data_[Mg4Ni6H16]
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 [8.8376]
_cell_length_b [5.0694]
_cell_length_c [4.6195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2Ni3H8]
_chemical_formula_sum '[Mg4 Ni6 H16]'
_cell_volume [198.8259]
_cell_formula_units_Z [2]
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  0.2103  0.5000  0.6943  1.0
  Ni  Ni1  4  0.0000  0.2511  0.0000  1.0
  Ni  Ni2  2  0.0000  0.0000  0.5000  1.0
  H  H3  8  0.1018  0.2271  0.3769  1.0
  H  H4  4  0.1023  0.0000  0.8765  1.0
  H  H5  4  0.1215  0.5000  0.0295  1.0
]