# 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:  Bi5PbTi3O14Cl

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A6BC14D3_tP24_123_g2h_c_e2g2i_bg-001 

# Last updated on 2026/03/07

data_Bi5PbTi3O14Cl
_pd_phase_name Bi5PbTi3O14Cl
_cell_length_a  3.8937100000
_cell_length_b  3.8937100000
_cell_length_c  22.6746000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4/mmm'
_symmetry_Int_Tables_Number  123
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y,x,z
  4  y,-x,z
  5  -x,y,-z
  6  x,-y,-z
  7  y,x,-z
  8  -y,-x,-z
  9  -x,-y,-z
  10  x,y,-z
  11  y,-x,-z
  12  -y,x,-z
  13  x,-y,z
  14  -x,y,z
  15  -y,-x,z
  16  y,x,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
Ti1 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Ti 1 b
Cl2 1.0000000000 0.5000000000 0.5000000000 0.0000000000  Biso 1.0 Cl 1 c
O3  1.0000000000 0.0000000000 0.5000000000 0.5000000000  Biso 1.0 O  2 e
Bi4 1.0000000000 0.0000000000 0.0000000000 0.9126000000  Biso 1.0 Bi 2 g
O5  1.0000000000 0.0000000000 0.0000000000 0.5851000000  Biso 1.0 O  2 g
O6  1.0000000000 0.0000000000 0.0000000000 0.7636000000  Biso 1.0 O  2 g
Ti7 1.0000000000 0.0000000000 0.0000000000 0.6851000000  Biso 1.0 Ti 2 g
Bi8 1.0000000000 0.5000000000 0.5000000000 0.5969000000  Biso 1.0 Bi 2 h
Bi9 1.0000000000 0.5000000000 0.5000000000 0.8008000000  Biso 1.0 Bi 2 h
O10 1.0000000000 0.0000000000 0.5000000000 0.6700000000  Biso 1.0 O  4 i
O11 1.0000000000 0.0000000000 0.5000000000 0.8620000000  Biso 1.0 O  4 i
