data_[Na4Tl8Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6392]
_cell_length_b [13.1012]
_cell_length_c [7.7113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0828]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaTl2Cl3]
_chemical_formula_sum '[Na4 Tl8 Cl12]'
_cell_volume [729.3582]
_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
[
  Na  Na0  4  0.0000  0.3330  0.0000  1
  Tl  Tl1  4  0.0000  0.1607  0.5000  1
  Tl  Tl2  2  0.0000  0.0000  0.0000  1
  Tl  Tl3  2  0.0000  0.5000  0.5000  1
  Cl  Cl4  8  0.2452  0.3194  0.7708  1
  Cl  Cl5  4  0.2102  0.5000  0.2138  1
]