data_[Sc16H6C8]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2355]
_cell_length_b [9.5065]
_cell_length_c [6.5086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc8H3C4]
_chemical_formula_sum '[Sc16 H6 C8]'
_cell_volume [406.5801]
_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  0.0000  0.2381  0.0000  1.0
  Sc  Sc1  4  0.0000  0.2621  0.5000  1.0
  Sc  Sc2  4  0.2473  0.5000  0.9828  1.0
  Sc  Sc3  4  0.2498  0.0000  0.4891  1.0
  H  H4  4  0.2500  0.2500  0.0000  1.0
  H  H5  2  0.0000  0.0000  0.5000  1.0
  C  C6  4  0.2500  0.2500  0.5000  1.0
  C  C7  2  0.0000  0.0000  0.0000  1.0
  C  C8  2  0.0000  0.5000  0.5000  1.0
]