data_[Ca8Sn16Pt8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.6579]
_cell_length_b [9.6466]
_cell_length_c [17.5532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaSn2Pt]
_chemical_formula_sum '[Ca8 Sn16 Pt8]'
_cell_volume [788.7166]
_cell_formula_units_Z [8]
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  0.2969  1
  Ca  Ca1  4  0.0000  0.2384  0.5000  1
  Sn  Sn2  8  0.0000  0.3445  0.3006  1
  Sn  Sn3  4  0.0000  0.0000  0.0828  1
  Sn  Sn4  4  0.0000  0.5000  0.0789  1
  Pt  Pt5  8  0.0000  0.2550  0.8525  1
]