#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 05/14/2024 18:00:00
# 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 Br3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Phys. Rev. B"
_citation_journal_volume        105
_citation_page_first            .
_citation_page_last             .
_citation_article_id            L041112
_citation_year                  2022
_citation_DOI                   10.1103/PhysRevB.105.L041112

loop_
_citation_author_name
"Yoshinori Imai"
"Kazuhiro Nawa"
"Yasuhiro Shimizu"
"Wakana Yamada"
"Hideyuki Fujihara"
"Takuya Aoyama"
"Ryotaro Takahashi"
"Daisuke Okuyama"
"Takamasa Ohashi"
"Masato Hagihala"
"Shuki Torii"
"Daisuke Morikawa"
"Masami Terauchi"
"Takayuki Kawamata"
"Masatsune Kato"
"Hirotada Gotou"
"Masayuki Itoh"
"Taku J. Sato"
"Kenya Ohgushi"

_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     34
_experiment_temperature     3

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
;
PND
;

_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, hence 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                 6.2957
_cell_length_b                 12.5914
_cell_length_c                 17.911
_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 0.32320 1                 
Br1_1 Br 0.32940 0.49190 0.07810 1               
Br1_2 Br  0.01620 0.67280 0.07810 1              
Br1_3 Br  0.65440 0.83530 0.07810 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 -0.30(16) 0.04(9) 0.66(10) mx,my,mz 0.74(12) ? ?
