#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/20/2017 13:33:17
# Database entry: 1.193 CrTe3
# Cif-like file for the case 1.193


data_5yOhtAoR
_audit_creation_date            2017-11-20
_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                    'Cr Te3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        95
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            144421
_citation_year                  2017
_citation_DOI                   10.1103/PhysRevB.95.144421

loop_
_citation_author_name
"M.A. McGuire"
"V.O. Garlea"
"KC Santosh"
"V.R. Cooper"
"J. Yan"
"H. Cao"
"B.C. Sales"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     55
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mE1-E2- 2 2 general primary 12 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
k-maximal magnetic symmetry (2 possible)
1 single active irrep
;

_parent_space_group.name_H-M_alt  'P  2_1/c'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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


_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S  -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 15.76000
_cell_length_b                 22.16800
_cell_length_c                 23.03600
_cell_angle_alpha              90.00
_cell_angle_beta               118.46
_cell_angle_gamma              90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -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,y+1/2,z+1/2,+1
3 x+1/2,y,z+1/2,+1
4 x+1/2,y+1/2,z,+1
5 x,y,z+1/2,-1
6 x,y+1/2,z,-1
7 x+1/2,y,z,-1
8 x+1/2,y+1/2,z+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr1_1 Cr 0.00400 0.25150 0.08500 1
Cr1_2 Cr 0.99600 0.50150 0.16500 1
Cr2_1 Cr 0.01100 0.11650 0.00400 1
Cr2_2 Cr 0.98900 0.36650 0.24600 1
Te1_1 Te 0.10050 0.31000 0.19900 1
Te1_2 Te 0.89950 0.56000 0.05100 1
Te2_1 Te 0.11450 0.29950 0.03650 1
Te2_2 Te 0.88550 0.54950 0.21350 1
Te3_1 Te 0.13900 0.08650 0.21650 1
Te3_2 Te 0.86100 0.33650 0.03350 1
Te4_1 Te 0.13750 0.16300 0.12300 1
Te4_2 Te 0.86250 0.41300 0.12700 1
Te5_1 Te 0.14550 0.02950 0.04750 1
Te5_2 Te 0.85450 0.27950 0.20250 1
Te6_1 Te 0.39750 0.19300 0.13250 1
Te6_2 Te 0.60250 0.44300 0.11750 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
Cr1_1 2.1 0.7 1.1 mx,my,mz
Cr1_2 2.1 0.7 1.1 mx,my,mz
Cr2_1 -2.1 -0.7 -1.1 mx,my,mz
Cr2_2 -2.1 -0.7 -1.1 mx,my,mz

