#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 23/05/2021 

data_5yOhtAoR
_audit_creation_date            2021-05-23
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW"
_citation_journal_volume        110
_citation_page_first            1333
_citation_page_last             1341
_citation_article_id            .
_citation_year                  1958
_citation_DOI                   10.1103/PhysRev.110.1333

loop_
_citation_author_name
"W. L. Roth"

_atomic_positions_source_database_code_ICSD  24698
_atomic_positions_source_other               .

_transition_temperature  200
_experiment_temperature  4.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL2+  4  1  .  primary  1  .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure (unit cell) not provided. Here one determined at 90K by another study is used.
The structure exhibits a magnetically induced rombohedral distortion, consistent with the symmetry break produced by the magnetic ordering.
Moment components with non-significant digits to yield the reported moment magnitude.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic structure
1-dim small irrep as primary
The irrep star has 4 k-vectors. The possible alternative multi-k spin arrangements, which could fit the data were not considered.
;

_parent_space_group.name_H-M_alt  'F m -3 m'
_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 [1/2 1/2 1/2]

_parent_space_group.child_transform_Pp_abc  '2a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/4a-1/4b,1/4b-1/4c,a+b+c;0,0,0'

_space_group_magn.number_BNS  167.108
_space_group_magn.name_BNS  "R_I -3c"
_cell_length_a             8.54420
_cell_length_b             8.54420
_cell_length_c             8.54420
_cell_angle_alpha          89.99
_cell_angle_beta           89.99
_cell_angle_gamma          89.99

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 Fe 0.00000 0.00000 0.00000 0.945
O1 O 0.25000 0.25000 0.25000   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
_atom_site_moment.magnitude
Fe1 1.915 1.915 1.915 mx,mx,mx  3.32

