data_[Na1Li1I2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Li  0.9800  1.4500  0.9000
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0487]
_cell_length_b [8.2141]
_cell_length_c [8.3496]
_cell_angle_alpha [73.1010]
_cell_angle_beta [76.5221]
_cell_angle_gamma [69.1088]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaLi(IBr3)2]
_chemical_formula_sum '[Na1 Li1 I2 Br6]'
_cell_volume [366.9296]
_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  1  0.5664  0.4197  0.5667  1
  Li  Li1  1  0.0750  0.8667  0.0292  1
  I  I2  1  0.0877  0.2889  0.2468  1
  I  I3  1  0.8740  0.7247  0.7632  1
  Br  Br4  1  0.0529  0.3932  0.7081  1
  Br  Br5  1  0.2536  0.9396  0.2396  1
  Br  Br6  1  0.3726  0.7206  0.7738  1
  Br  Br7  1  0.5808  0.2921  0.2639  1
  Br  Br8  1  0.7348  0.0524  0.8396  1
  Br  Br9  1  0.8901  0.6390  0.2665  1
]