data_[Sn12Hg4Pb24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.0081]
_cell_length_b [18.7616]
_cell_length_c [6.0219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sn3HgPb6]
_chemical_formula_sum '[Sn12 Hg4 Pb24]'
_cell_volume [1243.7111]
_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
[
  Sn  Sn0  8  0.2089  0.1061  0.5270  1.0
  Sn  Sn1  4  0.0000  0.3956  0.9941  1.0
  Hg  Hg2  4  0.0000  0.1449  0.2310  1.0
  Pb  Pb3  8  0.1607  0.4471  0.5213  1.0
  Pb  Pb4  8  0.1749  0.2306  0.9162  1.0
  Pb  Pb5  4  0.0000  0.0342  0.8458  1.0
  Pb  Pb6  4  0.0000  0.2930  0.4854  1.0
]