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 [Cm]
_cell_length_a [10.6041]
_cell_length_b [3.4762]
_cell_length_c [4.3733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ScNiH3]
_chemical_formula_sum '[Sc4 Ni4 H12]'
_cell_volume [161.1881]
_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  2  0.0853  0.0000  0.8578  1
  Sc  Sc1  2  0.3094  0.5000  0.3309  1
  Ni  Ni2  2  0.0289  0.5000  0.3509  1
  Ni  Ni3  2  0.3753  0.0000  0.8669  1
  H  H4  2  0.0214  0.0000  0.3418  1
  H  H5  2  0.1352  0.5000  0.0880  1
  H  H6  2  0.1433  0.5000  0.6073  1
  H  H7  2  0.2553  0.0000  0.0948  1
  H  H8  2  0.3765  0.5000  0.8598  1
  H  H9  2  0.3878  0.0000  0.5042  1
]