data_[Ti16Ir2Pb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ir  2.2000  1.3500  0.7650
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.5538]
_cell_length_b [4.7772]
_cell_length_c [5.3630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9742]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8IrPb2]
_chemical_formula_sum '[Ti16 Ir2 Pb4]'
_cell_volume [396.9880]
_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  0.0439  0.0000  0.2727  1.0
  Ti  Ti1  4  0.0816  0.5000  0.5637  1.0
  Ti  Ti2  4  0.1547  0.5000  0.1205  1.0
  Ti  Ti3  4  0.2350  0.0000  0.3467  1.0
  Ir  Ir4  2  0.0000  0.5000  0.0000  1.0
  Pb  Pb5  4  0.1546  0.0000  0.8076  1.0
]