data_[Mg4Ni12H4]
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 [Cm]
_cell_length_a [8.5786]
_cell_length_b [5.2772]
_cell_length_c [6.1517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.0044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgNi3H]
_chemical_formula_sum '[Mg4 Ni12 H4]'
_cell_volume [203.6620]
_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  2  0.1217  0.0000  0.2626  1.0
  Mg  Mg1  2  0.1697  0.5000  0.9126  1.0
  Ni  Ni2  4  0.3503  0.2516  0.7576  1.0
  Ni  Ni3  4  0.4422  0.2663  0.4278  1.0
  Ni  Ni4  2  0.0992  0.5000  0.2617  1.0
  Ni  Ni5  2  0.1853  0.0000  0.8994  1.0
  H  H6  2  0.3851  0.5000  0.5924  1.0
  H  H7  2  0.3969  0.0000  0.2580  1.0
]