data_[Ca12P12Pt8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1503]
_cell_length_b [10.6030]
_cell_length_c [14.9659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3P3Pt2]
_chemical_formula_sum '[Ca12 P12 Pt8]'
_cell_volume [658.5822]
_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  0.1501  0.5947  1.0
  Ca  Ca1  4  0.0000  0.4410  0.7500  1.0
  P  P2  8  0.0000  0.4262  0.5537  1.0
  P  P3  4  0.0000  0.2696  0.2500  1.0
  Pt  Pt4  8  0.0000  0.1364  0.1174  1.0
]