data_[Sn4Ge4Pb8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Ge  2.0100  1.2500  0.7700
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1337]
_cell_length_b [18.8691]
_cell_length_c [13.0835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SnGePb2Se5]
_chemical_formula_sum '[Sn4 Ge4 Pb8 Se20]'
_cell_volume [1020.5106]
_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  4  0.0000  0.1969  0.0418  1.0
  Ge  Ge1  4  0.0000  0.4493  0.4094  1.0
  Pb  Pb2  4  0.0000  0.1200  0.3438  1.0
  Pb  Pb3  4  0.0000  0.1377  0.6859  1.0
  Se  Se4  4  0.0000  0.0179  0.0090  1.0
  Se  Se5  4  0.0000  0.2936  0.6960  1.0
  Se  Se6  4  0.0000  0.3262  0.3653  1.0
  Se  Se7  4  0.0000  0.3422  0.0169  1.0
  Se  Se8  4  0.0000  0.4850  0.7560  1.0
]