data_[Ba3Tl6Sn2Pb1]
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
  Sn  1.9600  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.4620]
_cell_length_b [6.4620]
_cell_length_c [12.0741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3Tl6Sn2Pb]
_chemical_formula_sum '[Ba3 Tl6 Sn2 Pb1]'
_cell_volume [436.6374]
_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  0.3333  0.6667  0.5658  1
  Ba  Ba1  1  0.0000  0.0000  0.0000  1
  Tl  Tl2  6  0.1692  0.8308  0.2586  1
  Sn  Sn3  2  0.3333  0.6667  0.8670  1
  Pb  Pb4  1  0.0000  0.0000  0.5000  1
]