#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 28/12/2020


data_5yOhtAoR
_audit_creation_date            2020-12-28
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        57
_citation_page_first            14347
_citation_page_last             14352
_citation_article_id            .
_citation_year                  2018
_citation_DOI                   10.1021/acs.inorgchem.8b02458

loop_
_citation_author_name
"K.H. Hong"
"E. Solana-Madruga"
"M. Coduri"
"J.P. Attfield"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  300
_experiment_temperature  250

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4+  1  1  .  primary  5  .

_exptl_crystal_magnetic_properties_details
;
NPD
Synthesized under pressure
Position structure from a determination at 400K
weak FM along b
Magnetic moments are reported as associated to the sites, two of them having mixed Fe/Co occupancies. Here, only for simplicity of the format, the moments are only assigned to the Fe atoms.
Magnetic moment values at various temperatures are reported in the same reference
Another magnetic phase with a non-collinear moment arrangement is observed below 100K
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
;

_parent_space_group.name_H-M_alt  'C m c m'
_parent_space_group.IT_number                       63
_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  63.464
_space_group_magn.name_BNS  "C m'c m'"
_cell_length_a             2.90423
_cell_length_b             9.77325
_cell_length_c             12.58173
_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,y,-z+1/2,+1
3 -x,-y,-z,+1
4 x,-y,z+1/2,+1
5 x,-y,-z,-1
6 -x,-y,z+1/2,-1
7 -x,y,z,-1
8 x,y,-z+1/2,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 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
Fe1 Fe 0.50000 0.2393 0.1159 1.
Fe2 Fe 0.00000 0.00000 0.00000 0.78
Fe3 Fe 0.00000 0.4915 0.25000 0.64
Co2 Co 0.00000 0.00000 0.00000 0.22
Co3 Co 0.00000 0.4915 0.25000 0.36
O1 O 0.50000 0.3352 0.25000 1.
O2 O 0.00000 0.3600 0.0448 1.
O3 O 0.00000 0.0923 0.1422 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 0.00000 0.00000  2.54(5) 0,my,mz  2.54(5)
Fe2 0.00000 0.00000 -2.21(8) 0,my,mz  2.21(8)
Fe3 0.00000 0.00000 0.00000 0,my,0    0.0


