#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:06:40
# Database entry: 1.27 TaFe1+yTe3
# Cif-like file for the case 1.27


data_5yOhtAoR
_audit_creation_date            2017-11-19
_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                    'Ta Fe1 +y Te3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        85
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            214404
_citation_year                  2012
_citation_DOI                   10.1103/physrevb.85.214404

loop_
_citation_author_name
"X. Ke"
"B. Qian"
"H. Cao"
"J. Hu"
"G.C. Wang"
"Z.Q. Mao"





_atomic_positions_source_database_code_ICSD   80753
_atomic_positions_source_other               .

_transition_temperature     178
_experiment_temperature     5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA1- 1 1 . primary . .

_exptl_crystal_magnetic_properties_details
;
NSD
magnetic moments oriented along (1,0,-1).
moduli 2.1 and 2.6 for Fe1 and Fe2.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
;

_parent_space_group.name_H-M_alt  'P  2_1/m'
_parent_space_group.IT_number                       11
_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  '1/2a+1/2c,b,-a;3/4,0,0'


_space_group_magn.number_BNS  14.82
_space_group_magn.name_BNS  "P_c  2_1/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 14.85240
_cell_length_b                 3.63740
_cell_length_c                 19.98500
_cell_angle_alpha              90.00
_cell_angle_beta               109.17
_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+1/2,y+1/2,-z+1/2,+1
3 -x+1/2,-y,-z,+1
4 x,-y+1/2,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+1/2,+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
Ta1 Ta 0.33301 0.25000 0.09972 1.0
Fe1 Fe 0.05720 0.25000 0.29445 1.0
Fe2 Fe 0.36630 0.25000 0.25300 0.172
Te1 Te 0.03039 0.25000 0.15677 1.0
Te2 Te 0.14116 0.25000 0.00138 1.0
Te3 Te 0.24179 0.25000 0.32950 1.0

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Fe1 1.1 0.0 -1.5 mx,0,mz
Fe2 -1.35 0.0 1.8 mx,0,mz

