data_[Mg4Ni4H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  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 [9.0035]
_cell_length_b [3.5109]
_cell_length_c [6.9187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgNiH4]
_chemical_formula_sum '[Mg4 Ni4 H16]'
_cell_volume [205.9214]
_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
[
  Mg  Mg0  4  0.1612  0.0000  0.1967  1.0
  Ni  Ni1  4  0.1021  0.0000  0.6897  1.0
  H  H2  4  0.0766  0.0000  0.9002  1.0
  H  H3  4  0.0855  0.0000  0.4451  1.0
  H  H4  4  0.0972  0.5000  0.6927  1.0
  H  H5  4  0.2172  0.5000  0.2791  1.0
]