data_[Y16Tl2Ir4]
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 [8.7989]
_cell_length_b [13.3358]
_cell_length_c [5.4783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6269]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y8TlIr2]
_chemical_formula_sum '[Y16 Tl2 Ir4]'
_cell_volume [624.7255]
_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  8  0.2001  0.1307  0.0773  1.0
  Y  Y1  4  0.0000  0.2470  0.5000  1.0
  Y  Y2  4  0.1135  0.5000  0.3004  1.0
  Tl  Tl3  2  0.0000  0.0000  0.5000  1.0
  Ir  Ir4  4  0.0000  0.3094  0.0000  1.0
]