data_[Sc4Ni4H12]
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 [P2_1/c]
_cell_length_a [5.3972]
_cell_length_b [4.1103]
_cell_length_c [7.9465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ScNiH3]
_chemical_formula_sum '[Sc4 Ni4 H12]'
_cell_volume [166.3469]
_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  0.2960  0.2320  0.8491  1.0
  Ni  Ni1  4  0.1464  0.7469  0.0241  1.0
  H  H2  4  0.0261  0.5051  0.1420  1.0
  H  H3  4  0.3302  0.0200  0.1304  1.0
  H  H4  4  0.3665  0.7186  0.9280  1.0
]