data_[Ca4Pt8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2068]
_cell_length_b [2.9724]
_cell_length_c [9.6517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7084]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaPt2]
_chemical_formula_sum '[Ca4 Pt8]'
_cell_volume [235.4208]
_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  2  0.1356  0.2500  0.7322  1
  Ca  Ca1  2  0.2257  0.2500  0.0825  1
  Pt  Pt2  2  0.1199  0.2500  0.4274  1
  Pt  Pt3  2  0.3652  0.7500  0.3076  1
  Pt  Pt4  2  0.3733  0.7500  0.5895  1
  Pt  Pt5  2  0.4279  0.7500  0.8761  1
]