#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# from an initial file provided by Q. Zhang
# Date: 05/05/2022

data_5yOhtAoR
_audit_creation_date            2022-05-05
_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                    "Cr Sb Se3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

_citation_journal_abbrev        "J. Am. Chem. Soc."
_citation_journal_volume        143
_citation_page_first            19551
_citation_page_last             19558
_citation_article_id            .
_citation_year                  2021
_citation_DOI                   10.1021/jacs.1c09607

loop_
_citation_author_name
"Y. Qu"
"M. Q. Arguilla"
"Q. Zhang"
"X. He"
"M. Dinca"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD   84866
_atomic_positions_source_other                 .

_transition_temperature     71
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3+ 1 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at room temperature from another study
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal 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  62.447
_space_group_magn.name_BNS  "P n m' a'"
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 9.15077
_cell_length_b                 3.78376
_cell_length_c                 13.33229
_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+1/2,+1 
3 -x,-y,-z,+1 
4 -x+1/2,y+1/2,z+1/2,+1 
5 -x,y+1/2,-z,-1 
6 -x+1/2,-y,z+1/2,-1 
7 x,-y+1/2,z,-1 
8 x+1/2,y,-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
_atom_site_occupancy
Cr Cr 0.15685 0.25000 0.04389 1
Sb Sb 0.02884 0.25000 0.65849 1
Se1 Se 0.50076 0.25000 0.60823 1
Se2 Se 0.28586 0.25000 0.21392 1
Se3 Se 0.17114 0.25000 0.48403 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
Cr 3.06(7) 0.0 0.0 mx,0,mz 3.06(7) ? ?

