data_[Sn6Pb4Se16]
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 [14.9381]
_cell_length_b [7.9390]
_cell_length_c [7.0249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0834]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn3(PbSe4)2]
_chemical_formula_sum '[Sn6 Pb4 Se16]'
_cell_volume [791.9556]
_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  0.0000  0.2586  0.0000  1.0
  Sn  Sn1  2  0.0000  0.0000  0.5000  1.0
  Pb  Pb2  4  0.2335  0.5000  0.6629  1.0
  Se  Se3  8  0.1094  0.2348  0.3957  1.0
  Se  Se4  4  0.1072  0.0000  0.9056  1.0
  Se  Se5  4  0.1219  0.5000  0.9702  1.0
]