data_[Al12P12]
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
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [17.8163]
_cell_length_b [30.8588]
_cell_length_c [5.9591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [AlP]
_chemical_formula_sum '[Al12 P12]'
_cell_volume [3276.2428]
_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  8  0.0865  0.0063  0.2699  1
  Al  Al1  4  0.0000  0.0646  0.9058  1
  P  P2  8  0.1279  0.0537  0.9913  1
  P  P3  4  0.0000  0.0426  0.5283  1
]