#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/30/2024 

data_5yOhtAoR
_audit_creation_date            2024-03-30
_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                    "K2 Re1 Cl6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        109
_citation_page_first            .
_citation_page_last             .
_citation_article_id            094409
_citation_year                  2024
_citation_DOI                   10.1103/PhysRevB.109.094409

loop_
_citation_author_name
"A. Bertin"
"T. Dey"
"D. Bruning"
"D. Gorkov"
"K. Jenni"
"A. Krause"
"P. Becker"
"L. Bohaty"
"D. Khomskii"
"V. Pomjakushin"
"L. Keller"
"M. Braden"
"T. Lorenz"

_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     11.97(2)
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mD1+D2+ 2 2 general primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

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

_parent_space_group.name_H-M_alt  'P 2_1/c'
_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 [1/2 -1/2 0]

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


_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 13.72700
_cell_length_b                 13.71420
_cell_length_c                 9.77820
_cell_angle_alpha              90.00
_cell_angle_beta               90.20
_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 

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+1/2,z,-1 
4 x+1/2,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
Re1_1 Re 0.00000 0.00000 0.00000 1
Re1_2 Re 0.25000 0.25000 0.50000 1
K1_1 K 0.48950 0.24750 0.24100 1
K1_2 K 0.76050 0.49750 0.25900 1
Cl1_1 Cl 0.11200 0.13150 0.98500 1
Cl1_2 Cl 0.13800 0.38150 0.51500 1
Cl2_1 Cl 0.37100 0.10850 0.01300 1
Cl2_2 Cl 0.87900 0.35850 0.48700 1
Cl3_1 Cl 0.01350 0.49550 0.24000 1
Cl3_2 Cl 0.23650 0.74550 0.26000 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
Re1_1 0.8 -1.8 0.0 mx,my,mz 1.98(8) ? ?
Re1_2 -0.8 1.8 0.0 mx,my,mz 1.98(8) ? ?

