data_[Ba6Tm3In36Ir9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tm  1.2500  1.7500  1.0950
  In  1.7800  1.5500  0.9400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.0788]
_cell_length_b [10.0788]
_cell_length_c [20.3046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Tm(In4Ir)3]
_chemical_formula_sum '[Ba6 Tm3 In36 Ir9]'
_cell_volume [1786.2708]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.4030  1
  Tm  Tm1  3  0.0000  0.0000  0.0000  1
  In  In2  18  0.0160  0.5080  0.3699  1
  In  In3  18  0.0970  0.5485  0.8268  1
  Ir  Ir4  9  0.0000  0.5000  0.5000  1
]