# 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:  O3TeTl2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3BC2_oP48_50_3m_m_2m-001

# Last updated on 2024/08/01

data_O24Te8Tl16
_pd_phase_name O24Te8Tl16
_cell_length_a  11.0940438033
_cell_length_b  16.6460657248
_cell_length_c  5.2417206962
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pban'
_symmetry_Int_Tables_Number  50
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z
  3  -x+1/2,y,-z
  4  x,-y+1/2,-z
  5  -x,-y,-z
  6  x+1/2,y+1/2,-z
  7  x+1/2,-y,z
  8  -x,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
O1 1.0000000000 0.0515000000 0.8152000000 0.2380000000  Biso 1.0 O 8 m
O2 1.0000000000 0.6020000000 0.5567000000 0.3150000000  Biso 1.0 O 8 m
O3 1.0000000000 0.6040000000 0.8447000000 0.1160000000  Biso 1.0 O 8 m
Te4 1.0000000000 0.6128600000 0.6626600000 0.2344000000  Biso 1.0 Te 8 m
Tl5 1.0000000000 0.1196400000 0.6683900000 0.2479000000  Biso 1.0 Tl 8 m
Tl6 1.0000000000 0.6318300000 0.0041200000 0.2439000000  Biso 1.0 Tl 8 m
