#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 29/04/2021 

data_5yOhtAoR
_audit_creation_date            2021-04-29
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        53
_citation_page_first            4281
_citation_page_last             4283
_citation_article_id            .
_citation_year                  2014
_citation_DOI                   10.1021/ic500458m

loop_
_citation_author_name
"S. A. Larregola"
"J. Zhou"
"J. A. Alonso"
"V. Pomjakushin"
"J. B. Goodenough"

_atomic_positions_source_database_code_ICSD  238048
_atomic_positions_source_other               .

_transition_temperature  160
_experiment_temperature  1.3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4+  3  3  special  primary  6  .

_exptl_crystal_magnetic_properties_details
;
NPD
FiM along c
;

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

_parent_space_group.name_H-M_alt  'P n -3'
_parent_space_group.IT_number                       201
_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  'a,b,c;0,0,0'

_space_group_magn.number_BNS  48.260
_space_group_magn.name_BNS  "P n' n' n"
_cell_length_a             7.48460
_cell_length_b             7.48460
_cell_length_c             7.48460
_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 -x+1/2,-y+1/2,z,+1 
3 -x,-y,-z,+1 
4 x+1/2,y+1/2,-z,+1 
5 -x+1/2,y,-z+1/2,-1 
6 x,-y+1/2,-z+1/2,-1 
7 x+1/2,-y,z+1/2,-1 
8 -x,y+1/2,z+1/2,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1 Ca 0.25000 0.25000 0.25000
Cu1_1 Cu 0.25000 0.75000 0.75000
Cu1_2 Cu  0.75000 0.25000 0.75000
Cu1_3 Cu  0.75000 0.75000 0.25000
Fe1 Fe 0.00000 0.00000 0.00000
Sb1 Sb 0.50000 0.50000 0.50000
O1_1 O 0.75280 0.92560 0.05580
O1_2 O  0.05580 0.75280 0.92560
O1_3 O  0.92560 0.05580 0.75280

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
Cu1_1 0.00000 0.00000 -0.93(4) 0,0,mz  0.93(4)
Cu1_2 0.00000 0.00000 -0.93(4) 0,0,mz  0.93(4)
Cu1_3 0.00000 0.00000 -0.93(4) 0,0,mz  0.93(4)
Fe1 0.00000 0.00000 4.33(4) mx,my,mz   4.33(4)

