data_[Sc12Al4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.1859]
_cell_length_b [12.7333]
_cell_length_c [6.1727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sc3AlS6]
_chemical_formula_sum '[Sc12 Al4 S24]'
_cell_volume [800.6049]
_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  8  0.1844  0.0977  0.4862  1.0
  Sc  Sc1  4  0.0000  0.4049  0.3881  1.0
  Al  Al2  4  0.0000  0.2044  0.0189  1.0
  S  S3  8  0.1636  0.4662  0.6856  1.0
  S  S4  8  0.1686  0.2736  0.2056  1.0
  S  S5  4  0.0000  0.0408  0.1680  1.0
  S  S6  4  0.0000  0.2166  0.6556  1.0
]