data_[Na4I4Br14]
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 [C2/m]
_cell_length_a [10.3364]
_cell_length_b [13.1128]
_cell_length_c [7.3857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2I2Br7]
_chemical_formula_sum '[Na4 I4 Br14]'
_cell_volume [980.6215]
_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  0.3137  0.0000  1
  I  I1  4  0.2428  0.0000  0.3944  1
  Br  Br2  8  0.2363  0.1777  0.1205  1
  Br  Br3  4  0.0737  0.5000  0.2049  1
  Br  Br4  2  0.0000  0.0000  0.5000  1
]