# 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:  S2Ta3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B3_oC40_39_2d_2c2d-001

# Last updated on 2024/08/01

data_S16Ta24
_pd_phase_name S16Ta24
_cell_length_a  7.4783100000
_cell_length_b  17.2220200000
_cell_length_c  5.6051100000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Aem2'
_symmetry_Int_Tables_Number  39
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  x,-y+1/2,z
  4  -x,y+1/2,z
  5  x,y+1/2,z+1/2
  6  -x,-y+1/2,z+1/2
  7  x,-y,z+1/2
  8  -x,y,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 0.3449000000 0.2500000000 0.5000000000  Biso 1.0 Ta 4 c
Ta4 1.0000000000 0.0058000000 0.2500000000 0.7654000000  Biso 1.0 Ta 4 c
S1 1.0000000000 0.1730000000 0.0398000000 0.8889000000  Biso 1.0 S 8 d
S2 1.0000000000 0.5843000000 0.1154000000 0.8917000000  Biso 1.0 S 8 d
Ta5 1.0000000000 0.2810400000 0.1661900000 0.0206000000  Biso 1.0 Ta 8 d
Ta6 1.0000000000 0.1045500000 0.1073000000 0.5144000000  Biso 1.0 Ta 8 d
