data_[Ca12P12Pt12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [4.1307]
_cell_length_b [4.1307]
_cell_length_c [42.1847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [CaPPt]
_chemical_formula_sum '[Ca12 P12 Pt12]'
_cell_volume [719.7788]
_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
[
  Ca  Ca0  4  0.0000  0.0000  0.0829  1
  Ca  Ca1  4  0.0000  0.0000  0.2494  1
  Ca  Ca2  4  0.0000  0.0000  0.4159  1
  P  P3  4  0.0000  0.0000  0.6104  1
  P  P4  4  0.0000  0.0000  0.7776  1
  P  P5  4  0.0000  0.0000  0.9438  1
  Pt  Pt6  4  0.0000  0.0000  0.5542  1
  Pt  Pt7  4  0.0000  0.0000  0.7219  1
  Pt  Pt8  4  0.0000  0.0000  0.8878  1
]