#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 05/02/2021 

data_5yOhtAoR
_audit_creation_date            2021-02-05
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW LETTERS"
_citation_journal_volume        116
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            087201
_citation_year                  2016
_citation_DOI                   10.1103/PhysRevLett.116.087201

loop_
_citation_author_name
"J. Ma"
"Y. Kamiya"
"T. Hong"
"H. B. Cao"
"G. Ehlers"
"W. Tian"
"C. D. Batista"
"Z. L. Dun"
"H. D. Zhou"
"M. Matsuda"

_atomic_positions_source_database_code_ICSD  151442
_atomic_positions_source_other               .

_temperature_position_structure         10
_temperature_atom_positions             .              
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_transition_temperature  3.8
_experiment_temperature  1.7

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mK5  4  2  special  primary  1  .

_exptl_crystal_magnetic_properties_details
;
NSD unpolarized and polarized
Position structure, including cell parameters is not given. Here it is used by the one determined at 10K by another work.
Co moment magnitude is not determined. Here an arbitrary magnitude of unity is used.
There are two non-equivalent so-called 120 degrees spin arrangements on the ab plane of maximal symmetry. This is one of them. Not clear if the other alternative possible one was taken into account and was checked, or if both models are undistinguishable for the available data.
See entry #1.0.44 for a very different model proposed for this structure using NPD data.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
4-dim irrep along a special position as primary
;

_parent_space_group.name_H-M_alt  'P 6_3/m m c'
_parent_space_group.IT_number                       194
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/3 1/3 0]

_parent_space_group.child_transform_Pp_abc  '3a,3b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '-1/3a-2/3b,2/3a+1/3b,c;1/9,-1/9,1/4'

_space_group_magn.number_BNS  189.221
_space_group_magn.name_BNS  "P -6 2 m"
_cell_length_a             17.52390
_cell_length_b             17.52390
_cell_length_c             14.42830
_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+2/3,z,+1 
3 -x+y+1/3,-x,z,+1 
4 -x+y+1/3,y,-z+1/2,+1 
5 -y,-x,-z+1/2,+1 
6 x,x-y+2/3,-z+1/2,+1 
7 -x+y+1/3,-x,-z+1/2,+1 
8 x,y,-z+1/2,+1 
9 -y,x-y+2/3,-z+1/2,+1 
10 x,x-y+2/3,z,+1 
11 -x+y+1/3,y,z,+1 
12 -y,-x,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+2/3,z,+1 
3 x+2/3,y+1/3,z,+1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba1_1 Ba 0.00000 0.00000 0.25000
Ba1_2 Ba  0.00000 0.00000 0.75000
Ba2_1 Ba 0.11111 0.22222 0.91120
Ba2_2 Ba  0.22222 0.11111 0.41120
Ba2_3 Ba  0.11111 0.88889 0.91120
Co1 Co 0.00000 0.00000 0.00000
Sb1_1 Sb 0.11111 0.22222 0.15180
Sb1_2 Sb  0.22222 0.11111 0.65180
Sb1_3 Sb  0.11111 0.88889 0.15180
O1_1 O 0.16093 0.32186 0.25000
O1_2 O  0.16093 0.83907 0.25000
O1_3 O  0.83907 0.67813 0.75000
O1_4 O  0.83907 0.16093 0.75000
O2_1 O 0.05657 0.11314 0.41570
O2_2 O  0.05657 0.94343 0.41570
O2_3 O  0.94343 0.88687 0.91570
O2_4 O  0.94343 0.05657 0.91570

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 1.00000 1.00000 0.00000 mx,mx,0  1.0

