data_[Ba4Na12Tl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3732]
_cell_length_b [5.0553]
_cell_length_c [11.1621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaNa3Tl2]
_chemical_formula_sum '[Ba4 Na12 Tl8]'
_cell_volume [823.8464]
_cell_formula_units_Z [4]
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  0.1221  0.0000  0.9905  1.0
  Na  Na1  4  0.0688  0.0000  0.4176  1.0
  Na  Na2  4  0.0863  0.5000  0.6951  1.0
  Na  Na3  4  0.2435  0.5000  0.5936  1.0
  Tl  Tl4  4  0.0785  0.5000  0.2091  1.0
  Tl  Tl5  4  0.2219  0.0000  0.7647  1.0
]