#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 06/05/2024
# Co1_2 moment corrected on 09/11/2024

data_5yOhtAoR
_audit_creation_date            06/05/2024
_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                    "Co1 Ta3 S6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

_citation_journal_abbrev        "Nature Physics"
_citation_journal_volume        19
_citation_page_first            961
_citation_page_last             968
_citation_article_id            .
_citation_year                  2023
_citation_DOI                   10.1038/s41567-023-02017-3

loop_
_citation_author_name
"H. Takagi"
"R. Takagi"
"S. Minami"
"T. Nomoto"
"K. Ohishi"
"M.-T. Suzuki"
"Y. Yanagi"
"M. Hirayama"
"N. D. Khanh"
"K. Karube"
"H. Saito"
"D. Hashizume"
"R. Kiyanagi"
"Y. Tokura"
"R. Arita"
"T. Nakajima"
"S. Seki"

_temperature_position_structure         45
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  24
_experiment_temperature  5.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM4 3 1 special-2 primary 1 .
mM2 3 1 special-2 primary 2 .
mGM2 1 1 . secondary 1 no

_exptl_crystal_magnetic_properties_details
;
NSD
Position structure from a determination at 45K
See also Park et al., Nature Communications (2023) 14:8346 (DOI:10.1038/s41467-023-43853-4) for a similar structure, but lacking quantitative information.
;

_active_magnetic_irreps_details
;
3k magnetic structure
two primary irreps along a special direction (specific combination of the three k-vector modulations)
FM along z is symmetry allowed (secondary irrep mGM2)
;

_parent_space_group.name_H-M_alt  'P  6_3  2  2'
_parent_space_group.IT_number                       182
_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 0]
k2 [1/2 1/2 0]
k3 [0 1/2 0]

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

_space_group_magn.number_BNS  150.27
_space_group_magn.name_BNS  "P 3 2' 1"
_space_group_magn.point_group_name  "32'"
_space_group_magn.point_group_number  "18.3.67"
_cell_length_a             11.4800
_cell_length_b             11.4800
_cell_length_c             11.9300
_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 -y,x-y,z,+1 
3 -x+y,-x,z,+1 
4 x-y,-y,-z,-1 
5 y,x,-z,-1 
6 -x,-x+y,-z,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,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
Co1_1 Co 0.6667 0.3333 0.2500 0.92
Co1_2 Co 0.3333 0.1667 0.7500 0.92
Ta1_1 Ta 0.6667 0.3333 0.5009 1.
Ta1_2 Ta 0.3333 0.1667 0.0009 1.
Ta1_3 Ta 0.3333 0.1667 0.4991 1.
Ta1_4 Ta 0.6667 0.3333 0.9991 1.
Ta2_1 Ta 0.0000 0.0000 0.0000 1.
Ta2_2 Ta 0.0000 0.0000 0.5000 1.
Ta2_3 Ta 0.5000 0.0000 0.0000 1.
Ta2_4 Ta 0.5000 0.0000 0.5000 1.
S1_1 S 0.1673 0.0003 0.1316 1.
S1_2 S 0.4997 0.1670 0.1316 1.
S1_3 S 0.3331 0.8328 0.1316 1.
S1_4 S 0.8328 0.9997 0.6316 1.
S1_5 S 0.5003 0.8331 0.6316 1.
S1_6 S 0.6670 0.1673 0.6316 1.
S1_7 S 0.6673 0.0003 0.1316 1.
S1_8 S 0.3328 0.9997 0.6316 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
Co1_1 0.0000 0.0000 1.6000 0,0,mz 1.6 ? ?
Co1_2 1.56 0.78 -0.53333 mx,my,mz 0.94 ? ?

