data_[Ca20Pt12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [11.4761]
_cell_length_b [11.4761]
_cell_length_c [5.9731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ca5Pt3]
_chemical_formula_sum '[Ca20 Pt12]'
_cell_volume [786.6618]
_cell_formula_units_Z [4]
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  16  0.0821  0.2116  0.5000  1.0
  Ca  Ca1  4  0.0000  0.5000  0.2500  1.0
  Pt  Pt2  8  0.1559  0.3441  0.0000  1.0
  Pt  Pt3  4  0.0000  0.0000  0.2500  1.0
]