data_[Na12Tl24In4]
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 [Cmc2_1]
_cell_length_a [12.9771]
_cell_length_b [15.6940]
_cell_length_c [6.1318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na3Tl6In]
_chemical_formula_sum '[Na12 Tl24 In4]'
_cell_volume [1248.8063]
_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  8  0.2072  0.0889  0.5428  1.0
  Na  Na1  4  0.0000  0.3644  0.9271  1.0
  Tl  Tl2  8  0.1220  0.4431  0.4669  1.0
  Tl  Tl3  8  0.2126  0.2098  0.0518  1.0
  Tl  Tl4  4  0.0000  0.0471  0.2574  1.0
  Tl  Tl5  4  0.0000  0.2515  0.3832  1.0
  In  In6  4  0.0000  0.1551  0.8239  1.0
]