data_[Ti16Ni8Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.9413]
_cell_length_b [8.8117]
_cell_length_c [8.8923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ti2NiIr]
_chemical_formula_sum '[Ti16 Ni8 Ir8]'
_cell_volume [465.5379]
_cell_formula_units_Z [8]
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
[
  Ti  Ti0  8  0.2374  0.0000  0.5000  1
  Ti  Ti1  8  0.2500  0.2500  0.2500  1
  Ni  Ni2  8  0.0000  0.0000  0.2218  1
  Ir  Ir3  8  0.0000  0.2465  0.0000  1
]