.
;

_active_magnetic_irreps_details
;
1k magnetic structure
a secondary magnetic irrep possible but not present: mL2+
;

_parent_space_group.name_H-M_alt  'F  m  -3m'
_parent_space_group.IT_number                       225
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0.5 0.5 0.5]

_parent_space_group.child_transform_Pp_abc  '2a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a/4+b/4-c/2,a/4-b/4,-a/2-b/2;0,0,0'


_space_group_magn.number_BNS  15.90
_space_group_magn.name_BNS  "C_c  2/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 8.8920
_cell_length_b                 8.8920
_cell_length_c                 8.8920
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              90.0000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -y+3/4,-x+3/4,-z,+1
3 -x+1/4,-y+3/4,-z,+1
4 y,x+1/2,z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x,y+1/4,z+3/4,+1
3 x,y+1/2,z+1/2,+1
4 x,y+3/4,z+1/4,+1
5 x+1/4,y,z+3/4,+1
6 x+1/4,y+1/4,z+1/2,+1
7 x+1/4,y+1/2,z+1/4,+1
8 x+1/4,y+3/4,z,+1
9 x+1/2,y,z+1/2,+1
10 x+1/2,y+1/4,z+1/4,+1
11 x+1/2,y+1/2,z,+1
12 x+1/2,y+3/4,z+3/4,+1
13 x+3/4,y,z+1/4,+1
14 x+3/4,y+1/4,z,+1
15 x+3/4,y+1/2,z+3/4,+1
16 x+3/4,y+3/4,z+1/2,+1
17 x+3/4,y+3/4,z,-1
18 x+3/4,y,z+3/4,-1
19 x+3/4,y+1/4,z+1/2,-1
20 x+3/4,y+1/2,z+1/4,-1
21 x,y+3/4,z+3/4,-1
22 x,y,z+1/2,-1
23 x,y+1/4,z+1/4,-1
24 x,y+1/2,z,-1
25 x+1/4,y+3/4,z+1/2,-1
26 x+1/4,y,z+1/4,-1
27 x+1/4,y+1/4,z,-1
28 x+1/4,y+1/2,z+3/4,-1
29 x+1/2,y+3/4,z+1/4,-1
30 x+1/2,y,z,-1
31 x+1/2,y+1/4,z+3/4,-1
32 x+1/2,y+1/2,z+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn1 Mn 0.00000 0.00000 0.00000 1
O1 O 0.75000 0.50000 0.00000 1

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Mn1 2.31 2.31 -4.62 mx,mx,mz

