#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 08/06/2024

data_5yOhtAoR
_audit_creation_date            2024-08-06
_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                    "Mn3 Si2 Te6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        106
_citation_page_first            .
_citation_page_last             .
_citation_article_id            L180402
_citation_year                  2022
_citation_DOI                   10.1103/PhysRevB.106.L180402

loop_
_citation_author_name
"F. Ye"
"M. Matsuda"
"Z. Morgan"
"T. Sherline"
"Y. Ni"
"H. Zhao"
"G. Cao"

_temperature_position_structure         40
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     78
_experiment_temperature     5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3+ 2 2 special primary 3 .
mGM2+ 1 1 . secondary 2 yes

_exptl_crystal_magnetic_properties_details
;
NSD
Position structure at 40K
Ferrimagnetic on the plane perpendicular to the (1,2,0) direction
Some of the figures in the article are inconsistent with regard to the position of non-magnetic atoms reported in the suplemental material of the same article. This latter have been assumed correct.
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep along a special direction as primery irrep
A secondary irrep is MSG-allowed and is present in the model (z component of the magnetic moments)
;

_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 [0 0 0]

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


_space_group_magn.number_BNS  15.89
_space_group_magn.name_BNS  "C 2'/c'"
_space_group_magn.point_group_name  "2'/m'"
_space_group_magn.point_group_number  "5.5.16"
_cell_length_a                 7.01960
_cell_length_b                 7.01960
_cell_length_c                 14.14190
_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,-y,-z,+1 
3 -x+y,y,-z+1/2,-1 
4 x-y,-y,z+1/2,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,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
Mn1 Mn 0.33333 0.66667 0.00191 1
Mn2 Mn 0.33333 0.66667 0.25000 1
Si1 Si 0.00000 0.00000 0.41810 1
Te1_1 Te 0.34607 0.34149 0.37169 1
Te1_2 Te 0.65851 0.00458 0.37169 1
Te1_3 Te 0.99542 0.65393 0.37169 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 -3.42(9) 1.50(8) 0.95(3) mx,my,mz 4.55(3) ? ?
Mn2 4.13(8) 0.0 -0.73(3) mx,0,mz 4.20(3) ? ?

