# 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:  AlPO4(H2O)2 (variscite)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C6D_oP96_61_c_4c_6c_c-001 

# Last updated on 2025/02/24

data_AlPO4(H2O)2
_pd_phase_name AlPO4(H2O)2
_cell_length_a  9.8220000000
_cell_length_b  8.5610000000
_cell_length_c  9.6300000000
_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
Al1 1.0000000000 0.1338900000 0.1550000000 0.1684100000  Biso 1.0 Al 8 c
H2  1.0000000000 0.0630000000 0.3100000000 0.9720000000  Biso 1.0 H  8 c
H3  1.0000000000 0.9880000000 0.3710000000 0.0680000000  Biso 1.0 H  8 c
H4  1.0000000000 0.3620000000 0.2010000000 0.1680000000  Biso 1.0 H  8 c
H5  1.0000000000 0.3140000000 0.3340000000 0.0850000000  Biso 1.0 H  8 c
O6  1.0000000000 0.1118000000 0.2987000000 0.3152500000  Biso 1.0 O  8 c
O7  1.0000000000 0.0403000000 0.5818600000 0.2945300000  Biso 1.0 O  8 c
O8  1.0000000000 0.2854500000 0.5124700000 0.2900600000  Biso 1.0 O  8 c
O9  1.0000000000 0.1499700000 0.4791600000 0.5122400000  Biso 1.0 O  8 c
O10 1.0000000000 0.0604100000 0.3256400000 0.0546000000  Biso 1.0 O  8 c
O11 1.0000000000 0.3072600000 0.2359700000 0.1149900000  Biso 1.0 O  8 c
P12 1.0000000000 0.1477900000 0.4684400000 0.3528400000  Biso 1.0 P  8 c
