data_[Zr12Pt4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.2123]
_cell_length_b [9.4770]
_cell_length_c [5.9240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zr3Pt]
_chemical_formula_sum '[Zr12 Pt4]'
_cell_volume [348.7734]
_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
[
  Zr  Zr0  8  0.2118  0.0467  0.3760  1.0
  Zr  Zr1  4  0.0300  0.2500  0.8367  1.0
  Pt  Pt2  4  0.1107  0.7500  0.6132  1.0
]