# 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:  CuS3Ta

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3C_oP20_62_c_3c_c-002

# Last updated on 2024/08/01

data_Cu4S12Ta4
_pd_phase_name Cu4S12Ta4
_cell_length_a  9.4880000000
_cell_length_b  3.4860000000
_cell_length_c  11.7540000000
_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
Cu1 1.0000000000 0.2721900000 0.2500000000 0.7870900000  Biso 1.0 Cu 4 c
S2 1.0000000000 0.2208000000 0.2500000000 0.5964300000  Biso 1.0 S 4 c
S3 1.0000000000 0.0808300000 0.2500000000 0.9029500000  Biso 1.0 S 4 c
S4 1.0000000000 0.0767300000 0.2500000000 0.3227200000  Biso 1.0 S 4 c
Ta5 1.0000000000 0.1078350000 0.2500000000 0.1302320000  Biso 1.0 Ta 4 c
