# 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:  Cl8OPSb

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A8BCD_oP44_62_4c2d_c_c_c-001

# Last updated on 2024/08/01

data_Cl32O4P4Sb4
_pd_phase_name Cl32O4P4Sb4
_cell_length_a  16.4200000000
_cell_length_b  8.0600000000
_cell_length_c  8.9300000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z
  8  -x+1/2,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 0.2585000000 0.2500000000 0.9195000000  Biso 1.0 Cl 4 c
Cl2 1.0000000000 0.0202000000 0.2500000000 0.2048000000  Biso 1.0 Cl 4 c
Cl3 1.0000000000 0.2249000000 0.2500000000 0.2938000000  Biso 1.0 Cl 4 c
Cl4 1.0000000000 0.4644000000 0.2500000000 0.8699000000  Biso 1.0 Cl 4 c
O7 1.0000000000 0.0706000000 0.2500000000 0.8774000000  Biso 1.0 O 4 c
P8 1.0000000000 0.0742000000 0.2500000000 0.7142000000  Biso 1.0 P 4 c
Sb9 1.0000000000 0.1450000000 0.2500000000 0.0797000000  Biso 1.0 Sb 4 c
Cl5 1.0000000000 0.1314000000 0.4442000000 0.6327000000  Biso 1.0 Cl 8 d
Cl6 1.0000000000 0.1405000000 0.5383000000 0.0597000000  Biso 1.0 Cl 8 d
