data_[Ti2Zn4Ir2]
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_1/m]
_cell_length_a [5.3682]
_cell_length_b [4.3228]
_cell_length_c [5.4941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8669]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiZn2Ir]
_chemical_formula_sum '[Ti2 Zn4 Ir2]'
_cell_volume [118.3200]
_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  0.1310  0.2500  0.3665  1.0
  Zn  Zn1  2  0.1947  0.2500  0.8807  1.0
  Zn  Zn2  2  0.3215  0.7500  0.1372  1.0
  Ir  Ir3  2  0.3495  0.7500  0.6254  1.0
]