data_[Ge4Pb4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Pnma]
_cell_length_a [13.8224]
_cell_length_b [4.0773]
_cell_length_c [8.4760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GePbSe2]
_chemical_formula_sum '[Ge4 Pb4 Se8]'
_cell_volume [477.6914]
_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
[
  Ge  Ge0  4  0.0017  0.7500  0.8771  1.0
  Pb  Pb1  4  0.1436  0.7500  0.4229  1.0
  Se  Se2  4  0.0596  0.2500  0.6954  1.0
  Se  Se3  4  0.1752  0.2500  0.1823  1.0
]