# 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 beta-berlinite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C_hP18_181_c_k_d-001 

# Last updated on 2025/03/17

data_AlPO4
_pd_phase_name AlPO4
_cell_length_a  4.9430000000
_cell_length_b  4.9430000000
_cell_length_c  10.9480000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{4}22'
_symmetry_Int_Tables_Number  181
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z+1/3
  3  -x+y,-x,z+2/3
  4  -x,-y,z
  5  y,-x+y,z+1/3
  6  x-y,x,z+2/3
  7  y,x,-z+1/3
  8  x-y,-y,-z
  9  -x,-x+y,-z+2/3
  10  -y,-x,-z+1/3
  11  -x+y,y,-z
  12  x,x-y,-z+2/3
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 0.5000000000 0.0000000000 0.0000000000  Biso 1.0 Al 3 c
P2  1.0000000000 0.5000000000 0.0000000000 0.5000000000  Biso 1.0 P  3 d
O3  1.0000000000 0.4220000000 0.2280000000 0.0877000000  Biso 1.0 O 12 k
