# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL - DUKE UNIVERSITY
# Part 1 (2017) doi: 10.1016/j.commatsci.2017.01.017
# Part 2 (2018) doi: 10.1016/j.commatsci.2018.10.043
# Part 3 (2021) doi: 10.1016/j.commatsci.2021.110450
# Part 4 (2024) doi: 10.1016/j.commatsci.2024.112988
# Chemical Composition:  Ta21Te13

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A21B13_hP136_183_abc3d6e2f_2ab3d5e-001

# Last updated on 2024/08/01

data_Ta84Te52
_pd_phase_name Ta84Te52
_cell_length_a  19.5000000000
_cell_length_b  19.5000000000
_cell_length_c  10.3000000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6mm'
_symmetry_Int_Tables_Number  183
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -x,-y,z
  5  y,-x+y,z
  6  x-y,x,z
  7  -y,-x,z
  8  -x+y,y,z
  9  x,x-y,z
  10  y,x,z
  11  x-y,-y,z
  12  -x,-x+y,z
loop_
 _atom_site_label
 _atom_site_occupancy
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_B_iso_or_equiv
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
Ta1 1.0000000000 0.0000000000 0.0000000000 0.6770000000  Biso 1.0 Ta 1 a
Te15 1.0000000000 0.0000000000 0.0000000000 0.9400000000  Biso 1.0 Te 1 a
Te16 1.0000000000 0.0000000000 0.0000000000 0.4200000000  Biso 1.0 Te 1 a
Ta2 1.0000000000 0.3333400000 0.6666700000 0.4840000000  Biso 1.0 Ta 2 b
Te17 1.0000000000 0.3333400000 0.6666700000 0.9400000000  Biso 1.0 Te 2 b
Ta3 1.0000000000 0.5000000000 -0.0000000000 0.3940000000  Biso 1.0 Ta 3 c
Ta4 1.0000000000 0.7350000000 0.0000000000 0.5990000000  Biso 1.0 Ta 6 d
Ta5 1.0000000000 0.8550000000 -0.0000000000 0.8040000000  Biso 1.0 Ta 6 d
Ta6 1.0000000000 0.5710000000 -0.0000000000 0.6420000000  Biso 1.0 Ta 6 d
Te18 1.0000000000 0.6800000000 -0.0000000000 0.8440000000  Biso 1.0 Te 6 d
Te19 1.0000000000 0.5960000000 -0.0000000000 0.1860000000  Biso 1.0 Te 6 d
Te20 1.0000000000 0.7980000000 -0.0000000000 0.3670000000  Biso 1.0 Te 6 d
Ta10 1.0000000000 0.9170000000 0.0830000000 0.5720000000  Biso 1.0 Ta 6 e
Ta11 1.0000000000 0.8380000000 0.1620000000 0.4900000000  Biso 1.0 Ta 6 e
Ta12 1.0000000000 0.7500000000 0.2500000000 0.4620000000  Biso 1.0 Ta 6 e
Ta7 1.0000000000 0.5780000000 0.4220000000 0.5540000000  Biso 1.0 Ta 6 e
Ta8 1.0000000000 0.7140000000 0.2860000000 0.7210000000  Biso 1.0 Ta 6 e
Ta9 1.0000000000 0.8550000000 0.1450000000 0.7610000000  Biso 1.0 Ta 6 e
Te21 1.0000000000 0.8870000000 0.1130000000 0.0110000000  Biso 1.0 Te 6 e
Te22 1.0000000000 0.7780000000 0.2220000000 0.9090000000  Biso 1.0 Te 6 e
Te23 1.0000000000 0.5670000000 0.4330000000 0.8170000000  Biso 1.0 Te 6 e
Te24 1.0000000000 0.8020000000 0.1980000000 0.2480000000  Biso 1.0 Te 6 e
Te25 1.0000000000 0.6050000000 0.3950000000 0.3000000000  Biso 1.0 Te 6 e
Ta13 1.0000000000 0.2840000000 0.4280000000 0.6810000000  Biso 1.0 Ta 12 f
Ta14 1.0000000000 0.3310000000 0.4150000000 0.4190000000  Biso 1.0 Ta 12 f
