data_[Ca12Sb12Pt12]
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 [Imm2]
_cell_length_a [4.6421]
_cell_length_b [22.3247]
_cell_length_c [7.9415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CaSbPt]
_chemical_formula_sum '[Ca12 Sb12 Pt12]'
_cell_volume [823.0053]
_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  0.1708  0.5509  1.0
  Ca  Ca1  4  0.0000  0.3341  0.4546  1.0
  Ca  Ca2  2  0.0000  0.0000  0.4595  1.0
  Ca  Ca3  2  0.0000  0.5000  0.5548  1.0
  Sb  Sb4  4  0.0000  0.0675  0.8429  1.0
  Sb  Sb5  4  0.0000  0.2287  0.1640  1.0
  Sb  Sb6  4  0.0000  0.3973  0.8459  1.0
  Pt  Pt7  4  0.0000  0.1024  0.1699  1.0
  Pt  Pt8  4  0.0000  0.2668  0.8391  1.0
  Pt  Pt9  4  0.0000  0.4302  0.1733  1.0
]