data_[Sc12H6C4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.9482]
_cell_length_b [10.3453]
_cell_length_c [5.6081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6H3C2S]
_chemical_formula_sum '[Sc12 H6 C4 S2]'
_cell_volume [323.4879]
_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  8  0.2432  0.3206  0.7632  1
  Sc  Sc1  4  0.2193  0.5000  0.2410  1
  H  H2  4  0.0000  0.1702  0.5000  1
  H  H3  2  0.0000  0.5000  0.5000  1
  C  C4  4  0.0000  0.3343  0.0000  1
  S  S5  2  0.0000  0.0000  0.0000  1
]