# 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:  [Ti6F27(H3O)3]2O3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A108B24C11D24_cP334_222_h4i_i_bf_i-001

# Last updated on 2024/07/30

data_A108B24C11D24_cP334_222_h4i_i_bf_i-001
_pd_phase_name A108B24C11D24_cP334_222_h4i_i_bf_i-001
_cell_length_a  17.2014000000
_cell_length_b  17.2014000000
_cell_length_c  17.2014000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pn-3n'
_symmetry_Int_Tables_Number  222
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z
  3  -x+1/2,y,-z+1/2
  4  x,-y+1/2,-z+1/2
  5  z,x,y
  6  z,-x+1/2,-y+1/2
  7  -z+1/2,-x+1/2,y
  8  -z+1/2,x,-y+1/2
  9  y,z,x
  10  -y+1/2,z,-x+1/2
  11  y,-z+1/2,-x+1/2
  12  -y+1/2,-z+1/2,x
  13  y,x,-z+1/2
  14  -y+1/2,-x+1/2,-z+1/2
  15  y,-x+1/2,z
  16  -y+1/2,x,z
  17  x,z,-y+1/2
  18  -x+1/2,z,y
  19  -x+1/2,-z+1/2,-y+1/2
  20  x,-z+1/2,y
  21  z,y,-x+1/2
  22  z,-y+1/2,x
  23  -z+1/2,y,x
  24  -z+1/2,-y+1/2,-x+1/2
  25  -x,-y,-z
  26  x+1/2,y+1/2,-z
  27  x+1/2,-y,z+1/2
  28  -x,y+1/2,z+1/2
  29  -z,-x,-y
  30  -z,x+1/2,y+1/2
  31  z+1/2,x+1/2,-y
  32  z+1/2,-x,y+1/2
  33  -y,-z,-x
  34  y+1/2,-z,x+1/2
  35  -y,z+1/2,x+1/2
  36  y+1/2,z+1/2,-x
  37  -y,-x,z+1/2
  38  y+1/2,x+1/2,z+1/2
  39  -y,x+1/2,-z
  40  y+1/2,-x,-z
  41  -x,-z,y+1/2
  42  x+1/2,-z,-y
  43  x+1/2,z+1/2,y+1/2
  44  -x,z+1/2,-y
  45  -z,-y,x+1/2
  46  -z,y+1/2,-x
  47  z+1/2,-y,-x
  48  z+1/2,y+1/2,x+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
O1  1.0000000000 0.7500000000 0.2500000000 0.2500000000  Biso 1.0 O   6 b
O2  1.0000000000 0.0800000000 0.0800000000 0.0800000000  Biso 1.0 O  16 f
F3  1.0000000000 0.2500000000 0.9426300000 0.9426300000  Biso 1.0 F  24 h
F4  1.0000000000 0.0201200000 0.1829200000 0.6710700000  Biso 1.0 F  48 i
F5  1.0000000000 0.1277100000 0.2917900000 0.6629800000  Biso 1.0 F  48 i
F6  1.0000000000 0.0890500000 0.2130000000 0.5356600000  Biso 1.0 F  48 i
F7  1.0000000000 0.0479000000 0.3605200000 0.5503600000  Biso 1.0 F  48 i
H8  1.0000000000 0.0723000000 0.3999000000 0.4686000000  Biso 1.0 H  48 i
Ti9 1.0000000000 0.0443200000 0.2713500000 0.6062000000  Biso 1.0 Ti 48 i
