data_[Ba2Tl8Pb1]
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
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.4367]
_cell_length_b [5.4367]
_cell_length_c [13.1056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba2Tl8Pb]
_chemical_formula_sum '[Ba2 Tl8 Pb1]'
_cell_volume [387.3687]
_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  0.0000  0.0000  0.3113  1.0
  Tl  Tl1  4  0.0000  0.5000  0.1383  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl3  2  0.5000  0.5000  0.3350  1.0
  Pb  Pb4  1  0.0000  0.0000  0.0000  1.0
]