# 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 (alpha)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A2B3_mP20_14_2e_3e-003 

# Last updated on 2024/10/06

data_Bi2O3
_pd_phase_name Bi2O3
_cell_length_a  5.8496000000
_cell_length_b  8.1648000000
_cell_length_c  7.5101000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  112.9770000000
_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
Bi1 1.0000000000 0.5242000000 0.1843000000 0.3615000000  Biso 1.0 Bi 4 e
Bi2 1.0000000000 0.0404000000 0.0425000000 0.7767000000  Biso 1.0 Bi 4 e
O3  1.0000000000 0.7783000000 0.3037000000 0.7080000000  Biso 1.0 O  4 e
O4  1.0000000000 0.2337000000 0.0467000000 0.1266000000  Biso 1.0 O  4 e
O5  1.0000000000 0.2658000000 0.0294000000 0.5115000000  Biso 1.0 O  4 e
