# 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:  AlO4P

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C_hP72_184_d_4d_d-001

# Last updated on 2024/08/01

data_AlPO4
_pd_phase_name AlPO4
_cell_length_a  13.7180000000
_cell_length_b  13.7180000000
_cell_length_c  8.4526000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6cc'
_symmetry_Int_Tables_Number  184
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -x,-y,z
  5  y,-x+y,z
  6  x-y,x,z
  7  -y,-x,z+1/2
  8  -x+y,y,z+1/2
  9  x,x-y,z+1/2
  10  y,x,z+1/2
  11  x-y,-y,z+1/2
  12  -x,-x+y,z+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
Al1 1.0000000000 0.4565200000 0.1205300000 0.0000000000  Biso 1.0 Al 12 d
O2  1.0000000000 0.4200000000 0.2069000000 0.0710000000  Biso 1.0 O  12 d
O3  1.0000000000 0.1224000000 0.4519000000 0.2982000000  Biso 1.0 O  12 d
O4  1.0000000000 0.3629000000 0.0019000000 0.0649000000  Biso 1.0 O  12 d
O5  1.0000000000 0.1538000000 0.5737000000 0.0602000000  Biso 1.0 O  12 d
P6  1.0000000000 0.1229800000 0.4525000000 0.1274600000  Biso 1.0 P  12 d
