data_[Ca8As12Pt36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7354]
_cell_length_b [8.1115]
_cell_length_c [9.8735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2(AsPt3)3]
_chemical_formula_sum '[Ca8 As12 Pt36]'
_cell_volume [971.4597]
_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  0.1717  0.4135  0.7515  1
  As  As1  8  0.0931  0.2869  0.9945  1
  As  As2  4  0.2500  0.2500  0.5000  1
  Pt  Pt3  8  0.0618  0.4190  0.4193  1
  Pt  Pt4  8  0.0990  0.1803  0.2307  1
  Pt  Pt5  8  0.1076  0.0930  0.5613  1
  Pt  Pt6  8  0.2214  0.0836  0.9136  1
  Pt  Pt7  4  0.0000  0.1320  0.7500  1
]