data_[Ba16Tl2Zn4]
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
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.1916]
_cell_length_b [6.0400]
_cell_length_c [8.4323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8TlZn2]
_chemical_formula_sum '[Ba16 Tl2 Zn4]'
_cell_volume [1025.4124]
_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  0.0372  0.0000  0.7972  1.0
  Ba  Ba1  4  0.0945  0.5000  0.4508  1.0
  Ba  Ba2  4  0.1726  0.5000  0.9716  1.0
  Ba  Ba3  4  0.2010  0.0000  0.3211  1.0
  Tl  Tl4  2  0.0000  0.5000  0.0000  1.0
  Zn  Zn5  4  0.1859  0.0000  0.7066  1.0
]