#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/23/2024 
# From a file submitted by V. Pomjakushin

data_5yOhtAoR
_audit_creation_date            2024-10-23
_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                    "Na2 Mn1 Te1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Phys Rev B"
_citation_journal_volume        105
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            064416
_citation_year                  2022
_citation_DOI                   10.1103/PhysRevB.105.064416

loop_
_citation_author_name
"A.I. Kurbakov"
"A.E. Susloparova"
"V.Y. Pomjakushin"
"Y. Skourski"
"E.L. Vavilova"
"T.M. Vasilchikova"
"G.V. Raganyan"
"A.N. Vasiliev"

_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     5.5
_experiment_temperature     1.6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mP1 2 1 . primary 2 .
mP2 2 1 . primary 2 .
mGM2+ 1 1 . . 1 no
mGM2- 1 1 . . 1 no

_exptl_crystal_magnetic_properties_details
;
For the MSG in a non-standard setting, the basis transformation used is as indicated in the paper: (3,0,0), (0,3,0), (0,0,3), so the structure can be directly compared with Fig. 9 in the publication. The transformation (2,1,0), (-1,1,0), (0,0,3); (0,0,0) to the standard setting of the MSG from the parent SG results in a unit cell 3 times smaller. The assignment of the MSG to R-3'c' in the paper was incorrect. The correct MSG is R3.1, corresponding to the magnetic structure shown in Fig. 9.
Some fractional occupnacies reported in the paper are disregarded here.
;

_active_magnetic_irreps_details
;
Two primary irreps.
;

_parent_space_group.name_H-M_alt  'P -3 1 c'
_parent_space_group.IT_number                       163
_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 1/3]

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


_space_group_magn.number_BNS  146.10
_space_group_magn.name_BNS  "R 3"
_space_group_magn.point_group_name  "3"
_space_group_magn.point_group_number  "16.1.60"
_cell_length_a                 15.3259
_cell_length_b                 15.3259
_cell_length_c                 31.5824
_cell_angle_alpha              90.0
_cell_angle_beta               90.0
_cell_angle_gamma              120.0

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

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y+1/3,z+2/3,+1 
3 x,y+2/3,z+1/3,+1 
4 x+1/3,y,z+2/3,+1 
5 x+1/3,y+1/3,z+1/3,+1 
6 x+1/3,y+2/3,z,+1 
7 x+2/3,y,z+1/3,+1 
8 x+2/3,y+1/3,z,+1 
9 x+2/3,y+2/3,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
Mn1_1 Mn 0.88889 0.77778 0.75000 1
Mn1_2 Mn 0.77778 0.88889 -0.08333 1
O1_1 O 0.01731 -0.09538 0.88259 1
O1_2 O 0.35064 0.11269 -0.04926 1
O1_3 O 0.31602 0.09538 0.78408 1
O1_4 O -0.01731 0.22065 0.71592 1
O1_5 O 0.01731 0.23796 0.88259 1
O1_6 O 0.01731 0.77935 -0.04926 1
O1_7 O -0.01731 0.76204 0.78408 1
O1_8 O 0.64936 0.88731 0.71592 1
O1_9 O 0.68398 -0.09538 0.88259 1
O1_10 O 0.01731 0.11269 -0.04926 1
O1_11 O -0.01731 0.09538 0.78408 1
O1_12 O -0.01731 0.88731 0.71592 1
Na1_1 Na 0.77778 0.88889 0.67950 1
Na1_2 Na 0.11111 0.22222 0.82050 1
Na1_3 Na 0.88889 0.77778 -0.01284 1
Na1_4 Na 0.22222 0.11111 0.84617 1
Te1_1 Te 0.00000 0.00000 0.08333 1
Te1_2 Te 0.00000 0.00000 -0.08333 1
Te1_3 Te 0.00000 0.00000 0.25000 1
Te1_4 Te 0.00000 0.00000 0.41667 1
Te1_5 Te 0.00000 0.00000 0.58333 1
Te1_6 Te 0.00000 0.00000 0.75000 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 0.35 1.95 0.0 Mx,My,Mz 1.80 ? ?
Mn1_2 -1.95 -0.35 0.0 Mx,My,Mz 1.80 ? ?

