data_[Y16Tl4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.1069]
_cell_length_b [5.1068]
_cell_length_c [6.7049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4578]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y8Tl2Ir]
_chemical_formula_sum '[Y16 Tl4 Ir2]'
_cell_volume [630.5602]
_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
[
  Y  Y0  4  0.0208  0.0000  0.7874  1.0
  Y  Y1  4  0.0870  0.5000  0.4429  1.0
  Y  Y2  4  0.1462  0.5000  0.9842  1.0
  Y  Y3  4  0.2119  0.0000  0.3192  1.0
  Tl  Tl4  4  0.1822  0.0000  0.7507  1.0
  Ir  Ir5  2  0.0000  0.5000  0.0000  1.0
]