data_[Na6Al6In16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Al  1.6100  1.2500  0.6750
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.1371]
_cell_length_b [10.2708]
_cell_length_c [13.4759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Na3Al3In8]
_chemical_formula_sum '[Na6 Al6 In16]'
_cell_volume [711.0236]
_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  0.2276  1
  Na  Na1  2  0.0000  0.0000  0.5000  1
  Al  Al2  4  0.0000  0.1327  0.0000  1
  Al  Al3  2  0.0000  0.5000  0.5000  1
  In  In4  8  0.0000  0.2987  0.3544  1
  In  In5  8  0.0000  0.3567  0.1302  1
]