data_[Sc4Ni4H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.4044]
_cell_length_b [11.2250]
_cell_length_c [4.5477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ScNiH4]
_chemical_formula_sum '[Sc4 Ni4 H16]'
_cell_volume [173.7866]
_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  0.0000  0.1423  0.2957  1.0
  Ni  Ni1  4  0.0000  0.4085  0.2828  1.0
  H  H2  4  0.0000  0.0844  0.7854  1.0
  H  H3  4  0.0000  0.2990  0.0442  1.0
  H  H4  4  0.0000  0.3123  0.5552  1.0
  H  H5  4  0.0000  0.4728  0.9701  1.0
]