data_[Hg16B16Pt48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  B  2.0400  0.8500  0.4100
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.1562]
_cell_length_b [11.1562]
_cell_length_c [11.1562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HgBPt3]
_chemical_formula_sum '[Hg16 B16 Pt48]'
_cell_volume [1388.5081]
_cell_formula_units_Z [16]
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
[
  Hg  Hg0  16  0.1250  0.1250  0.1250  1.0
  B  B1  16  0.1250  0.1250  0.6250  1.0
  Pt  Pt2  48  0.0000  0.0000  0.3027  1.0
]