# 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:  BaPbO3 (C2/m)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3C_mC20_12_i_ghi_e-001

# Last updated on 2024/07/23

data_AB3C_mC20_12_i_ghi_e-001
_pd_phase_name AB3C_mC20_12_i_ghi_e-001
_cell_length_a  8.5548000000
_cell_length_b  8.4808000000
_cell_length_c  6.0118000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  134.8060000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  -x,-y,-z
  4  x,-y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-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
Pb5 1.0000000000 0.2500000000 0.2500000000  0.0000000000  Biso 1.0 Pb 4 e
O2  1.0000000000 0.0000000000 0.7235000000  0.0000000000  Biso 1.0 O  4 g
O3  1.0000000000 0.0000000000 0.2850000000  0.5000000000  Biso 1.0 O  4 h
Ba1 1.0000000000 0.2532000000 0.0000000000  0.5022000000  Biso 1.0 Ba 4 i
O4  1.0000000000 0.1926000000 0.0000000000 -0.0624000000  Biso 1.0 O 4 i
