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 [P2_1/m]
_cell_length_a [6.8474]
_cell_length_b [6.6201]
_cell_length_c [8.4798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sn2GeS4]
_chemical_formula_sum '[Sn4 Ge2 S8]'
_cell_volume [368.7843]
_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  2  0.2063  0.7500  0.9297  1.0
  Sn  Sn1  2  0.2871  0.7500  0.4480  1.0
  Ge  Ge2  2  0.2977  0.2500  0.2151  1.0
  S  S3  4  0.4834  0.0049  0.7113  1.0
  S  S4  2  0.0657  0.2500  0.3549  1.0
  S  S5  2  0.1247  0.2500  0.9495  1.0
]