data_[Ba2Li1Ni1H6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [P-3m1]
_cell_length_a [5.5735]
_cell_length_b [5.5735]
_cell_length_c [4.7051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba2LiNiH6]
_chemical_formula_sum '[Ba2 Li1 Ni1 H6]'
_cell_volume [126.5742]
_cell_formula_units_Z [1]
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
[
  Ba  Ba0  2  0.3333  0.6667  0.7636  1.0
  Li  Li1  1  0.0000  0.0000  0.5000  1.0
  Ni  Ni2  1  0.0000  0.0000  0.0000  1.0
  H  H3  6  0.1442  0.2883  0.2130  1.0
]