# 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:  CCl2O3Pb2 phosgenite G75

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2C3D2_tP16_90_c_f_ce_e-001

# Last updated on 2024/08/01

data_C2Cl4O6Pb4
_pd_phase_name C2Cl4O6Pb4
_cell_length_a  8.1200000000
_cell_length_b  8.1200000000
_cell_length_c  4.4000000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P42_{1}2'
_symmetry_Int_Tables_Number  90
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y+1/2,x+1/2,z
  4  y+1/2,-x+1/2,z
  5  -x+1/2,y+1/2,-z
  6  x+1/2,-y+1/2,-z
  7  y,x,-z
  8  -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
C1 1.0000000000 0.0000000000 0.5000000000 0.5500000000  Biso 1.0 C 2 c
O3 1.0000000000 0.0000000000 0.5000000000 0.8400000000  Biso 1.0 O 2 c
O4 1.0000000000 0.1100000000 0.1100000000 0.0000000000  Biso 1.0 O 4 e
Pb5 1.0000000000 0.3400000000 0.3400000000 0.0000000000  Biso 1.0 Pb 4 e
Cl2 1.0000000000 0.2400000000 0.2400000000 0.5000000000  Biso 1.0 Cl 4 f
