#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 08/27/2021 04:02:26

data_5yOhtAoR
_audit_creation_date            2021-08-27
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic		 "barium thio-oxocobaltate"
_chemical_name_common                    "barium thio-oxocobaltate"
_chemical_formula_moiety                 'Ba Co S O'
_chemical_formula_structural             'Ba Co S O'
_chemical_formula_analytical             ?
_chemical_formula_iupac                  'Ba Co S O'
_chemical_formula_sum                    'Ba Co S O'
_chemical_formula_weight                 244.328
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Phys Rev B"
_citation_journal_volume        100
_citation_page_first            .
_citation_page_last             .
_citation_article_id            205130
_citation_year                  2019
_citation_DOI                   10.1103/PhysRevB.100.205130

loop_
_citation_author_name
"Song, Y."
"Liu, X."
"Wu, D."
"Yao, Q."
"Wen, C."
"Avdeev, M."
"Peng, R."
"Xu, H."
"Miao, J."
"Lou, X."
"Fang, Y."

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     220
_experiment_temperature     100

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mSM1 1 1 . primary 1 .

_exptl_crystal_magnetic_properties_details
;
Laue neutron single crystal diffraction.
Reinvestigation of the previously published magnetic structure, doi: 10.1021/acs.inorgchem.5b02615 (see #1.594)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
;

_parent_space_group.name_H-M_alt  'C m c m'
_parent_space_group.IT_number                       63
_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]

_parent_space_group.child_transform_Pp_abc  '2a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;1/8,1/4,0'

_space_group_magn.number_BNS  57.386
_space_group_magn.name_BNS  "P_a b c m"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 7.972
_cell_length_b                 12.73 
_cell_length_c                 6.096
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_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 
3 -x+1/4,y+1/2,-z+1/2,+1 
4 -x+1/4,-y+1/2,z+1/2,+1 
5 -x+1/4,-y+1/2,-z,+1 
6 -x+1/4,y+1/2,z,+1 
7 x,-y,z+1/2,+1 
8 x,y,-z+1/2,+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 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1 Ba 0 0.38663(6)  0.25 1
Co1 Co 0 0.09522(11) 0.25 1
S1  S  0 0.69136(12) 0.25 1
O1  O  0 0           0    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
Co1 0.0 0.0 3.017(15) 0,0,mz  3.017(15)
