data_[Sc32H8C16]
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 [Fd-3m]
_cell_length_a [9.4476]
_cell_length_b [9.4476]
_cell_length_c [9.4476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sc4HC2]
_chemical_formula_sum '[Sc32 H8 C16]'
_cell_volume [843.2553]
_cell_formula_units_Z [8]
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  32  0.1172  0.3828  0.6172  1.0
  H  H1  8  0.0000  0.0000  0.5000  1.0
  C  C2  16  0.1250  0.1250  0.1250  1.0
]