data_[Sn8Pb4Se12]
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 [Cmcm]
_cell_length_a [8.8042]
_cell_length_b [13.9730]
_cell_length_c [6.2102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sn2PbSe3]
_chemical_formula_sum '[Sn8 Pb4 Se12]'
_cell_volume [763.9844]
_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  8  0.1697  0.0000  0.0000  1
  Pb  Pb1  4  0.0000  0.2490  0.2500  1
  Se  Se2  8  0.1985  0.3502  0.7500  1
  Se  Se3  4  0.0000  0.1690  0.7500  1
]