data_[Sc4Ni12H4]
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 [7.1081]
_cell_length_b [4.2447]
_cell_length_c [9.7313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.9835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ScNi3H]
_chemical_formula_sum '[Sc4 Ni12 H4]'
_cell_volume [214.7920]
_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  0.2513  0.2424  0.1939  1.0
  Ni  Ni1  4  0.0056  0.2466  0.8297  1.0
  Ni  Ni2  4  0.2489  0.7402  0.0246  1.0
  Ni  Ni3  4  0.4924  0.2494  0.5719  1.0
  H  H4  4  0.2469  0.5312  0.3768  1.0
]