# 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:  Co2TaTe2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BC2_oP40_62_2d_2c_2cd-001

# Last updated on 2024/08/01

data_Co16Ta8Te16
_pd_phase_name Co16Ta8Te16
_cell_length_a  17.7810000000
_cell_length_b  6.6080000000
_cell_length_c  6.5790000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z
  8  -x+1/2,y+1/2,z+1/2
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
Ta3 1.0000000000 0.2781500000 0.2500000000 0.6505000000  Biso 1.0 Ta 4 c
Ta4 1.0000000000 0.2348500000 0.2500000000 0.1512500000  Biso 1.0 Ta 4 c
Te5 1.0000000000 0.3931500000 0.2500000000 0.1536000000  Biso 1.0 Te 4 c
Te6 1.0000000000 0.0867000000 0.2500000000 0.6496000000  Biso 1.0 Te 4 c
Co1 1.0000000000 0.1811100000 0.0342000000 0.8451000000  Biso 1.0 Co 8 d
Co2 1.0000000000 0.1809100000 0.0329000000 0.4564000000  Biso 1.0 Co 8 d
Te7 1.0000000000 0.4062900000 0.9970400000 0.6507200000  Biso 1.0 Te 8 d
