data_[Sc12B4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.0822]
_cell_length_b [12.4664]
_cell_length_c [5.9620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sc3BS6]
_chemical_formula_sum '[Sc12 B4 S24]'
_cell_volume [749.3558]
_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  0.1822  0.0995  0.4888  1.0
  Sc  Sc1  4  0.0000  0.4034  0.3793  1.0
  B  B2  4  0.0000  0.1986  0.0329  1.0
  S  S3  8  0.1530  0.2622  0.1811  1.0
  S  S4  8  0.1636  0.4648  0.6831  1.0
  S  S5  4  0.0000  0.0532  0.1570  1.0
  S  S6  4  0.0000  0.2089  0.7103  1.0
]