#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 04/03/2026

data_5yOhtAoR
_audit_creation_date            2026-04-03
_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                    "Cr1 Sb1 S3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Am. Chem. Soc."
_citation_journal_volume        147
_citation_page_first            8642
_citation_page_last             8651
_citation_article_id            .
_citation_year                  2025
_citation_DOI                   10.1021/jacs.4c17892

loop_
_citation_author_name
"Chen Li"
"Ke Liu"
"Yiming Wang"
"Chenjie Lou"
"Nana Li"
"Jiajia Feng"
"Haoming Cheng"
"Qi Feng"
"Dequan Jiang"
"Jiazheng Hao"
"Xiaoli Ma"
"Ting Wen"
"Lunhua He"
"Xiaohui Yu"
"Binbin Yue"
"Yonggang Wang"

_temperature_position_structure         300
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  2691749.
_atomic_positions_source_other               .

_transition_temperature     80
_experiment_temperature     5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4- 1 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure here is room temperature model retrieved from ICSD 
;

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

_parent_space_group.name_H-M_alt  'P n m a'
_parent_space_group.IT_number                       62
_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  62.444
_space_group_magn.name_BNS  "P n m' a"
_space_group_magn.point_group_name  "m'mm"
_space_group_magn.point_group_number  "8.3.26"
_cell_length_a                 8.66520
_cell_length_b                 3.61880
_cell_length_c                 12.87200
_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+1/2,-z,+1 
3 -x+1/2,y+1/2,z+1/2,+1 
4 x+1/2,y,-z+1/2,+1 
5 x+1/2,-y+1/2,-z+1/2,-1 
6 -x+1/2,-y,z+1/2,-1 
7 -x,-y,-z,-1 
8 x,-y+1/2,z,-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
_atom_site_occupancy
Cr1 Cr 0.15390 0.25000 0.04520 1
Sb1 Sb 0.52620 0.25000 0.83919 1
S1 S 0.50360 0.25000 0.60770 1
S2 S 0.78710 0.25000 0.28870 1
S3 S 0.67150 0.25000 0.01050 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
Cr1 2.37 0.0 0.0 mx,0,mz 2.37 ? ?

