data_[Sc12Al8H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9295]
_cell_length_b [5.6954]
_cell_length_c [5.9006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc3Al2H]
_chemical_formula_sum '[Sc12 Al8 H4]'
_cell_volume [429.6717]
_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  8  0.1235  0.0961  0.6204  1
  Sc  Sc1  4  0.0000  0.4226  0.2500  1
  Al  Al2  8  0.1834  0.4145  0.0413  1
  H  H3  4  0.0000  0.0665  0.2500  1
]