# 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:  AlPO4-35(B)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C_oP144_61_3c_12c_3c-001 

# Last updated on 2025/03/04

data_AlPO4-35(B)
_pd_phase_name AlPO4-35(B)
_cell_length_a  18.0241100000
_cell_length_b  13.9173700000
_cell_length_c  9.6553600000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbca'
_symmetry_Int_Tables_Number  61
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x+1/2,-y+1/2,-z
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z+1/2
  8  -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
Al1 1.0000000000 0.4099000000 0.0698000000 0.3731000000  Biso 1.0 Al 8 c
Al2 1.0000000000 0.3228000000 0.0340000000 0.8461000000  Biso 1.0 Al 8 c
Al3 1.0000000000 0.2022000000 0.2440000000 0.1631000000  Biso 1.0 Al 8 c
O4  1.0000000000 0.1380000000 0.1552000000 0.1179000000  Biso 1.0 O  8 c
O5  1.0000000000 0.0021000000 0.1024000000 0.1315000000  Biso 1.0 O  8 c
O6  1.0000000000 0.1005000000 0.0169000000 0.2672000000  Biso 1.0 O  8 c
O7  1.0000000000 0.1044000000 0.0093000000 0.0093000000  Biso 1.0 O  8 c
O8  1.0000000000 0.1111000000 0.9819000000 0.7155000000  Biso 1.0 O  8 c
O9  1.0000000000 0.2481000000 0.0129000000 0.7370000000  Biso 1.0 O  8 c
O10 1.0000000000 0.1606000000 0.1472000000 0.6621000000  Biso 1.0 O  8 c
O11 1.0000000000 0.1897000000 0.0099000000 0.5056000000  Biso 1.0 O  8 c
O12 1.0000000000 0.3362000000 0.3412000000 0.3501000000  Biso 1.0 O  8 c
O13 1.0000000000 0.2780000000 0.2646000000 0.5602000000  Biso 1.0 O  8 c
O14 1.0000000000 0.3669000000 0.1724000000 0.4028000000  Biso 1.0 O  8 c
O15 1.0000000000 0.2357000000 0.2199000000 0.3292000000  Biso 1.0 O  8 c
P16 1.0000000000 0.0817000000 0.0743000000 0.1300000000  Biso 1.0 P  8 c
P17 1.0000000000 0.1787000000 0.0391000000 0.6620000000  Biso 1.0 P  8 c
P18 1.0000000000 0.3039000000 0.2461000000 0.4090000000  Biso 1.0 P  8 c
