# 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 (alpha (low) cristoblite)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ 10.1107/S0365110X56001996 

# Last updated on 2025/02/20

data_AlPO4
_pd_phase_name AlPO4
_cell_length_a  7.0990000000
_cell_length_b  7.0990000000
_cell_length_c  7.0060000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C222_{1}'
_symmetry_Int_Tables_Number  20
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -x,y,-z+1/2
  4  x,-y,-z
  5  x+1/2,y+1/2,z
  6  -x+1/2,-y+1/2,z+1/2
  7  -x+1/2,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 0.1980000000 0.0000000000 0.0000000000  Biso 1.0 Al 4 a
P4  1.0000000000 0.0000000000 0.3060000000 0.2500000000  Biso 1.0 P  4 b
O2  1.0000000000 0.9420000000 0.1790000000 0.4220000000  Biso 1.0 O  8 c
O3  1.0000000000 0.8300000000 0.4330000000 0.1910000000  Biso 1.0 O  8 c
