# 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:  AlPO4-54

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2_hP108_193_kl_fg2ijl-001 

# Last updated on 2025/02/21

data_AlPO4-54
_pd_phase_name AlPO4-54
_cell_length_a  18.5490000000
_cell_length_b  18.5490000000
_cell_length_c  8.4040000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{3}/mcm'
_symmetry_Int_Tables_Number  193
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+1/2
  5  y,-x+y,z+1/2
  6  x-y,x,z+1/2
  7  y,x,-z+1/2
  8  x-y,-y,-z+1/2
  9  -x,-x+y,-z+1/2
  10  -y,-x,-z
  11  -x+y,y,-z
  12  x,x-y,-z
  13  -x,-y,-z
  14  y,-x+y,-z
  15  x-y,x,-z
  16  x,y,-z+1/2
  17  -y,x-y,-z+1/2
  18  -x+y,-x,-z+1/2
  19  -y,-x,z+1/2
  20  -x+y,y,z+1/2
  21  x,x-y,z+1/2
  22  y,x,z
  23  x-y,-y,z
  24  -x,-x+y,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
O1  1.0000000000 0.5000000000 0.0000000000  0.0000000000  Biso 1.0 O   6 f
O2  1.0000000000 0.5858000000 0.0000000000  0.2500000000  Biso 1.0 O   6 g
O3  1.0000000000 0.5930000000 0.1860000000  0.0000000000  Biso 1.0 O  12 i
O4  1.0000000000 0.2465000000 0.4930000000  0.0000000000  Biso 1.0 O  12 i
O5  1.0000000000 0.8372000000 0.3428000000  0.2500000000  Biso 1.0 O  12 j
Al6 1.0000000000 0.5815000000 0.0000000000  0.0533000000  Biso 1.0 Al 12 k
Al7 1.0000000000 0.1739000000 0.6603000000 -0.0486000000  Biso 1.0 Al 24 l
O8  1.0000000000 0.0843000000 0.6536000000 -0.0227000000  Biso 1.0 O  24 l
