data_[Sc8Ge4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8191]
_cell_length_b [3.7204]
_cell_length_c [13.4562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sc2GeS4]
_chemical_formula_sum '[Sc8 Ge4 S16]'
_cell_volume [591.6898]
_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
[
  Sc  Sc0  4  0.0752  0.7500  0.1177  1
  Sc  Sc1  4  0.0833  0.7500  0.5860  1
  Ge  Ge2  4  0.2024  0.2500  0.8229  1
  S  S3  4  0.0372  0.2500  0.7187  1
  S  S4  4  0.0836  0.7500  0.9247  1
  S  S5  4  0.1231  0.2500  0.4653  1
  S  S6  4  0.2106  0.2500  0.1682  1
]