data_[Na6In3I14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [12.1556]
_cell_length_b [12.1556]
_cell_length_c [7.3907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Na6In3I14]
_chemical_formula_sum '[Na6 In3 I14]'
_cell_volume [945.7396]
_cell_formula_units_Z [1]
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  3  0.3255  0.1628  0.2307  1
  Na  Na1  3  0.5022  0.0044  0.7438  1
  In  In2  1  0.0000  0.0000  0.8837  1
  In  In3  1  0.3333  0.6667  0.3940  1
  In  In4  1  0.6667  0.3333  0.4008  1
  I  I5  3  0.1198  0.2396  0.0421  1
  I  I6  3  0.2136  0.4272  0.5513  1
  I  I7  3  0.4172  0.2086  0.6400  1
  I  I8  3  0.5395  0.0790  0.1669  1
  I  I9  1  0.0000  0.0000  0.5153  1
  I  I10  1  0.3333  0.6667  0.0247  1
]