data_[Ba16Tl4Ag2]
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
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.5755]
_cell_length_b [6.0244]
_cell_length_c [8.3316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9152]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8Tl2Ag]
_chemical_formula_sum '[Ba16 Tl4 Ag2]'
_cell_volume [1036.0859]
_cell_formula_units_Z [2]
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  4  0.0318  0.0000  0.7944  1.0
  Ba  Ba1  4  0.0966  0.5000  0.4352  1.0
  Ba  Ba2  4  0.1619  0.5000  0.9618  1.0
  Ba  Ba3  4  0.2066  0.0000  0.3054  1.0
  Tl  Tl4  4  0.1851  0.0000  0.7103  1.0
  Ag  Ag5  2  0.0000  0.5000  0.0000  1.0
]