data_[Mg12Si8Ni8]
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 [Pbcm]
_cell_length_a [5.1511]
_cell_length_b [7.1211]
_cell_length_c [12.0404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Mg3(SiNi)2]
_chemical_formula_sum '[Mg12 Si8 Ni8]'
_cell_volume [441.6586]
_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  8  0.1327  0.6118  0.1012  1
  Mg  Mg1  4  0.3628  0.2350  0.7500  1
  Si  Si2  4  0.1456  0.5884  0.7500  1
  Si  Si3  4  0.3734  0.2500  0.0000  1
  Ni  Ni4  8  0.3638  0.5311  0.5888  1
]