data_[Ba12Tl36Cd6Rh6]
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
  Cd  1.6900  1.5500  1.0900
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.6249]
_cell_length_b [7.6249]
_cell_length_c [38.4630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Tl6CdRh]
_chemical_formula_sum '[Ba12 Tl36 Cd6 Rh6]'
_cell_volume [1936.6070]
_cell_formula_units_Z [6]
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  0.1066  1.0
  Ba  Ba1  6  0.0000  0.0000  0.2806  1.0
  Tl  Tl2  18  0.0413  0.5206  0.3018  1.0
  Tl  Tl3  18  0.0507  0.5253  0.8641  1.0
  Cd  Cd4  6  0.0000  0.0000  0.4260  1.0
  Rh  Rh5  3  -0.0000  -0.0000  0.5000  1.0
  Rh  Rh6  3  0.0000  0.0000  0.0000  1.0
]