data_[Ni28Mo2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Mo  2.1600  1.4500  0.7750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.2316]
_cell_length_b [5.1026]
_cell_length_c [8.7657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ni14MoIr]
_chemical_formula_sum '[Ni28 Mo2 Ir2]'
_cell_volume [368.1838]
_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
[
  Ni  Ni0  8  0.2453  0.2491  0.6262  1
  Ni  Ni1  4  0.0000  0.2499  0.9567  1
  Ni  Ni2  4  0.2463  0.0000  0.8747  1
  Ni  Ni3  4  0.2471  0.0000  0.3755  1
  Ni  Ni4  4  0.5000  0.2494  0.2917  1
  Ni  Ni5  2  0.0000  0.0000  0.2070  1
  Ni  Ni6  2  0.0000  0.0000  0.7069  1
  Mo  Mo7  2  0.5000  0.0000  0.5421  1
  Ir  Ir8  2  0.5000  0.0000  0.0420  1
]