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 [6.0917]
_cell_length_b [8.2200]
_cell_length_c [8.3627]
_cell_angle_alpha [73.0743]
_cell_angle_beta [76.4847]
_cell_angle_gamma [68.9503]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaLi(IBr3)2]
_chemical_formula_sum '[Na1 Li1 I2 Br6]'
_cell_volume [369.9485]
_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  0.5660  0.4197  0.5675  1.0
  Li  Li1  1  0.0751  0.8668  0.0285  1.0
  I  I2  1  0.0878  0.2892  0.2459  1.0
  I  I3  1  0.8741  0.7247  0.7629  1.0
  Br  Br4  1  0.0533  0.3927  0.7080  1.0
  Br  Br5  1  0.2533  0.9400  0.2396  1.0
  Br  Br6  1  0.3724  0.7205  0.7743  1.0
  Br  Br7  1  0.5808  0.2920  0.2644  1.0
  Br  Br8  1  0.7347  0.0527  0.8399  1.0
  Br  Br9  1  0.8904  0.6386  0.2666  1.0
]