#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/27/2022

data_5yOhtAoR
_audit_creation_date            2022-11-27
_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                    "Ru1 Cl3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Journal of Physics: Conference Series"
_citation_journal_volume        746
_citation_page_first            .
_citation_page_last             .
_citation_article_id            012060
_citation_year                  2016
_citation_DOI                   10.1088/1742-6596/746/1/012060

loop_
_citation_author_name
"C. Ritter"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  20717
_atomic_positions_source_other               .

_transition_temperature     14
_experiment_temperature     1.8

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL2 3 1 . primary 8 .

_exptl_crystal_magnetic_properties_details
;
NPD
alpha-RuCl3
Positional structure including non-magnetic atoms from a determination at room temperature by another work and retrieved from the ICSD
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim small irrep
The star of the irrep has 3 k-vectors. Multi-k arrangements with more then one k-vector of the irrep involved, which could equally fit the data, were not considered.
MSG is polar along the (2,1,0) direction
;

_parent_space_group.name_H-M_alt  'P 3_1 1 2'
_parent_space_group.IT_number                       151
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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

_space_group_magn.number_BNS  5.16
_space_group_magn.name_BNS  "C_c 2"
_space_group_magn.point_group_name  "21'"
_space_group_magn.point_group_number  "3.2.7"
_cell_length_a                 11.92000
_cell_length_b                 5.96000
_cell_length_c                 34.40000
_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,2x-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,z+1/2,+1 
3 x,y,z+1/2,-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
Ru1_1 Ru 0.22200 0.55600 0.16667 1
Ru1_2 Ru 0.55600 0.55600 0.00000 1
Ru2_1 Ru 0.38900 0.22200 0.16667 1
Ru2_2 Ru 0.22200 0.22200 0.00000 1
Cl1_1 Cl 0.38900 0.55600 0.45835 1
Cl1_2 Cl 0.72200 0.22200 0.62502 1
Cl1_3 Cl 0.88900 0.22200 0.79168 1
Cl2_1 Cl 0.22200 0.88900 0.45835 1
Cl2_2 Cl 0.55550 0.55500 0.62502 1
Cl2_3 Cl 0.22250 0.55600 0.79168 1
Cl3_1 Cl 0.05550 0.22200 0.45835 1
Cl3_2 Cl 0.88900 0.88900 0.62502 1
Cl3_3 Cl 0.05550 0.88900 0.79168 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_1 0.58 0.29 0.0 mx,my,mz 0.5(1) ? ?
Ru1_2 0.58 0.29 0.0 2my,my,0 0.5(1) ? ?
Ru2_1 0.58 0.29 0.0 mx,my,mz 0.5(1) ? ?
Ru2_2 -0.58 -0.29 0.0 2my,my,0 0.5(1) ? ?

