# 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_oP48_30_3c_a_7c_bc-001 

# Last updated on 2026/03/07

data_Bi5PbTi3O14Cl
_pd_phase_name Bi5PbTi3O14Cl
_cell_length_a  22.4111000000
_cell_length_b  5.4618000000
_cell_length_c  5.4940000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnc2'
_symmetry_Int_Tables_Number  30
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+1/2
  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
Cl1  1.0000000000 0.0000000000 0.0000000000 0.5130000000  Biso 1.0 Cl 2 a
Ti2  1.0000000000 0.5000000000 0.0000000000 0.0420000000  Biso 1.0 Ti 2 b
Bi3  1.0000000000 0.0855000000 0.9950000000 0.0140000000  Biso 1.0 Bi 4 c
Bi4  1.0000000000 0.4037000000 0.5040000000 0.0000000000  Biso 1.0 Bi 4 c
Bi5  1.0000000000 0.1988000000 0.4910000000 0.0090000000  Biso 1.0 Bi 4 c
O6   1.0000000000 0.4139000000 0.9500000000 0.9760000000  Biso 1.0 O  4 c
O7   1.0000000000 0.2361000000 0.0470000000 0.0240000000  Biso 1.0 O  4 c
O8   1.0000000000 0.4961000000 0.2280000000 0.3050000000  Biso 1.0 O  4 c
O9   1.0000000000 0.1380000000 0.2370000000 0.2680000000  Biso 1.0 O  4 c
O10  1.0000000000 0.3371000000 0.2370000000 0.2760000000  Biso 1.0 O  4 c
O11  1.0000000000 0.3221000000 0.7690000000 0.7300000000  Biso 1.0 O  4 c
O12  1.0000000000 0.1379000000 0.7440000000 0.7940000000  Biso 1.0 O  4 c
Ti13 1.0000000000 0.3144000000 0.9900000000 0.0450000000  Biso 1.0 Ti 4 c
