# 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:  S3Tl4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B4_mP28_14_3e_4e-001

# Last updated on 2024/08/01

data_S12Tl16
_pd_phase_name S12Tl16
_cell_length_a  7.7570000000
_cell_length_b  13.0300000000
_cell_length_c  7.9720000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  103.9900000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-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 0.0830000000 0.6430000000 0.9400000000  Biso 1.0 S 4 e
S2 1.0000000000 0.5400000000 0.7540000000 0.7690000000  Biso 1.0 S 4 e
S3 1.0000000000 0.2160000000 0.5450000000 0.4700000000  Biso 1.0 S 4 e
Tl4 1.0000000000 0.3350000000 0.7309000000 0.4680000000  Biso 1.0 Tl 4 e
Tl5 1.0000000000 0.8726000000 0.6866000000 0.5879000000  Biso 1.0 Tl 4 e
Tl6 1.0000000000 0.8845000000 0.9426000000 0.7074000000  Biso 1.0 Tl 4 e
Tl7 1.0000000000 0.5567000000 0.0000000000 0.2858000000  Biso 1.0 Tl 4 e
