data_[Sn8Pb6Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2034]
_cell_length_b [12.2077]
_cell_length_c [8.5940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.7604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn4Pb3Se8]
_chemical_formula_sum '[Sn8 Pb6 Se16]'
_cell_volume [909.0854]
_cell_formula_units_Z [2]
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  0.2500  0.2500  0.0000  1.0
  Sn  Sn1  2  0.0000  0.0000  0.0000  1.0
  Sn  Sn2  2  0.0000  0.0000  0.5000  1.0
  Pb  Pb3  4  0.2500  0.2500  0.5000  1.0
  Pb  Pb4  2  0.0000  0.5000  0.5000  1.0
  Se  Se5  4  0.0000  0.2287  0.0000  1.0
  Se  Se6  4  0.0000  0.2473  0.5000  1.0
  Se  Se7  4  0.2251  0.0000  0.4549  1.0
  Se  Se8  4  0.2277  0.0000  0.9955  1.0
]