data_[Ba16Tl4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0028]
_cell_length_b [15.0884]
_cell_length_c [6.9024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba4TlIr]
_chemical_formula_sum '[Ba16 Tl4 Ir4]'
_cell_volume [991.4046]
_cell_formula_units_Z [4]
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
[
  Ba  Ba0  8  0.1083  0.1629  0.0456  1.0
  Ba  Ba1  8  0.2142  0.4255  0.3848  1.0
  Tl  Tl2  4  0.0000  0.3695  0.7500  1.0
  Ir  Ir3  4  0.0000  0.0005  0.2500  1.0
]