#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/31/2022

data_5yOhtAoR
_audit_creation_date            2022-10-31
_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 Mn1 Te1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Chem. Mater."
_citation_journal_volume        32
_citation_page_first            7070
_citation_page_last             7079
_citation_article_id            .
_citation_year                  2020
_citation_DOI                   10.1021/acs.chemmater.0c02971

loop_
_citation_author_name
"O. H. J. Mustonen"
"C. E. Pughe"
"H. C. Walker"
"H. M. Mutch"
"G. B. G. Stenning"
"F. C. Coomer"
"E. J. Cussen"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  19354
_atomic_positions_source_other               .

_transition_temperature     20
_experiment_temperature     2.1

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX5+ 6 2 special primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
The direction of the moments on the xy plane is undetermined. The direction along a was arbitrarily chosen. It is a direction yielding one of the two possible maximal symmetries.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim small irrep along a special direction
The active irrep has 3 k-vectors. Multi-k spin arrangements according to these three vectors could equally fit the data
;

_parent_space_group.name_H-M_alt  'F m -3 m'
_parent_space_group.IT_number                       225
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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

_space_group_magn.number_BNS  64.480
_space_group_magn.name_BNS  "C_A m c a"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 8.20660
_cell_length_b                 8.20660
_cell_length_c                 8.20660
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 x,-y,-z,+1 
3 -x+1/2,y,-z+1/2,+1 
4 -x+1/2,-y,z+1/2,+1 
5 -x,-y,-z,+1 
6 -x,y,z,+1 
7 x+1/2,-y,z+1/2,+1 
8 x+1/2,y,-z+1/2,+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 
3 x,y+1/2,z+1/2,-1 
4 x+1/2,y,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 Ba 0.25000 0.25000 0.25000 1.
Mn1 Mn 0.00000 0.00000 0.00000 1
Te1 Te 0.50000 0.50000 0.50000 1
O1_1 O 0.26455 0.00000 0.00000 1
O1_2 O 0.00000 0.26455 0.00000 1
O1_3 O 0.00000 0.00000 0.26455 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
Mn1 4.34(3) 0.0 0.0 mx,0,0 4.34(3) ? ?

