data_[Zn4P8I2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.0742]
_cell_length_b [6.0742]
_cell_length_c [12.0742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Zn2P4IBr]
_chemical_formula_sum '[Zn4 P8 I2 Br2]'
_cell_volume [445.4854]
_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
[
  Zn  Zn0  2  0.0000  0.0000  0.5000  1
  Zn  Zn1  2  0.0000  0.5000  0.7500  1
  P  P2  8  0.0996  0.1433  0.6736  1
  I  I3  2  0.0000  0.5000  0.2500  1
  Br  Br4  2  0.0000  0.0000  0.0000  1
]