data_[Ca12Sb12Pt8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6561]
_cell_length_b [11.0475]
_cell_length_c [15.3502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3Sb3Pt2]
_chemical_formula_sum '[Ca12 Sb12 Pt8]'
_cell_volume [789.5797]
_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  8  0.0000  0.0860  0.6115  1.0
  Ca  Ca1  4  0.0000  0.3638  0.7500  1.0
  Sb  Sb2  8  0.0000  0.3714  0.5336  1.0
  Sb  Sb3  4  0.0000  0.3386  0.2500  1.0
  Pt  Pt4  8  0.0000  0.1983  0.1031  1.0
]