data_[Na8Tl38In12]
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 [I23]
_cell_length_a [12.1311]
_cell_length_b [12.1311]
_cell_length_c [12.1311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [197]
_chemical_formula_structural [Na4Tl19In6]
_chemical_formula_sum '[Na8 Tl38 In12]'
_cell_volume [1785.2615]
_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  8  0.1728  0.1728  0.8272  1
  Tl  Tl1  24  0.0676  0.7303  0.7235  1
  Tl  Tl2  12  0.0000  0.0000  0.2743  1
  Tl  Tl3  2  0.0000  0.0000  0.0000  1
  In  In4  12  0.0000  0.3709  0.5000  1
]