data_[In3Sn21Pb36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.5290]
_cell_length_b [14.5290]
_cell_length_c [10.1012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [InSn7Pb12]
_chemical_formula_sum '[In3 Sn21 Pb36]'
_cell_volume [1846.6075]
_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
[
  In  In0  3  0.0000  0.0000  0.0000  1
  Sn  Sn1  18  0.0687  0.2462  0.9160  1
  Sn  Sn2  3  0.0000  0.0000  0.5000  1
  Pb  Pb3  18  0.0484  0.2487  0.5787  1
  Pb  Pb4  18  0.0514  0.2074  0.2445  1
]