#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/21/2023
# From a file provided by O. Garlea

data_5yOhtAoR
_audit_creation_date            2023-09-21
_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                    "Ba Ni Te2 O7"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Phys. Rev. Materials"
_citation_journal_volume        7
_citation_page_first            .
_citation_page_last             .
_citation_article_id            094404
_citation_year                  2023
_citation_DOI                   10.1103/PhysRevMaterials.7.094404

loop_
_citation_author_name
"X. Chen"
"Y. Gao"
"M. Liu" 
"T. Zou" 
"V. O. Garlea"
"C. dela Cruz"
"Z. Liu"
"W. Niu"
"L. Tan"
"G. Zhou" 
"F. Liu" 
"S. Zheng" 
"Z. Ma"
"X. Wang"
"H. Li" 
"S. Dong" 
"J.-M. Liu"

_temperature_position_structure         20
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            1.7

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     5.4
_experiment_temperature     1.7

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mT1 2 2 special primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep along a special direction
Polar along c 
;

_parent_space_group.name_H-M_alt  'A m a 2'
_parent_space_group.IT_number                       40
_parent_space_group.transform_Pp_abc  '2a,b,c;0,0,0'

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

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


_space_group_magn.number_BNS  5.16
_space_group_magn.name_BNS  "C_c 2"
_space_group_magn.point_group_name  "21'"
_space_group_magn.point_group_number  "3.2.7"
_cell_length_a                 11.1241
_cell_length_b                 15.0898
_cell_length_c                 7.26156
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              90.0000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,-y,z,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y+1/2,z+1/2,+1 
3 x+1/2,y,z,-1 
4 x,y+1/2,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
Ba Ba 0.12500 0.20756 0.87183 1
Te1 Te 0.12500 0.42237 0.61242 1
Te2 Te 0.12500 0.42929 0.13113 1
Ni Ni 0.12500 0.62107 0.85921 1
O1 O 0.12500 0.36331 0.36570 1
O2_1 O 0.49630 0.35573 0.06083 1
O2_2 O 0.74630 0.64427 0.06083 1
O3 O 0.12500 0.48752 0.83636 1
O4_1 O 0.00376 0.34484 0.67939 1
O4_2 O 0.25376 0.65516 0.67939 1
O5_1 O 0.00000 0.00000 0.99256 1
O5_2 O 0.25000 0.00000 0.99256 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
Ni -0.4(1) 1.15(5) 1.3(1) mx,my,mz 1.8(1) ? ?

