data_[Sn4Ge4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1342]
_cell_length_b [3.9485]
_cell_length_c [19.6159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnGeSe2]
_chemical_formula_sum '[Sn4 Ge4 Se8]'
_cell_volume [475.1137]
_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  0.1596  0.2500  0.9422  1
  Ge  Ge1  4  0.1790  0.7500  0.6615  1
  Se  Se2  4  0.1049  0.7500  0.8450  1
  Se  Se3  4  0.1201  0.2500  0.5758  1
]