data_[Sc4H12Pd4]
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
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9458]
_cell_length_b [6.2862]
_cell_length_c [3.3135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScH3Pd]
_chemical_formula_sum '[Sc4 H12 Pd4]'
_cell_volume [186.2565]
_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  4  0.2297  0.5000  0.7012  1
  H  H1  8  0.1708  0.3017  0.2327  1
  Pd  Pd2  4  0.0000  0.2297  0.0000  1
  H  H3  4  0.1246  0.0000  0.8105  1
]