data_[Ba6Tl2Pd1Rh1]
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
  Pd  2.2000  1.4000  0.8462
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4805]
_cell_length_b [8.4845]
_cell_length_c [8.5162]
_cell_angle_alpha [118.3339]
_cell_angle_beta [91.3662]
_cell_angle_gamma [119.7941]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba6Tl2PdRh]
_chemical_formula_sum '[Ba6 Tl2 Pd1 Rh1]'
_cell_volume [440.1850]
_cell_formula_units_Z [1]
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  2  0.1949  0.4956  0.1864  1.0
  Ba  Ba1  2  0.2606  0.4095  0.6582  1.0
  Ba  Ba2  2  0.3055  0.0083  0.8079  1.0
  Tl  Tl3  2  0.2531  0.9896  0.2383  1.0
  Pd  Pd4  1  0.0000  0.5000  0.5000  1.0
  Rh  Rh5  1  0.5000  0.5000  0.0000  1.0
]