data_[Sc12Si4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.1624]
_cell_length_b [12.7841]
_cell_length_c [6.1091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sc3SiS6]
_chemical_formula_sum '[Sc12 Si4 S24]'
_cell_volume [793.6809]
_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  0.1862  0.0904  0.4906  1
  Sc  Sc1  4  0.0000  0.4150  0.3720  1
  Si  Si2  4  0.0000  0.2041  0.0291  1
  S  S3  8  0.1628  0.4566  0.6795  1
  S  S4  8  0.1631  0.2732  0.1984  1
  S  S5  4  0.0000  0.0466  0.1661  1
  S  S6  4  0.0000  0.2087  0.6811  1
]