data_[Na12Tl8In2]
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 [P6_3mc]
_cell_length_a [10.9704]
_cell_length_b [10.9704]
_cell_length_c [6.7557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Na6Tl4In]
_chemical_formula_sum '[Na12 Tl8 In2]'
_cell_volume [704.1138]
_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  6  0.0015  0.5008  0.1628  1
  Na  Na1  6  0.1445  0.2890  0.9257  1
  Tl  Tl2  6  0.1972  0.3943  0.4300  1
  Tl  Tl3  2  0.3333  0.6667  0.7313  1
  In  In4  2  0.3333  0.6667  0.1862  1
]