data_[Na2I2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4004]
_cell_length_b [7.6276]
_cell_length_c [8.8103]
_cell_angle_alpha [76.6219]
_cell_angle_beta [69.5453]
_cell_angle_gamma [70.8674]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaIBr3]
_chemical_formula_sum '[Na2 I2 Br6]'
_cell_volume [377.4055]
_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  2  0.1803  0.4331  0.6946  1.0
  I  I1  2  0.2118  0.9189  0.1904  1.0
  Br  Br2  2  0.1041  0.2819  0.0655  1.0
  Br  Br3  2  0.2974  0.0298  0.5917  1.0
  Br  Br4  2  0.3252  0.5464  0.3268  1.0
]