data_AlPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlPO4
_chemical_formula_sum   'Al2 P2 O8'
_cell_volume   214.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Al  Al0  1  0.67  0.54  0.89  1.0
  Al  Al1  1  0.0  0.08  0.54  1.0
  P  P10  1  0.67  0.54  0.16  1.0
  P  P11  1  0.0  0.08  0.81  1.0
  O  O2  1  0.67  0.54  0.63  1.0
  O  O3  1  0.0  0.08  0.28  1.0
  O  O4  1  0.0  0.52  0.32  1.0
  O  O5  1  0.75  0.36  0.32  1.0
  O  O6  1  0.91  0.26  0.67  1.0
  O  O7  1  0.67  0.1  0.67  1.0
  O  O8  1  0.25  0.36  0.32  1.0
  O  O9  1  0.42  0.26  0.67  1.0

data_AlPO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlPO4
_chemical_formula_sum   'Al2 P2 O8'
_cell_volume   214.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Al  Al0  1  0.0  0.08  0.54  1.0
  Al  Al1  1  0.67  0.54  0.89  1.0
  P  P2  1  0.0  0.08  0.81  1.0
  P  P3  1  0.67  0.54  0.16  1.0
  O  O4  1  0.0  0.08  0.28  1.0
  O  O5  1  0.0  0.52  0.32  1.0
  O  O6  1  0.25  0.36  0.32  1.0
  O  O7  1  0.42  0.26  0.67  1.0
  O  O8  1  0.67  0.1  0.67  1.0
  O  O9  1  0.67  0.54  0.63  1.0
  O  O10  1  0.75  0.36  0.32  1.0
  O  O11  1  0.91  0.26  0.67  1.0

Al Al P P O O O O O O O O
AlPO4 crystallizes in the triclinic P1 space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a square co-planar geometry to one P(1), one P(2), one O(1), and one O(8) atom. The Al(1)-P(1) bond length is 2.31 Å. The Al(1)-P(2) bond length is 2.63 Å. The Al(1)-O(1) bond length is 2.29 Å. The Al(1)-O(8) bond length is 2.41 Å. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to one P(2), one O(1), one O(2), one O(5), one O(7), and one O(8) atom. The Al(2)-P(2) bond length is 2.31 Å. The Al(2)-O(1) bond length is 2.64 Å. The Al(2)-O(2) bond length is 2.29 Å. The Al(2)-O(5) bond length is 1.69 Å. The Al(2)-O(7) bond length is 2.41 Å. The Al(2)-O(8) bond length is 2.25 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one Al(1), one O(3), one O(4), and one O(7) atom. The P(1)-O(3) bond length is 2.28 Å. The P(1)-O(4) bond length is 1.85 Å. The P(1)-O(7) bond length is 2.37 Å. In the second P site, P(2) is bonded in a 5-coordinate geometry to one Al(1), one Al(2), one O(5), one O(6), and one O(8) atom. The P(2)-O(5) bond length is 1.72 Å. The P(2)-O(6) bond length is 2.18 Å. The P(2)-O(8) bond length is 2.27 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Al(1), one Al(2), and one O(8) atom. The O(1)-O(8) bond length is 1.45 Å. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Al(2) and one O(7) atom. The O(2)-O(7) bond length is 1.45 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one P(1), one O(4), and one O(7) atom. The O(3)-O(4) bond length is 1.16 Å. The O(3)-O(7) bond length is 1.91 Å. In the fourth O site, O(4) is bonded in an L-shaped geometry to one P(1) and one O(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Al(2), one P(2), and one O(6) atom. The O(5)-O(6) bond length is 1.16 Å. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one P(2), one O(5), and one O(8) atom. The O(6)-O(8) bond length is 1.91 Å. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Al(2), one P(1), one O(2), and one O(3) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Al(1), one Al(2), one P(2), one O(1), and one O(6) atom.