# 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:  Bi2O5Te smirnite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B5C_oC64_39_2cd_ac4d_d-001

# Last updated on 2024/08/01

data_Bi16O40Te8
_pd_phase_name Bi16O40Te8
_cell_length_a  11.6020000000
_cell_length_b  16.4610000000
_cell_length_c  5.5230000000
_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
O4 1.0000000000 0.0000000000 0.0000000000 0.3040000000  Biso 1.0 O 4 a
Bi1 1.0000000000 0.6247000000 0.2500000000 0.5063000000  Biso 1.0 Bi 4 c
Bi2 1.0000000000 0.8774000000 0.2500000000 0.0212000000  Biso 1.0 Bi 4 c
O5 1.0000000000 0.7940000000 0.2500000000 0.3300000000  Biso 1.0 O 4 c
Bi3 1.0000000000 0.8919000000 0.0855000000 0.4767000000  Biso 1.0 Bi 8 d
O6 1.0000000000 0.7690000000 0.0420000000 0.1400000000  Biso 1.0 O 8 d
O7 1.0000000000 0.5710000000 0.1490000000 0.2090000000  Biso 1.0 O 8 d
O8 1.0000000000 0.9710000000 0.1580000000 0.1600000000  Biso 1.0 O 8 d
O9 1.0000000000 0.7000000000 0.1610000000 0.7800000000  Biso 1.0 O 8 d
Te10 1.0000000000 0.6336000000 0.0804000000 0.0000000000  Biso 1.0 Te 8 d
