#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/20/2022
# From files provided by V. O. Garlea

data_5yOhtAoR
_audit_creation_date            2022-01-20
_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 Co2 Te O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

_citation_journal_abbrev        "Phys. Rev. B"
_citation_journal_volume        104
_citation_page_first            184415-1
_citation_page_last             184415-11
_citation_article_id            .
_citation_year                  2021
_citation_DOI                   10.1103/PhysRevB.104.184415

loop_
_citation_author_name
"A. M. Samarakoon"
"Q. Chen"
"H. Zhou,"
"V. O. Garlea"

_temperature_position_structure         50
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     25
_experiment_temperature     4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM2 3 1 . primary 4 .

_exptl_crystal_magnetic_properties_details
;
NPD
The refinment was performed on the pure magnetic scattering obtained by subtracting 50K from 4K data.
A systematic broadening for the magnetic reflections with l non-zero is observed. This was
described using an anisotropic microstrain broadening model.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
The magnetic symmetry allows for an out of plane "mc" component that has been ignored in previous reports. 
This component is expected in the context of the Kitaev-type anisotropic bond-directional couplings model proposed for this system.
An unconstrained refinement of the small mc components of the two distinct Co positions was not possible, and they 
were constrained to be equal.
The irrep has 3 k-vectors in its star. Multi-k arrangements involving more than one k-vector of the irrep, which can equally fit the data were not considered.  
;

_parent_space_group.name_H-M_alt  'P 6_3 2 2'
_parent_space_group.IT_number                       182
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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

_space_group_magn.number_BNS  19.29
_space_group_magn.name_BNS  "P_C 2_1 2_1 2_1"
_space_group_magn.point_group_name  "2221'"
_space_group_magn.point_group_number  "6.2.18"
_cell_length_a                 10.5174
_cell_length_b                 5.2587
_cell_length_c                 11.1699
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              120.000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,-2x+y,-z,-1 
3 x,2x-y,-z+1/2,-1 
4 -x,-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,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
Co1 Co 0.00000 0.00000 0.25000 1.00000
Co2 Co 0.16667 0.66667 0.75000 1.00000
Te1 Te 0.16667 0.66667 0.25000 1.00000
O1_1 O 0.32160 0.97480 0.34520 1.00000
O1_2 O 0.51260 0.66840 0.34520 1.00000
O1_3 O 0.16580 0.35680 0.34520 1.00000
Na1_1 Na 0.12000 0.65000 0.97400 0.093
Na1_2 Na 0.67500 0.59000 0.97400 0.093
Na1_3 Na 0.20500 0.76000 0.97400 0.093
Na2_1 Na 0.00000 0.00000 0.00000 0.370
Na3_1 Na 0.35100 0.06600 0.99400 0.258
Na3_2 Na 0.96700 0.63600 0.99400 0.258
Na3_3 Na 0.68200 0.29800 0.99400 0.258

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
Co1 0.0 2.07(7) 0.5(2) 0,my,mz 2.1(1) ? ?
Co2 0.0 -1.95(10) 0.5(2) 0,my,mz 2.0(1) ? ?

