#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 29/10/2020

data_5yOhtAoR
_audit_creation_date            2020-10-29
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        22
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            426001
_citation_year                  2010
_citation_DOI                   10.1088/0953-8984/22/42/426001

loop_
_citation_author_name
"D. Sheptyakov"
"N.Z. Ali"
"M. Jansen"



_atomic_positions_source_database_code_ICSD  180532
_atomic_positions_source_other               .

_transition_temperature  1055
_experiment_temperature  400

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5-  3  3  special  primary  1  .

_exptl_crystal_magnetic_properties_details
;
NPD
A structural phase transition takes place  at 350K with the system already magnetically ordered. The structure distorts from the magnetic phase described here to one with a distorted positional structure with space group Pbca, while the spin arrangement remains essentially unchanged. The spin order is described in the two phases by the same irrep mGM5- with respect to the cubic space group Fd-3m of the paramagnetic phase.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
3-dim irrep along a special direction as primary
;

_parent_space_group.name_H-M_alt  'F d -3 m'
_parent_space_group.IT_number                       227
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/2a+1/2b,1/2a-1/2b,-c;1/4,1/2,3/4'



_space_group_magn.number_BNS  141.556
_space_group_magn.name_BNS  "I 4_1'/a' m' d"
_cell_length_a             8.41100
_cell_length_b             8.41100
_cell_length_c             8.41100
_cell_angle_alpha          90.00
_cell_angle_beta           90.00
_cell_angle_gamma          90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 y+3/4,x+1/4,-z+1/2,+1
3 -y,-x+1/2,-z+1/2,+1
4 -x+3/4,-y+3/4,z,+1
5 -y+1/4,x+1/2,-z+3/4,+1
6 y,-x+3/4,-z+3/4,+1
7 -x,y+3/4,z+3/4,+1
8 x+3/4,-y,z+3/4,+1
9 y+1/4,-x+1/2,z+3/4,-1
10 -y+1/2,x+1/4,z+3/4,-1
11 x+1/2,-y+1/4,-z+3/4,-1
12 -x+3/4,y,-z+3/4,-1
13 -x+1/2,-y,-z+1/2,-1
14 -y+3/4,-x+3/4,z,-1
15 y,x,z,-1
16 x+1/4,y+3/4,-z+1/2,-1

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs1 Cs 0.37500 0.37500 0.37500 1.
Fe1 Fe 0.12500 0.12500 0.12500 1.
O1_1 O 0.00000 0.03240 0.96760 0.0417
O1_2 O  0.03240 0.96760 0.00000 0.0417
O2_1 O 0.98130 0.98130 0.03740 0.0417
O2_2 O  0.03740 0.98130 0.98130 0.0417
O3_1 O 0.97360 0.99033 0.03610 0.0417
O3_2 O  0.03610 0.97360 0.99033 0.0417
O3_3 O  0.99033 0.03610 0.97360 0.0417

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 0.00000 0.00000 3.7 0,0,mz 3.7


