#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 05/04/2021


data_5yOhtAoR
_audit_creation_date            05/04/2021
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        16
_citation_page_first            8923
_citation_page_last             8935
_citation_article_id            ?
_citation_year                  2004
_citation_DOI                   10.1088/0953-8984/16/49/009

loop_
_citation_author_name
"Y. Doi"
"Y. Hinatsu"
"K. Ohoyama"

_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  2.3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mK3  2  1  special  primary  1  .
mK5  4  2  special  primary  1  .
mGM4+ 1 1  .  secondary 1  no
mGM6+ 2 2  special secondary 1 no
mK6  4 2   special secondary 1  no


_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 10K
120 degrees rotation of consecutive moments on the ab plane. The plane of the 120 degrees rotation includes the c axis but its relative orientation with respect to the propagation vector is undetermined. The chosen orientation here (along a of the parent space group) maximizes the symmetry of the system. The other non-equivalent direction that maximizes the symmetry is (1,2,0) in the parent setting (or equivalent directions), with a different MSG: C22'2_1' (N. 20.34). 
Although these two alternative models are undistinguishable by NPD data, they must exhibitquite different macroscopic properties: the C22'2_1' model reproduced here is non-polar, while the Cm'c2_1' model is polar along c, which implies that some magnetically induced spontaneous polarization along this direction can exist.
Polar along c. 
Weak FM to be expected along the (1,2,0) direction in the parent setting, and symmetry equivalent directions in the twin-domain arrangements.
See entry #1.0.45 for a completely different model proposed for this phase with the moments on the ab plane and hexagonal symmetry.
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two irreps as primary, i.e. two order parameters in the sense of Landau theory are present. One for the spin arrangement along c and another one for the one on the basal plane. 
Many secondary irreps allowed, but not present.
;

_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'

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

_space_group_magn.number_BNS  36.174
_space_group_magn.name_BNS  "C m' c 2_1'"
_cell_length_a             10.1174
_cell_length_b             10.1174
_cell_length_c             14.4283
_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,z+1/2,+1 
3 -x,-y,z+1/2,-1 
4 y,x,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
Ba1_1 Ba 0.0000 0.0000 0.2500 1
Ba1_2 Ba 0.3333 0.6667 0.2500 1
Ba2_1 Ba 0.3333 0.3333 0.9112 1
Ba2_2 Ba 0.3333 0.0000 0.4112 1
Ba2_3 Ba 0.3333 0.0000 0.0888 1
Ba2_4 Ba 0.3333 0.3333 0.5888 1
Co1_1 Co 0.0000 0.0000 0.0000 1
Co1_2 Co 0.3333 0.6667 0.0000 1
Sb1_1 Sb 0.3333 0.3333 0.1518 1
Sb1_2 Sb 0.3333 0.0000 0.6518 1
Sb1_3 Sb 0.3333 0.0000 0.8482 1
Sb1_4 Sb 0.3333 0.3333 0.3482 1
O1_1 O 0.4828 0.4828 0.2500 1
O1_2 O 0.5172 0.0000 0.2500 1
O1_3 O 0.8161 0.1495 0.2500 1
O1_4 O 0.8505 0.6667 0.2500 1
O1_5 O 0.3333 0.1839 0.2500 1
O2_1 O 0.1697 0.1697 0.4157 1
O2_2 O 0.8303 0.0000 0.4157 1
O2_3 O 0.1697 0.0000 0.5843 1
O2_4 O 0.8303 0.8303 0.5843 1
O2_5 O 0.5030 0.8364 0.4157 1
O2_6 O 0.1636 0.6667 0.4157 1
O2_7 O 0.3333 0.4970 0.4157 1
O2_8 O 0.5030 0.6667 0.5843 1
O2_9 O 0.1636 0.4970 0.5843 1
O2_10 O 0.3333 0.8364 0.5843 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_1 0.0000 0.0000 1.35(4) mx,mx,mz  1.35(4)
Co1_2 0.675 -0.675 -0.675 mx,my,mz    1.35

