data_[Mg12Si2Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.7066]
_cell_length_b [6.1599]
_cell_length_c [10.3320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Mg6SiNi]
_chemical_formula_sum '[Mg12 Si2 Ni2]'
_cell_volume [299.5493]
_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  0.0000  0.2420  0.0892  1
  Mg  Mg1  4  0.5000  0.2484  0.4152  1
  Mg  Mg2  2  0.0000  0.0000  0.3256  1
  Mg  Mg3  2  0.0000  0.0000  0.8302  1
  Si  Si4  2  0.5000  0.0000  0.6685  1
  Ni  Ni5  2  0.5000  0.0000  0.1670  1
]