# 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:  Cl7OPTi

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A7BCD_oP80_61_7c_c_c_c-001

# Last updated on 2024/08/01

data_Cl56O8P8Ti8
_pd_phase_name Cl56O8P8Ti8
_cell_length_a  12.4200000000
_cell_length_b  12.7600000000
_cell_length_c  13.5100000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbca'
_symmetry_Int_Tables_Number  61
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+1/2
  4  x+1/2,-y+1/2,-z
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z+1/2
  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
Cl1 1.0000000000 0.1062000000 0.5507000000 0.5424000000  Biso 1.0 Cl 8 c
Cl2 1.0000000000 0.2364000000 0.3205000000 0.5231000000  Biso 1.0 Cl 8 c
Cl3 1.0000000000 0.0098000000 0.2107000000 0.4306000000  Biso 1.0 Cl 8 c
Cl4 1.0000000000 0.0092000000 0.3285000000 0.6506000000  Biso 1.0 Cl 8 c
Cl5 1.0000000000 0.2852000000 0.5483000000 0.3103000000  Biso 1.0 Cl 8 c
Cl6 1.0000000000 0.2769000000 0.3103000000 0.2522000000  Biso 1.0 Cl 8 c
Cl7 1.0000000000 0.1207000000 0.4706000000 0.1548000000  Biso 1.0 Cl 8 c
O8 1.0000000000 0.1075000000 0.4124000000 0.3564000000  Biso 1.0 O 8 c
P9 1.0000000000 0.1875000000 0.4353000000 0.2819000000  Biso 1.0 P 8 c
Ti10 1.0000000000 0.0629000000 0.3616000000 0.4986000000  Biso 1.0 Ti 8 c
