# 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:  H15O46PW12 dodecatungstophosphoric acid hexahydrate

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A27B52CD12_cP184_224_dl_eh3k_a_k-001

# Last updated on 2024/08/02

data_H54O104P2W24
_pd_phase_name H54O104P2W24
_cell_length_a  12.5060000000
_cell_length_b  12.5060000000
_cell_length_c  12.5060000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pn-3m'
_symmetry_Int_Tables_Number  224
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+1/2,x+1/2,-z
  14  -y,-x,-z
  15  y+1/2,-x,z+1/2
  16  -y,x+1/2,z+1/2
  17  x+1/2,z+1/2,-y
  18  -x,z+1/2,y+1/2
  19  -x,-z,-y
  20  x+1/2,-z,y+1/2
  21  z+1/2,y+1/2,-x
  22  z+1/2,-y,x+1/2
  23  -z,y+1/2,x+1/2
  24  -z,-y,-x
  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+1/2,-x+1/2,z
  38  y,x,z
  39  -y+1/2,x,-z+1/2
  40  y,-x+1/2,-z+1/2
  41  -x+1/2,-z+1/2,y
  42  x,-z+1/2,-y+1/2
  43  x,z,y
  44  -x+1/2,z,-y+1/2
  45  -z+1/2,-y+1/2,x
  46  -z+1/2,y,-x+1/2
  47  z,-y+1/2,-x+1/2
  48  z,y,x
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
P8 1.0000000000 0.2500000000 0.2500000000 0.2500000000  Biso 1.0 P 2 a
H1 1.0000000000 0.2500000000 0.7500000000 0.7500000000  Biso 1.0 H 6 d
O3 1.0000000000 0.3227300000 0.3227300000 0.3227300000  Biso 1.0 O 8 e
O4 1.0000000000 0.3475200000 0.2500000000 0.7500000000  Biso 1.0 O 24 h
O5 1.0000000000 0.6568300000 0.6568300000 0.9931600000  Biso 1.0 O 24 k
O6 1.0000000000 0.3715500000 0.3715500000 0.5244700000  Biso 1.0 O 24 k
O7 1.0000000000 0.5544100000 0.5544100000 0.2327600000  Biso 1.0 O 24 k
W9 1.0000000000 0.4568800000 0.4568800000 0.2582200000  Biso 1.0 W 24 k
H2 1.0000000000 0.2452500000 0.6125900000 0.6828800000  Biso 1.0 H 48 l
