data_[Mg4Ni8H12]
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 [Cmcm]
_cell_length_a [6.7582]
_cell_length_b [6.2936]
_cell_length_c [4.8298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MgNi2H3]
_chemical_formula_sum '[Mg4 Ni8 H12]'
_cell_volume [205.4289]
_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  0.0000  0.3221  0.7500  1.0
  Ni  Ni1  8  0.1870  0.0000  0.0000  1.0
  H  H2  8  0.1794  0.4178  0.2500  1.0
  H  H3  4  0.0000  0.0426  0.2500  1.0
]