# 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:  AlPO4-8

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2_oC216_63_f4h_ac3e4g5h-001 

# Last updated on 2025/02/19

data_AlPO4-8
_pd_phase_name AlPO4-8
_cell_length_a  33.2900000000
_cell_length_b  14.7036000000
_cell_length_c  8.3863000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cmcm'
_symmetry_Int_Tables_Number  63
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,-y,-z
  6  x,y,-z+1/2
  7  x,-y,z+1/2
  8  -x,y,z
  9  x+1/2,y+1/2,z
  10  -x+1/2,-y+1/2,z+1/2
  11  -x+1/2,y+1/2,-z+1/2
  12  x+1/2,-y+1/2,-z
  13  -x+1/2,-y+1/2,-z
  14  x+1/2,y+1/2,-z+1/2
  15  x+1/2,-y+1/2,z+1/2
  16  -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
O6  1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 O   4 a
O7  1.0000000000 0.0000000000 0.9042000000 0.2500000000  Biso 1.0 O   4 c
O8  1.0000000000 0.6725000000 0.0000000000 0.0000000000  Biso 1.0 O   8 e
O9  1.0000000000 0.0876000000 0.0000000000 0.0000000000  Biso 1.0 O   8 e
O10 1.0000000000 0.7852000000 0.0000000000 0.0000000000  Biso 1.0 O   8 e
Al1 0.5000000000 0.0000000000 0.0958000000 0.9356000000  Biso 1.0 Al  8 f
O11 1.0000000000 0.1862000000 0.3999000000 0.2500000000  Biso 1.0 O   8 g
O12 1.0000000000 0.0819000000 0.1030000000 0.2500000000  Biso 1.0 O   8 g
O13 1.0000000000 0.2268000000 0.0984000000 0.2500000000  Biso 1.0 O   8 g
O14 1.0000000000 0.3436000000 0.2799000000 0.2500000000  Biso 1.0 O   8 g
Al2 0.5000000000 0.1862000000 0.3999000000 0.0647000000  Biso 1.0 Al 16 h
Al3 0.5000000000 0.0819000000 0.1030000000 0.0637000000  Biso 1.0 Al 16 h
Al4 0.5000000000 0.2723000000 0.4016000000 0.9351000000  Biso 1.0 Al 16 h
Al5 0.5000000000 0.1564000000 0.2201000000 0.9352000000  Biso 1.0 Al 16 h
O15 1.0000000000 0.0404000000 0.1437000000 0.0000000000  Biso 1.0 O  16 h
O16 1.0000000000 0.2297000000 0.3771000000 0.0000000000  Biso 1.0 O  16 h
O17 1.0000000000 0.1563000000 0.3227000000 0.0000000000  Biso 1.0 O  16 h
O18 1.0000000000 0.1954000000 0.1722000000 0.0000000000  Biso 1.0 O  16 h
O19 1.0000000000 0.1176000000 0.1653000000 0.0000000000  Biso 1.0 O  16 h
