# 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:  AsS3Tl3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3C3_oP56_61_c_3c_3c-001

# Last updated on 2024/08/01

data_As8S24Tl24
_pd_phase_name As8S24Tl24
_cell_length_a  5.6950000000
_cell_length_b  12.2050000000
_cell_length_c  21.6340000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbca'
_symmetry_Int_Tables_Number  61
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+1/2
  4  x+1/2,-y+1/2,-z
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z+1/2
  8  -x+1/2,y+1/2,z
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
As1 1.0000000000 0.4570000000 0.9475000000 0.0846000000  Biso 1.0 As 8 c
S2 1.0000000000 0.3686000000 0.1268000000 0.0901000000  Biso 1.0 S 8 c
S3 1.0000000000 0.1200000000 0.3929000000 0.1822000000  Biso 1.0 S 8 c
S4 1.0000000000 0.8478000000 0.9427000000 0.0842000000  Biso 1.0 S 8 c
Tl5 1.0000000000 0.5880000000 0.2237000000 0.6844000000  Biso 1.0 Tl 8 c
Tl6 1.0000000000 0.0872000000 0.6710000000 0.4745000000  Biso 1.0 Tl 8 c
Tl7 1.0000000000 0.0425000000 0.4305000000 0.6917000000  Biso 1.0 Tl 8 c
