data_[Sc2Ni2H6]
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 [Pm]
_cell_length_a [4.3749]
_cell_length_b [3.5416]
_cell_length_c [5.5638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ScNiH3]
_chemical_formula_sum '[Sc2 Ni2 H6]'
_cell_volume [81.6631]
_cell_formula_units_Z [2]
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  1  0.0977  0.0000  0.1512  1.0
  Sc  Sc1  1  0.4465  0.5000  0.7176  1.0
  Ni  Ni2  1  0.6190  0.5000  0.2550  1.0
  Ni  Ni3  1  0.8849  0.0000  0.5812  1.0
  H  H4  1  0.2354  0.0000  0.5578  1.0
  H  H5  1  0.2791  0.5000  0.0374  1.0
  H  H6  1  0.6370  0.0000  0.2728  1.0
  H  H7  1  0.7305  0.0000  0.8053  1.0
  H  H8  1  0.8300  0.5000  0.0627  1.0
  H  H9  1  0.8636  0.5000  0.5637  1.0
]