# 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:  Hf10S3Ta3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A11B3C2_cI64_197_cdf_e_c-001

# Last updated on 2024/08/01

data_Hf44S12Ta8
_pd_phase_name Hf44S12Ta8
_cell_length_a  10.8320000000
_cell_length_b  10.8320000000
_cell_length_c  10.8320000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I23'
_symmetry_Int_Tables_Number  197
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x,y,-z
  4  x,-y,-z
  5  z,x,y
  6  z,-x,-y
  7  -z,-x,y
  8  -z,x,-y
  9  y,z,x
  10  -y,z,-x
  11  y,-z,-x
  12  -y,-z,x
  13  x+1/2,y+1/2,z+1/2
  14  -x+1/2,-y+1/2,z+1/2
  15  -x+1/2,y+1/2,-z+1/2
  16  x+1/2,-y+1/2,-z+1/2
  17  z+1/2,x+1/2,y+1/2
  18  z+1/2,-x+1/2,-y+1/2
  19  -z+1/2,-x+1/2,y+1/2
  20  -z+1/2,x+1/2,-y+1/2
  21  y+1/2,z+1/2,x+1/2
  22  -y+1/2,z+1/2,-x+1/2
  23  y+1/2,-z+1/2,-x+1/2
  24  -y+1/2,-z+1/2,x+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
Hf1 1.0000000000 0.3399000000 0.3399000000 0.3399000000  Biso 1.0 Hf 8 c
Ta5 1.0000000000 0.0971000000 0.0971000000 0.0971000000  Biso 1.0 Ta 8 c
Hf2 1.0000000000 0.3368000000 -0.0000000000 -0.0000000000  Biso 1.0 Hf 12 d
S4 1.0000000000 0.6730000000 0.5000000000 -0.0000000000  Biso 1.0 S 12 e
Hf3 1.0000000000 0.7964000000 0.7816000000 0.5671000000  Biso 1.0 Hf 24 f
