#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/01/2022

data_5yOhtAoR
_audit_creation_date            2022-11-01
_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 P1 S4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Adv. Mater."
_citation_journal_volume        32
_citation_page_first            .
_citation_page_last             .
_citation_article_id            2001200
_citation_year                  2020
_citation_DOI                   10.1002/adma.202001200

loop_
_citation_author_name
"Y. Peng"
"S. Ding"
"M. Cheng"
"Q. Hu"
"J. Yang"
"F. Wang"
"M. Xue"
"Z. Liu"
"Z. Lin"
"M. Avdeev"
"Y. Hou"
"W. Yang"
"Y. Zheng"
"J. Yang"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  937
_atomic_positions_source_other               .

_transition_temperature     38
_experiment_temperature     1.7

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA2 1 1 . primary 4 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure is not reported. Here it is used one determined at room temperature by another study and retrieved from the ICSD
;

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

_parent_space_group.name_H-M_alt  'C 2'
_parent_space_group.IT_number                       5
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 1/2]

_parent_space_group.child_transform_Pp_abc  'a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,1/4'

_space_group_magn.number_BNS  5.16
_space_group_magn.name_BNS  "C_c 2"
_space_group_magn.point_group_name  "21'"
_space_group_magn.point_group_number  "3.2.7"
_cell_length_a                 10.87100
_cell_length_b                 7.25400
_cell_length_c                 12.28000
_cell_angle_alpha              90.00
_cell_angle_beta               91.88
_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 

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 
3 x,y,z+1/2,-1 
4 x+1/2,y+1/2,z+1/2,-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 0.00000 0.00000 0.00000 1
Cr2 Cr 0.00000 0.50950 0.00000 1
P1 P 0.29710 0.25880 0.08275 1
S1 S 0.13350 0.99160 0.35035 1
S2 S 0.13470 0.52480 0.34965 1
S3 S 0.10620 0.25940 0.09670 1
S4 S 0.13030 0.75750 0.07260 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 0.48(9) 0.0 2.84(3) mx,0,mz 2.86(3) ? ?
Cr2 0.48(9) 0.0 2.84(3) mx,0,mz 2.86(3) ? ?

