data_[Ti4Zn5Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Zn  1.6500  1.3500  0.8800
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8534]
_cell_length_b [2.8890]
_cell_length_c [8.9558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ti4Zn5Ir2]
_chemical_formula_sum '[Ti4 Zn5 Ir2]'
_cell_volume [176.9753]
_cell_formula_units_Z [1]
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  0.1529  0.5000  0.8815  1.0
  Ti  Ti1  2  0.2412  0.5000  0.4458  1.0
  Zn  Zn2  2  0.2032  0.0000  0.1555  1.0
  Zn  Zn3  2  0.4528  0.0000  0.6970  1.0
  Zn  Zn4  1  0.5000  0.0000  0.0000  1.0
  Ir  Ir5  2  0.0705  0.0000  0.6499  1.0
]