data_[Al3P3O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [5.0550]
_cell_length_b [5.0550]
_cell_length_c [11.1644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al3 P3 O12]'
_cell_volume [247.0586]
_cell_formula_units_Z [3]
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  3  0.0000  0.5270  0.3333  1.0
  P  P1  3  0.0000  0.5265  0.8333  1.0
  O  O2  6  0.1375  0.4177  0.9315  1.0
  O  O3  6  0.1710  0.4174  0.4448  1.0
]