#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# from an initial mcif provided by L. Canadillas-Delgado
# Date: 01/27/2024 

data_5yOhtAoR
_audit_creation_date            2024-01-27
_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                    "Cs1 Ni1 N3 C3 S3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Chem. Sci."
_citation_journal_volume        14
_citation_page_first            3531
_citation_page_last             3540
_citation_article_id            .
_citation_year                  2023
_citation_DOI                   10.1039/d2sc06861c

loop_
_citation_author_name
"M. Geers"
"J. Y. Lee"
"S. Ling"
"O. Fabelo"
"L. Canadillas-Delgado"
"M. J. Cliffe"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     8.5
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+ 1 1 . primary 6 .

_exptl_crystal_magnetic_properties_details
;
NSD
Non-standard setting P2_1/n of the parent space group
The figures in the article are not consistent with the model in the mcif file provided. The file has been assumed correct. 
;

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

_parent_space_group.name_H-M_alt  'P 2_1/n'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,-a+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,-a+c;0,0,0'


_space_group_magn.number_BNS  14.75
_space_group_magn.name_BNS  "P 2_1/n"
_space_group_magn.point_group_name  "2/m"
_space_group_magn.point_group_number  "5.1.12"
_cell_length_a                 12.5175(2)
_cell_length_b                 13.0948(3)
_cell_length_c                 5.53589(13)
_cell_angle_alpha              90.0000
_cell_angle_beta               96.6854(20)
_cell_angle_gamma              90.0000

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 

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
Ni1 Ni 0.00000 0.00000 0.50000 1
Ni2 Ni 0.50000 0.00000 0.50000 1
N1 N 0.52757 0.58702 0.30643 1
N2 N 0.07364 0.44216 0.72607 1
N3 N 0.33937 0.50945 0.03778 1
C1 C 0.07655 0.40691 0.53238 1
C2 C 0.50901 0.61947 0.49252 1
C3 C 0.26070 0.54987 0.08448 1
Cs1 Cs 0.71736 0.72810 0.15479 1
S1 S 0.15293 0.61098 0.14685 1
S2 S 0.48345 0.66353 0.75830 1
S3 S 0.07827 0.35385 0.26210 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
Ni1 -0.79(14) 0.81(16) -1.75(2) mx,my,mz 2.01(3) ? ?
Ni2 -0.61(14) -0.57(16) 1.75(2) mx,my,mz 2.01(3) ? ?

