data_[Na6Tl8In8]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2215]
_cell_length_b [10.1014]
_cell_length_c [16.2437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Na3(TlIn)4]
_chemical_formula_sum '[Na6 Tl8 In8]'
_cell_volume [692.6777]
_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
[
  Na  Na0  4  0.0000  0.0000  0.1315  1.0
  Na  Na1  2  0.0000  0.5000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.3367  0.5000  1.0
  Tl  Tl3  4  0.0000  0.5000  0.2093  1.0
  In  In4  8  0.0000  0.2246  0.3253  1.0
]