#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 25/10/2020

data_5yOhtAoR
_audit_creation_date            2020-10-25
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Physical Review B"
_citation_journal_volume        102
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            094433
_citation_year                  2020
_citation_DOI                   10.1103/PhysRevB.102.094433

loop_
_citation_author_name
"E.A. Zvereva"
"G.V. Raganyan"
"T.M. Vasilchikova"
"V.B. Nalbandyan"
"D.A. Gafurov"
"E.L. Vavilova"
"K.V. Zakharov"
"H.-J. Koo"
"V.Y. Pomjakushin"
"A.E. Susloparova"
"A.I. Kurbakov"
"A.N. Vasiliev"
"M.-H. Whangbo"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               "Nalbandyan et al., Inorg. Chem. 58, 5524 (2019)"

_transition_temperature  8.5
_experiment_temperature  1.6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mK1 2  1  special  primary  1  .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure here  from a model at 298K, except for the unit cell parameters that are taken from the reference.
Reported Mn moment components are inconsistent with the reported moment modulus. The mx component has been assumed correct and the other values corrected accordingly.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (6 possible)
2-dim irrep along a special direction as primary
No secondary irrep allowed
;

_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 0]

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



_space_group_magn.number_BNS  165.91
_space_group_magn.name_BNS  "P -3 c 1"
_cell_length_a             15.0342(5)
_cell_length_b             15.0342(9)
_cell_length_c             9.4915
_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 -y+2/3,x-y+1/3,z,+1
3 -x+y+1/3,-x+2/3,z,+1
4 x,x-y+1/3,-z+1/2,+1
5 -x+y+1/3,y,-z+1/2,+1
6 -y+2/3,-x+2/3,-z+1/2,+1
7 -x+2/3,-y+2/3,-z,+1
8 y,-x+y+1/3,-z,+1
9 x-y+1/3,x,-z,+1
10 -x+2/3,-x+y+1/3,z+1/2,+1
11 x-y+1/3,-y+2/3,z+1/2,+1
12 y,x,z+1/2,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/3,y+2/3,z,+1
3 x+2/3,y+1/3,z,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 Mn 0.22222 0.11111 0.25000
Li1 Li 0.11111 0.22222 0.05680
Te1_1 Te 0.00000 0.00000 0.25000
Te1_2 Te  0.00000 0.66667 0.25000
O1_1 O 0.01523 0.23323 0.63640
O1_2 O  0.76677 0.98477 0.86360
O1_3 O  0.01523 0.89990 0.63640

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
Mn1 0.68(2) 1.36 0.00000 mx,2mx,0  1.18


