#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 05/07/2024 18:07:43
# From a file provided by O. Garlea

data_5yOhtAoR
_audit_creation_date            2024-05-07
_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                    "Ru1 Cl3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        36
_citation_page_first            .
_citation_page_last             .
_citation_article_id            215803
_citation_year                  2024
_citation_DOI                   10.1088/1361-648X/ad294f

loop_
_citation_author_name
"S.-Y. Park"
"S.-H. Do"
"K.-Y. Choi"
"D. Jang"
"T.-H. Jang"
"J. Schefer" 
"C.-M. Wu"
"J. S. Gardner" 
"J. M. S. Park"
"J.-H. Park"
"Sungdae Ji"

_temperature_position_structure         5
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     6.3
_experiment_temperature     4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mF1- 3 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
Neutron single crystal data
alpha-polymorph 
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim small irrep involved
The star of the irrep has 3 k-vectors; 2k and 3k models for the same irrep are possible (not mentioned in the article).
;

_parent_space_group.name_H-M_alt  'R -3'
_parent_space_group.IT_number                       148
_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]

_parent_space_group.child_transform_Pp_abc  'a,2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/3a+1/3b-1/3c,1/3a+1/3b+2/3c,4/3a+1/3b+2/3c;0,1/4,0'


_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_space_group_magn.point_group_name  "-1.1'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 5.97300
_cell_length_b                 11.94600
_cell_length_c                 16.93000
_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,-y+1/2,-z,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/3,y+1/3,z+2/3,+1 
3 x+2/3,y+2/3,z+1/3,+1 
4 x+2/3,y+1/6,z+1/3,-1 
5 x,y+1/2,z,-1 
6 x+1/3,y+5/6,z+2/3,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru1 Ru 0.00000 0.00000 0.33300 1
Cl1_1 Cl 0.31780 0.16700 0.41180 1
Cl1_2 Cl 0.66600 0.99190 0.41180 1
Cl1_3 Cl 0.01620 0.84110 0.41180 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
Ru1 0.49 0.0 0.54 mx,my,mz 0.73(3) ? ?
