data_[Zn8I4Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.6263]
_cell_length_b [15.5668]
_cell_length_c [14.2719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Zn2IBr6]
_chemical_formula_sum '[Zn8 I4 Br24]'
_cell_volume [1472.1553]
_cell_formula_units_Z [4]
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
[
  Zn  Zn0  8  0.1726  0.3215  0.5000  1
  I  I1  4  0.0000  0.5000  0.2500  1
  Br  Br2  16  0.1920  0.1110  0.1401  1
  Br  Br3  8  0.1977  0.6723  0.5000  1
]