data_[Ni3H6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.2726]
_cell_length_b [4.3132]
_cell_length_c [17.8615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [119.4660]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NiH2]
_chemical_formula_sum '[Ni3 H6]'
_cell_volume [286.5832]
_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
[
  Ni  Ni0  1  0.0393  0.6561  0.4674  1
  Ni  Ni1  1  0.3693  0.3223  0.4706  1
  Ni  Ni2  1  0.6972  0.9898  0.4951  1
  H  H3  1  0.0637  0.3601  0.5211  1
  H  H4  1  0.3090  0.9899  0.5223  1
  H  H5  1  0.4384  0.6917  0.4298  1
  H  H6  1  0.6840  0.7581  0.5726  1
  H  H7  1  0.6947  0.9421  0.5900  1
  H  H8  1  0.7044  0.2899  0.4310  1
]