data_[Sm24Ge40S96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [15.4419]
_cell_length_b [15.4419]
_cell_length_c [15.4419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Sm3Ge5S12]
_chemical_formula_sum '[Sm24 Ge40 S96]'
_cell_volume [3682.1721]
_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
[
  Sm  Sm0  24  0.0000  0.2500  0.1250  1
  Ge  Ge1  24  0.0000  0.2500  0.3750  1
  Ge  Ge2  16  0.0000  0.0000  0.0000  1
  S  S3  96  0.0284  0.0610  0.6563  1
]