data_[Sc6S8]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6917]
_cell_length_b [3.6908]
_cell_length_c [6.4425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc3S4]
_chemical_formula_sum '[Sc6 S8]'
_cell_volume [289.9904]
_cell_formula_units_Z [2]
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  0.2354  0.5000  0.7240  1
  Sc  Sc1  2  0.0000  0.0000  0.0000  1
  S  S2  4  0.1244  0.0000  0.4444  1
  S  S3  4  0.1337  0.5000  0.9845  1
]