# 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:  AlPO4-18

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C_mC144_15_3f_12f_3f-001 

# Last updated on 2025/03/25

data_AlPO4-18
_pd_phase_name AlPO4-18
_cell_length_a  13.7114000000
_cell_length_b  12.7314000000
_cell_length_c  23.0856538325
_cell_angle_alpha  90.0000000000
_cell_angle_beta  126.4468156612
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
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
  4  x,-y,z+1/2
  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
  8  x+1/2,-y+1/2,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 0.4740000000 0.7910000000 0.8340000000  Biso 1.0 Al 8 f
Al2 1.0000000000 0.1940000000 0.0230000000 0.0620000000  Biso 1.0 Al 8 f
Al3 1.0000000000 0.9310000000 0.6530000000 0.9510000000  Biso 1.0 Al 8 f
O4  1.0000000000 0.7990000000 0.6970000000 0.8710000000  Biso 1.0 O  8 f
O5  1.0000000000 0.3900000000 0.0830000000 0.9980000000  Biso 1.0 O  8 f
O6  1.0000000000 0.3010000000 0.9910000000 0.0540000000  Biso 1.0 O  8 f
O7  1.0000000000 0.0770000000 0.0820000000 0.9800000000  Biso 1.0 O  8 f
O8  1.0000000000 0.4480000000 0.7040000000 0.8800000000  Biso 1.0 O  8 f
O9  1.0000000000 0.6040000000 0.7520000000 0.8440000000  Biso 1.0 O  8 f
O10 1.0000000000 0.2530000000 0.3870000000 0.8670000000  Biso 1.0 O  8 f
O11 1.0000000000 0.0120000000 0.5800000000 0.9300000000  Biso 1.0 O  8 f
O12 1.0000000000 0.3520000000 0.7840000000 0.7430000000  Biso 1.0 O  8 f
O13 1.0000000000 0.1410000000 0.9090000000 0.0750000000  Biso 1.0 O  8 f
O14 1.0000000000 0.5050000000 0.0880000000 0.1270000000  Biso 1.0 O  8 f
O15 1.0000000000 0.0140000000 0.7620000000 0.0020000000  Biso 1.0 O  8 f
P16 1.0000000000 0.4690000000 0.6550000000 0.9460000000  Biso 1.0 P  8 f
P17 1.0000000000 0.4210000000 0.0190000000 0.0620000000  Biso 1.0 P  8 f
P18 1.0000000000 0.7030000000 0.7800000000 0.8360000000  Biso 1.0 P  8 f
