data_[Ca4Hf8Pt4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hf  1.3000  1.5500  0.8500
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.1503]
_cell_length_b [8.1503]
_cell_length_c [5.9774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [CaHf2Pt]
_chemical_formula_sum '[Ca4 Hf8 Pt4]'
_cell_volume [397.0609]
_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  4  0.0000  0.0000  0.5000  1
  Hf  Hf1  8  0.1818  0.7500  0.1250  1
  Pt  Pt2  4  0.0000  0.0000  0.0000  1
]