data_[Sc3Ni24H18]
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 [R-3]
_cell_length_a [4.6112]
_cell_length_b [4.6112]
_cell_length_c [19.3188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sc(Ni4H3)2]
_chemical_formula_sum '[Sc3 Ni24 H18]'
_cell_volume [355.7447]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Ni  Ni1  18  0.0006  0.3368  0.4471  1
  Ni  Ni2  6  0.0000  0.0000  0.3350  1
  H  H3  18  0.0047  0.6501  0.0712  1
]