#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/26/2022

data_5yOhtAoR
_audit_creation_date            2022-11-26
_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                    "Ba3 Ni1 Ta2 O9"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        93
_citation_page_first            .
_citation_page_last             .
_citation_article_id            024412
_citation_year                  2016
_citation_DOI                   10.1103/PhysRevB.93.024412

loop_
_citation_author_name
"S. Asai"
"M. Soda"
"K. Kasatani"
"T. Ono"
"M. Avdeev"
"T. Masuda"

_temperature_position_structure         10
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  258702
_atomic_positions_source_other               .

_transition_temperature     3.2
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mH3 4 2 special primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a determination at 10K
The model was obtained restricting to the irrep mH3, but apparently without fitting the allowed combination of basis functions, fixing it by hand to a specific one. Probably the (NPD) data could be equally fit with another model of higher symmetry for the same irrep with all the spins rotated (MSG P_c31c)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
4-dim irrep along a special direction
The MSG is polar along z. Magnetic induced electric polarisation is possible, if insulator. 
;

_parent_space_group.name_H-M_alt  'P -3 m 1'
_parent_space_group.IT_number                       164
_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 1/2]

_parent_space_group.child_transform_Pp_abc  '3a,3b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '2/3a+1/3b,-1/3a+1/3b,c;8/9,7/9,0'

_space_group_magn.number_BNS  157.56
_space_group_magn.name_BNS  "P_c 3 1 m"
_space_group_magn.point_group_name  "3m1'"
_space_group_magn.point_group_number  "19.2.69"
_cell_length_a                 17.24040
_cell_length_b                 17.24040
_cell_length_c                 14.12080
_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+2/3,x-y+2/3,z,+1 
3 -x+y,-x+2/3,z,+1 
4 -y+2/3,-x+2/3,z,+1 
5 x,x-y+2/3,z,+1 
6 -x+y,y,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 
4 x,y,z+1/2,-1 
5 x+1/3,y+2/3,z+1/2,-1 
6 x+2/3,y+1/3,z+1/2,-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 0.11111 0.22222 0.33095 1
Ba1_2 Ba 0.22222 0.11111 0.66905 1
Ba1_3 Ba 0.22222 0.44444 0.66905 1
Ba2 Ba 0.00000 0.00000 0.00000 1
Ni1 Ni 0.00000 0.00000 0.25000 1
Ta1_1 Ta 0.11111 0.22222 0.08625 1
Ta1_2 Ta 0.22222 0.11111 0.91375 1
Ta1_3 Ta 0.22222 0.44444 0.91375 1
O1_1 O 0.16667 0.00000 0.00000 1
O1_2 O 0.16667 0.33333 0.00000 1
O2_1 O 0.05730 0.94270 0.16115 1
O2_2 O 0.05730 0.11460 0.16115 1
O2_3 O 0.94270 0.05730 0.83885 1
O2_4 O 0.94270 0.88540 0.83885 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
Ni1 1.86(6) 0.0 0.0 mx,0,0 1.86(6) ? ?

