data_[Mg12Ni6]
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
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [5.1787]
_cell_length_b [5.1787]
_cell_length_c [13.0860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [Mg2Ni]
_chemical_formula_sum '[Mg12 Ni6]'
_cell_volume [303.9349]
_cell_formula_units_Z [6]
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  6  0.0000  0.5000  0.5510  1.0
  Mg  Mg1  6  0.1648  0.3295  0.0000  1.0
  Ni  Ni2  3  0.0000  0.0000  0.1667  1.0
  Ni  Ni3  3  0.0000  0.5000  0.1667  1.0
]