data_[Mg2Al6Ni12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.5130]
_cell_length_b [3.8911]
_cell_length_c [8.4170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mg(AlNi2)3]
_chemical_formula_sum '[Mg2 Al6 Ni12]'
_cell_volume [243.3669]
_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  2  0.0563  0.2500  0.3910  1
  Al  Al1  2  0.2458  0.2500  0.0241  1
  Al  Al2  2  0.3469  0.7500  0.8070  1
  Al  Al3  2  0.4481  0.2500  0.6046  1
  Ni  Ni4  2  0.0596  0.7500  0.9120  1
  Ni  Ni5  2  0.1545  0.7500  0.2044  1
  Ni  Ni6  2  0.1636  0.2500  0.7243  1
  Ni  Ni7  2  0.2704  0.7500  0.5091  1
  Ni  Ni8  2  0.3702  0.2500  0.3068  1
  Ni  Ni9  2  0.4586  0.7500  0.1007  1
]