data_[Mg2Ni2Ir4]
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 [Cm]
_cell_length_a [9.0441]
_cell_length_b [2.7731]
_cell_length_c [4.5927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4963]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgNiIr2]
_chemical_formula_sum '[Mg2 Ni2 Ir4]'
_cell_volume [113.2584]
_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  0.4985  0.0000  0.4756  1.0
  Ni  Ni1  2  0.2437  0.5000  0.2606  1.0
  Ir  Ir2  2  0.0009  0.0000  0.9782  1.0
  Ir  Ir3  2  0.2569  0.0000  0.7856  1.0
]