data_[Al12P12O48]
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 [P2_1/c]
_cell_length_a [6.2005]
_cell_length_b [14.4713]
_cell_length_c [8.6807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6231]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al12 P12 O48]'
_cell_volume [753.6835]
_cell_formula_units_Z [12]
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  4  0.1550  0.1984  0.3501  1
  Al  Al1  4  0.2045  0.5930  0.3805  1
  Al  Al2  4  0.4540  0.6026  0.9364  1
  P  P3  4  0.0854  0.1029  0.6700  1
  P  P4  4  0.3198  0.7481  0.6409  1
  P  P5  4  0.3340  0.0474  0.1747  1
  O  O6  4  0.1349  0.1123  0.1924  1
  O  O7  4  0.1358  0.1850  0.7867  1
  O  O8  4  0.1573  0.6807  0.1921  1
  O  O9  4  0.1578  0.5958  0.9189  1
  O  O10  4  0.1710  0.0135  0.7547  1
  O  O11  4  0.1831  0.7029  0.4903  1
  O  O12  4  0.2174  0.1238  0.5343  1
  O  O13  4  0.2281  0.5326  0.5712  1
  O  O14  4  0.4262  0.6829  0.7724  1
  O  O15  4  0.4526  0.0153  0.3508  1
  O  O16  4  0.4828  0.1949  0.4021  1
  O  O17  4  0.4945  0.1038  0.1058  1
]