data_[Ba12Tl2Ir4]
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/m]
_cell_length_a [15.5017]
_cell_length_b [6.1630]
_cell_length_c [10.7368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0599]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6TlIr2]
_chemical_formula_sum '[Ba12 Tl2 Ir4]'
_cell_volume [878.6842]
_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
[
  Ba  Ba0  4  0.0251  0.0000  0.1942  1.0
  Ba  Ba1  4  0.1523  0.5000  0.5954  1.0
  Ba  Ba2  4  0.2135  0.5000  0.0900  1.0
  Tl  Tl3  2  0.0000  0.0000  0.5000  1.0
  Ir  Ir4  4  0.1777  0.0000  0.0976  1.0
]