data_[Zr4I8]
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 [Pmn2_1]
_cell_length_a [3.7764]
_cell_length_b [6.9247]
_cell_length_c [16.3643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [ZrI2]
_chemical_formula_sum '[Zr4 I8]'
_cell_volume [427.9381]
_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
[
  Zr  Zr0  2  0.0000  0.4908  0.0070  1.0
  Zr  Zr1  2  0.0000  0.8836  0.5005  1.0
  I  I2  2  0.0000  0.2222  0.8689  1.0
  I  I3  2  0.0000  0.2770  0.4037  1.0
  I  I4  2  0.0000  0.6153  0.6385  1.0
  I  I5  2  0.0000  0.8842  0.1037  1.0
]