data_[Ti4Ni8Ir2]
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 [Cm]
_cell_length_a [8.4896]
_cell_length_b [4.7167]
_cell_length_c [4.6120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5515]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti2Ni4Ir]
_chemical_formula_sum '[Ti4 Ni8 Ir2]'
_cell_volume [184.6671]
_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
[
  Ti  Ti0  2  0.0444  0.0000  0.3380  1
  Ti  Ti1  2  0.2105  0.5000  0.6164  1
  Ni  Ni2  4  0.4614  0.2471  0.8486  1
  Ni  Ni3  2  0.2164  0.5000  0.1371  1
  Ni  Ni4  2  0.3889  0.0000  0.3433  1
  Ir  Ir5  2  0.2140  0.0000  0.8682  1
]