data_[Li18Ni6H36]
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 [R-3]
_cell_length_a [7.7181]
_cell_length_b [7.7181]
_cell_length_c [9.0565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li3NiH6]
_chemical_formula_sum '[Li18 Ni6 H36]'
_cell_volume [467.2162]
_cell_formula_units_Z [6]
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  18  0.0466  0.7784  0.6995  1
  Ni  Ni1  3  0.0000  0.0000  0.0000  1
  Ni  Ni2  3  0.0000  0.0000  0.5000  1
  H  H3  18  0.0353  0.8518  0.9028  1
  H  H4  18  0.0363  0.8534  0.4007  1
]