data_[Sc24Se24S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4_132]
_cell_length_a [10.7364]
_cell_length_b [10.7364]
_cell_length_c [10.7364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [214]
_chemical_formula_structural [Sc3Se3S]
_chemical_formula_sum '[Sc24 Se24 S8]'
_cell_volume [1237.5975]
_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
[
  Sc  Sc0  24  0.1247  0.1250  0.8747  1
  Se  Se1  24  0.1245  0.1255  0.6250  1
  S  S2  8  0.1250  0.1250  0.1250  1
]