data_[Zr2I13]
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 [8.4560]
_cell_length_b [8.7094]
_cell_length_c [12.5444]
_cell_angle_alpha [75.9359]
_cell_angle_beta [84.9823]
_cell_angle_gamma [65.9922]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr2I13]
_chemical_formula_sum '[Zr2 I13]'
_cell_volume [818.5677]
_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
[
  Zr  Zr0  2  0.4442  0.8266  0.2803  1.0
  I  I1  2  0.0487  0.0224  0.2227  1.0
  I  I2  2  0.0566  0.4540  0.9007  1.0
  I  I3  2  0.2025  0.3504  0.6594  1.0
  I  I4  2  0.3222  0.8581  0.4865  1.0
  I  I5  2  0.4264  0.5738  0.1959  1.0
  I  I6  2  0.4820  0.1033  0.1428  1.0
  I  I7  1  0.0000  0.0000  0.0000  1.0
]