data_[Zr2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0776]
_cell_length_b [7.0832]
_cell_length_c [8.6824]
_cell_angle_alpha [67.7835]
_cell_angle_beta [66.3589]
_cell_angle_gamma [62.1029]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZrI3]
_chemical_formula_sum '[Zr2 I6]'
_cell_volume [342.5061]
_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
[
  Zr  Zr0  2  0.1373  0.1374  0.5001  1.0
  I  I1  2  0.0660  0.7650  0.7596  1.0
  I  I2  2  0.2239  0.5659  0.2896  1.0
  I  I3  2  0.4290  0.0855  0.7111  1.0
]