# 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_mP24_14_3e_e_2e-001

# Last updated on 2024/08/01

data_O12Te4Tl8
_pd_phase_name O12Te4Tl8
_cell_length_a  8.9752000000
_cell_length_b  4.8534000000
_cell_length_c  11.8840000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  109.6700000000
_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
O1 1.0000000000 0.3843000000 0.7000000000 0.1583000000  Biso 1.0 O 4 e
O2 1.0000000000 0.0933000000 0.6970000000 0.2015000000  Biso 1.0 O 4 e
O3 1.0000000000 0.1704000000 0.1350000000 0.0739000000  Biso 1.0 O 4 e
Te4 1.0000000000 0.1677000000 0.7503000000 0.0750000000  Biso 1.0 Te 4 e
Tl5 1.0000000000 0.4948000000 0.2352000000 0.1160000000  Biso 1.0 Tl 4 e
Tl6 1.0000000000 0.8106000000 0.7322000000 0.1867000000  Biso 1.0 Tl 4 e
