#\#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                    "Ba2 Ni1 Te1 O6"
_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         15
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  258701
_atomic_positions_source_other               .

_transition_temperature     8.6
_experiment_temperature     3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mF2+ 3 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a determination at 15K
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim small irrep
The active irrep has 3 k-vector in its star. Multi-k arrangements involving more than one of the three k-vectors of the irrep, which could equally fit the data, were not considered.
;

_parent_space_group.name_H-M_alt  'R -3 m'
_parent_space_group.IT_number                       166
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 1/2 1]

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

_space_group_magn.number_BNS  14.83
_space_group_magn.name_BNS  "P_A 2_1/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 5.78390
_cell_length_b                 11.56780
_cell_length_c                 28.54010
_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 x-2y+2/3,-y+1/6,-z+1/3,+1 
3 -x,-y,-z,+1 
4 -x+2y+2/3,y+1/6,z+1/3,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/3,y+1/3,z+2/3,+1 
3 x+2/3,y+2/3,z+1/3,+1 
4 x+2/3,y+1/6,z+1/3,-1 
5 x,y+1/2,z,-1 
6 x+1/3,y+5/6,z+2/3,-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 0.00000 0.00000 0.12570 1
Ba2 Ba 0.00000 0.00000 0.28400 1
Ni1 Ni 0.00000 0.00000 0.40640 1
Te1 Te 0.00000 0.00000 0.00000 1
Te2 Te 0.00000 0.00000 0.50000 1
O1_1 O 0.15080 0.42460 0.45890 1
O1_2 O 0.15080 0.15080 0.45890 1
O2_1 O 0.17710 0.41145 0.62770 1
O2_2 O 0.17710 0.17710 0.62770 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 0.0 0.0 1.88(6) mx,2mx,mz 1.88(6) ? ?

