#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/01/2022

data_5yOhtAoR
_audit_creation_date            2022-11-01
_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 W1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW MATERIALS"
_citation_journal_volume        4
_citation_page_first            .
_citation_page_last             .
_citation_article_id            014408
_citation_year                  2020
_citation_DOI                   10.1103/PhysRevMaterials.4.014408

loop_
_citation_author_name
"H. Mutch"
"O. Mustonen"
"H. C. Walker"
"P. J. Baker"
"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  .
_atomic_positions_source_other               .

_transition_temperature     8(1)
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL3+ 8 2 special primary 1 .
mL2+ 4 1  .   secondary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
The direction of the moments on the plane perpendicular to the direction (1,1,1) is undetermined. By analogy with MnO, the direction (1,1,-2) was taken. This is one of the two distinct non-equivalent directions, which yields maximal symmetry.
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim small irrep along a special direction
The active irrep has 4 k-vectors in its star. This means that some multi-k arrangements involving more than one k-vector of the irrep star 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 [1/2 1/2 1/2]

_parent_space_group.child_transform_Pp_abc  '2a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/4a+1/4b-1/2c,-1/4a+1/4b,a+b+c;0,0,0'

_space_group_magn.number_BNS  15.90
_space_group_magn.name_BNS  "C_c 2/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 16.37460
_cell_length_b                 16.37460
_cell_length_c                 16.37460
_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 -y+1/2,-x+1/2,-z+1/2,+1 
3 -x,-y,-z,+1 
4 y+1/2,x+1/2,z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y+1/4,z+3/4,+1 
3 x,y+1/2,z+1/2,+1 
4 x,y+3/4,z+1/4,+1 
5 x+1/4,y,z+3/4,+1 
6 x+1/4,y+1/4,z+1/2,+1 
7 x+1/4,y+1/2,z+1/4,+1 
8 x+1/4,y+3/4,z,+1 
9 x+1/2,y,z+1/2,+1 
10 x+1/2,y+1/4,z+1/4,+1 
11 x+1/2,y+1/2,z,+1 
12 x+1/2,y+3/4,z+3/4,+1 
13 x+3/4,y,z+1/4,+1 
14 x+3/4,y+1/4,z,+1 
15 x+3/4,y+1/2,z+3/4,+1 
16 x+3/4,y+3/4,z+1/2,+1 
17 x+1/2,y+1/2,z+1/2,-1 
18 x+1/2,y+3/4,z+1/4,-1 
19 x+1/2,y,z,-1 
20 x+1/2,y+1/4,z+3/4,-1 
21 x+3/4,y+1/2,z+1/4,-1 
22 x+3/4,y+3/4,z,-1 
23 x+3/4,y,z+3/4,-1 
24 x+3/4,y+1/4,z+1/2,-1 
25 x,y+1/2,z,-1 
26 x,y+3/4,z+3/4,-1 
27 x,y,z+1/2,-1 
28 x,y+1/4,z+1/4,-1 
29 x+1/4,y+1/2,z+3/4,-1 
30 x+1/4,y+3/4,z+1/2,-1 
31 x+1/4,y,z+1/4,-1 
32 x+1/4,y+1/4,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
Mn1 Mn 0.00000 0.00000 0.00000 1
W1 W 0.25000 0.25000 0.25000 1
Ba1 Ba 0.12500 0.12500 0.12500 1
O1_1 O 0.13259 0.00000 0.00000 1
O1_2 O 0.00000 0.00000 0.13259 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 -1.837 -1.837 3.674 mx,mx,mz 4.5(1) ? ?

