data_[Na4Ni4H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [8.9258]
_cell_length_b [3.3016]
_cell_length_c [5.9658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaNiH3]
_chemical_formula_sum '[Na4 Ni4 H12]'
_cell_volume [174.2703]
_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
[
  Na  Na0  4  0.1142  0.5000  0.3553  1.0
  Ni  Ni1  4  0.1314  0.0000  0.9157  1.0
  H  H2  4  0.0512  0.0000  0.1414  1.0
  H  H3  4  0.1378  0.0000  0.6496  1.0
  H  H4  4  0.1877  0.5000  0.9512  1.0
]