# 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:  STa6

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB6_mC56_15_f_6f-001

# Last updated on 2024/08/01

data_S8Ta48
_pd_phase_name S8Ta48
_cell_length_a  14.1600000000
_cell_length_b  5.2840000000
_cell_length_c  24.8184149826
_cell_angle_alpha  90.0000000000
_cell_angle_beta  148.2560069913
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z+1/2
  3  -x,-y,-z
  4  x,-y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-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
S1 1.0000000000 0.1857000000 0.6689000000 0.0437000000  Biso 1.0 S 8 f
Ta2 1.0000000000 0.2498000000 0.1567000000 0.2518000000  Biso 1.0 Ta 8 f
Ta3 1.0000000000 0.5448000000 0.4068000000 0.4547000000  Biso 1.0 Ta 8 f
Ta4 1.0000000000 0.5915000000 0.9128000000 0.4051000000  Biso 1.0 Ta 8 f
Ta5 1.0000000000 0.4598000000 0.3960000000 0.1740000000  Biso 1.0 Ta 8 f
Ta6 1.0000000000 0.3580000000 0.8975000000 0.3969000000  Biso 1.0 Ta 8 f
Ta7 1.0000000000 0.6736000000 0.9298000000 0.3173000000  Biso 1.0 Ta 8 f
