#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/07/2021

data_5yOhtAoR
_audit_creation_date            2021-11-07
_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                    "K Ce S2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        33
_citation_page_first            .
_citation_page_last             .
_citation_article_id            425802
_citation_year                  2021
_citation_DOI                   10.1088/1361-648X/ac15d6

loop_
_citation_author_name
"A. A. Kulbakov"
"S. M. Avdoshenko"
"I. Puente-Orench"
"M. Deeb"
"M. Doerr"
"P. Schlender"
"T. Doert"
"D. S Inosov"

_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     0.4
_experiment_temperature     0.072

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL2+ 3 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
The symmetry allowed small moment canting along z (5.5 degrees) obtained in the refinement with a large standard deviation (5 degrees) can be set to zero with no significant effect on the fit.
Moment components are given here with non-significant digit to be consistent the reported moment magnitude.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim small irrep involved
The irrep star has 3 k-vectors. Multi-k models involving two or three vectors of the irrep star, which possibly could equally fit the data were not considered.
;

_parent_space_group.name_H-M_alt  'R -3 m'
_parent_space_group.IT_number                       166
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  'a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/3a+1/3b+1/3c,-a,-2/3a-2/3b+1/3c;0,0,0'

_space_group_magn.number_BNS  15.90
_space_group_magn.name_BNS  "C_c 2/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 4.22420
_cell_length_b                 8.44840
_cell_length_c                 43.67200
_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 x-2y+2/3,-y+2/3,-z+1/6,+1 
3 -x,-y,-z,+1 
4 -x+2y+2/3,y+2/3,z+1/6,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y+1/2,z+1/2,+1 
3 x+1/3,y+1/3,z+1/3,+1 
4 x+1/3,y+5/6,z+5/6,+1 
5 x+2/3,y+1/6,z+1/6,+1 
6 x+2/3,y+2/3,z+2/3,+1 
7 x+1/3,y+5/6,z+1/3,-1 
8 x+1/3,y+1/3,z+5/6,-1 
9 x+2/3,y+1/6,z+2/3,-1 
10 x+2/3,y+2/3,z+1/6,-1 
11 x,y,z+1/2,-1 
12 x,y+1/2,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
Ce1 Ce 0.00000 0.00000 0.00000 1
K1 K 0.00000 0.00000 0.25000 1
S1 S 0.00000 0.00000 0.21500 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
Ce1 0.184 0.368 0.031 mx,2mx,mz 0.32(1) ? ?

