data_[Ge40Sb24S96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [15.4654]
_cell_length_b [15.4654]
_cell_length_c [15.4654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ge5(SbS4)3]
_chemical_formula_sum '[Ge40 Sb24 S96]'
_cell_volume [3699.0102]
_cell_formula_units_Z [8]
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  24  0.0000  0.2500  0.3750  1
  Ge  Ge1  16  0.0000  0.0000  0.0000  1
  Sb  Sb2  24  0.0000  0.2500  0.1250  1
  S  S3  96  0.0302  0.0618  0.6556  1
]