data_[Ni6Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.5227]
_cell_length_b [2.7016]
_cell_length_c [6.2417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NiIr]
_chemical_formula_sum '[Ni6 Ir6]'
_cell_volume [154.9161]
_cell_formula_units_Z [6]
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
[
  Ni  Ni0  2  0.0567  0.0000  0.6106  1.0
  Ni  Ni1  2  0.1674  0.5000  0.3341  1.0
  Ni  Ni2  2  0.2215  0.5000  0.9423  1.0
  Ir  Ir3  2  0.0012  0.0000  0.0020  1.0
  Ir  Ir4  2  0.3332  0.0000  0.6666  1.0
  Ir  Ir5  2  0.3867  0.0000  0.2779  1.0
]