# 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:  Bi2O3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B3_hP20_159_bc_2c-001

# Last updated on 2024/08/01

data_Bi8O12
_pd_phase_name Bi8O12
_cell_length_a  7.7490000000
_cell_length_b  7.7490000000
_cell_length_c  6.3020000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P31c'
_symmetry_Int_Tables_Number  159
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  y,x,z+1/2
  5  x-y,-y,z+1/2
  6  -x,-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
Bi1 1.0000000000 0.3333333333 0.6666666667 0.0000000000  Biso 1.0 Bi 2 b
Bi2 1.0000000000 0.3370033333 0.1539966667 0.0210000000  Biso 1.0 Bi 6 c
O3 1.0000000000 0.4510033333 0.0609966667 0.2870000000  Biso 1.0 O 6 c
O4 1.0000000000 0.1490033333 0.2819966667 0.0830000000  Biso 1.0 O 6 c
