data_[Sn4Pb4Se12]
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 [18.8519]
_cell_length_b [4.1879]
_cell_length_c [8.7759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SnPbSe3]
_chemical_formula_sum '[Sn4 Pb4 Se12]'
_cell_volume [676.9227]
_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  0.1138  0.0000  0.8049  1
  Pb  Pb1  4  0.1335  0.5000  0.3322  1
  Se  Se2  4  0.0204  0.0000  0.3022  1
  Se  Se3  4  0.1670  0.5000  0.9767  1
  Se  Se4  4  0.1865  0.0000  0.5866  1
]