data_[Y12Tl4Ir2]
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 [Amm2]
_cell_length_a [3.9087]
_cell_length_b [14.8841]
_cell_length_c [8.6929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Y6Tl2Ir]
_chemical_formula_sum '[Y12 Tl4 Ir2]'
_cell_volume [505.7364]
_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  0.0000  0.1180  0.8783  1
  Y  Y1  4  0.5000  0.1955  0.1936  1
  Y  Y2  2  0.0000  0.0000  0.2457  1
  Y  Y3  2  0.5000  0.0000  0.6017  1
  Tl  Tl4  4  0.0000  0.1681  0.4988  1
  Ir  Ir5  2  0.5000  0.0000  0.0113  1
]