data_[Zn5I8]
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
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [10.5532]
_cell_length_b [10.5532]
_cell_length_c [19.0364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Zn5I8]
_chemical_formula_sum '[Zn5 I8]'
_cell_volume [1836.0489]
_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
[
  Zn  Zn0  3  0.0000  0.1515  0.4733  1
  Zn  Zn1  2  0.3333  0.6667  0.5320  1
  I  I2  6  0.2030  0.7844  0.4490  1
  I  I3  2  0.3333  0.6667  0.6611  1
]