data_[Sc4S8Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6696]
_cell_length_b [12.5845]
_cell_length_c [7.3465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6754]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc(SCl)2]
_chemical_formula_sum '[Sc4 S8 Cl8]'
_cell_volume [587.5099]
_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  4  0.0000  0.1697  0.0000  1.0
  S  S1  4  0.0955  0.0000  0.2421  1.0
  S  S2  4  0.2354  0.5000  0.9373  1.0
  Cl  Cl3  8  0.2097  0.2292  0.7725  1.0
]