#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/03/2024

data_5yOhtAoR
_audit_creation_date            2024-02-03
_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                    "Fe1 Br3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW MATERIALS"
_citation_journal_volume        7
_citation_page_first            .
_citation_page_last             .
_citation_article_id            064401
_citation_year                  2023
_citation_DOI                   10.1103/PhysRevMaterials.7.064401

loop_
_citation_author_name
"A. Cole"
"A. Streeter"
"A. O. Fumega"
"X. Yao"
"Z.-C. Wang"
"E. Feng"
"H. Cao"
"J. L. Lado"
"S. E. Nagler"
"F. Tafti"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  410924
_atomic_positions_source_other               .

_transition_temperature     14.5
_experiment_temperature     4.8

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mT1+ 1 1 . primary 1 .

_exptl_crystal_magnetic_properties_details
;
NSD
Crystal structure is not provided. A room temperature model retrieved from the ICSD is used here.
;

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

_parent_space_group.name_H-M_alt  'R -3'
_parent_space_group.IT_number                       148
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 3/2]

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


_space_group_magn.number_BNS  148.20
_space_group_magn.name_BNS  "R_I -3"
_space_group_magn.point_group_name  "-31'"
_space_group_magn.point_group_number  "17.2.63"
_cell_length_a                 6.39700
_cell_length_b                 6.39700
_cell_length_c                 36.75000
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              120.00

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

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/3,y+2/3,z+1/3,+1 
3 x+2/3,y+1/3,z+2/3,+1 
4 x,y,z+1/2,-1 
5 x+1/3,y+2/3,z+5/6,-1 
6 x+2/3,y+1/3,z+1/6,-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 0.33320 1
Br1 Br 0.35261 0.00066 0.03963 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
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Fe1 0.0 0.0 4.9 0,0,mz 4.9 ? ?

