data_[Sn3Sb21Pb36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Sb  2.0500  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.5758]
_cell_length_b [15.5758]
_cell_length_c [9.1102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [SnSb7Pb12]
_chemical_formula_sum '[Sn3 Sb21 Pb36]'
_cell_volume [1914.0873]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1.0
  Sb  Sb1  18  0.0021  0.1750  0.1865  1.0
  Sb  Sb2  3  0.0000  0.0000  0.5000  1.0
  Pb  Pb3  18  0.0213  0.2521  0.8545  1.0
  Pb  Pb4  18  0.0869  0.5667  0.1546  1.0
]