data_[Li4Ni4H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [8.8995]
_cell_length_b [3.1087]
_cell_length_c [5.1056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiNiH3]
_chemical_formula_sum '[Li4 Ni4 H12]'
_cell_volume [140.5768]
_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
[
  Li  Li0  4  0.1300  0.5000  0.3674  1.0
  Ni  Ni1  4  0.1286  0.0000  0.9018  1.0
  H  H2  4  0.0526  0.0000  0.1763  1.0
  H  H3  4  0.1573  0.0000  0.6039  1.0
  H  H4  4  0.1910  0.5000  0.9504  1.0
]