#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/21/2022
# From files provided by V. O. Garlea

data_5yOhtAoR
_audit_creation_date            2022-01-21
_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                    "Na2 Ni2 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     30
_experiment_temperature     4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL1 6 2 special primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
The refinment was performed on the magnetic scattering obtained by subtracting 50K from 4K data.
A systematic broadening for the magnetic reflections for l non-zero is observed. 
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
The magnetic symmetry allows for ordered components along all crystallographic axes. 
However, the refinements suggest that the moment is nearly parallel to the c axis with the in-plane component evaluated to be of less than 0.05uB.
The active irrep has 3 k-vectors in its star. Multi-k arrangements of higher symmetry, which could equally fit the data, were not considered.
;

_parent_space_group.name_H-M_alt  'P 6_3/m c m'
_parent_space_group.IT_number                       193
_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 1/2]

_parent_space_group.child_transform_Pp_abc  '2a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'c,a+b,b;0,0,1/8'

_space_group_magn.number_BNS  44.234
_space_group_magn.name_BNS  "I_a m m 2"
_space_group_magn.point_group_name  "mm21'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 10.3828
_cell_length_b                 5.19141
_cell_length_c                 22.1820
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              120.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,-2x+y,-z+1/4,+1 
3 x,y,-z+1/4,+1 
4 -x,-2x+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,z+1/2,+1 
3 x,y,z+1/2,-1 
4 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
Te1 Te 0.00000 0.00000 0.00000 1.
Ni1 Ni 0.16667 0.66667 0.00000 1.
O1_1 O 0.16355 0.00000 0.29635 1.
O1_2 O 0.00000 0.32710 0.29635 1.
O1_3 O 0.83645 0.00000 0.54635 1.
O1_4 O 0.00000 0.67290 0.54635 1.
Na1_1 Na 0.17475 0.00000 0.12500 0.25
Na1_2 Na 0.00000 0.34950 0.12500 0.25
Na1_3 Na 0.82525 0.00000 0.37500 0.25
Na1_4 Na 0.00000 0.65050 0.37500 0.25
Na2_1 Na 0.16667 0.66667 0.12500 0.24
Na2_2 Na 0.33333 0.33333 0.37500 0.24

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
Ni1 0.0 0.0 1.55(6) mx,my,mz 1.55(6) ? ?

