data_[Sn4Ge2S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.6279]
_cell_length_b [7.7354]
_cell_length_c [6.1877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1268]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sn2GeS4]
_chemical_formula_sum '[Sn4 Ge2 S8]'
_cell_volume [402.5531]
_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  0.4172  0.2369  0.4951  1
  Ge  Ge1  2  0.0337  0.0000  0.0069  1
  S  S2  4  0.1366  0.2483  0.9805  1
  S  S3  2  0.0640  0.0000  0.3958  1
  S  S4  2  0.2946  0.5000  0.6458  1
]