data_[Mg16Ni2Ir4]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8865]
_cell_length_b [4.5350]
_cell_length_c [6.3140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg8NiIr2]
_chemical_formula_sum '[Mg16 Ni2 Ir4]'
_cell_volume [393.2368]
_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  0.0146  0.0000  0.7448  1
  Mg  Mg1  4  0.1249  0.5000  0.4229  1
  Mg  Mg2  4  0.1582  0.5000  0.9106  1
  Mg  Mg3  4  0.1820  0.0000  0.2276  1
  Ni  Ni4  2  0.0000  0.5000  0.0000  1
  Ir  Ir5  4  0.1850  0.0000  0.6722  1
]