data_[Ti12Ni6Ir2]
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 [P2_1/c]
_cell_length_a [7.0705]
_cell_length_b [4.9243]
_cell_length_c [8.9902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti6Ni3Ir]
_chemical_formula_sum '[Ti12 Ni6 Ir2]'
_cell_volume [294.0988]
_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  4  0.1596  0.1926  0.3052  1.0
  Ti  Ti1  4  0.1986  0.5399  0.0882  1.0
  Ti  Ti2  4  0.4319  0.0241  0.1393  1.0
  Ni  Ni3  4  0.2301  0.7033  0.3518  1.0
  Ni  Ni4  2  0.5000  0.0000  0.5000  1.0
  Ir  Ir5  2  0.0000  0.0000  0.0000  1.0
]