data_[Sc8Ni4H4]
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 [C2/m]
_cell_length_a [12.3429]
_cell_length_b [3.3374]
_cell_length_c [6.1878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2NiH]
_chemical_formula_sum '[Sc8 Ni4 H4]'
_cell_volume [238.4380]
_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  0.0211  0.5000  0.7673  1.0
  Sc  Sc1  4  0.2089  0.0000  0.2373  1.0
  Ni  Ni2  4  0.1145  0.0000  0.5673  1.0
  H  H3  4  0.1125  0.5000  0.1071  1.0
]