data_[Ni4Ir8]
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 [9.7331]
_cell_length_b [2.7164]
_cell_length_c [6.3011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NiIr2]
_chemical_formula_sum '[Ni4 Ir8]'
_cell_volume [161.8025]
_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
[
  Ni  Ni0  2  0.2777  0.0000  0.0573  1.0
  Ni  Ni1  2  0.4438  0.5000  0.3856  1.0
  Ir  Ir2  2  0.0006  0.0000  0.0053  1.0
  Ir  Ir3  2  0.1120  0.5000  0.7247  1.0
  Ir  Ir4  2  0.1655  0.5000  0.3305  1.0
  Ir  Ir5  2  0.3337  0.0000  0.6633  1.0
]