data_[Zr2Sb2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sb  2.0500  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.7538]
_cell_length_b [13.3443]
_cell_length_c [7.7378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1416]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [ZrSbI6]
_chemical_formula_sum '[Zr2 Sb2 I12]'
_cell_volume [756.3567]
_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  0.0000  0.1672  0.0000  1
  Sb  Sb1  2  0.0000  0.8338  0.0000  1
  I  I2  4  0.2089  0.0070  0.2344  1
  I  I3  4  0.2337  0.1784  0.7699  1
  I  I4  4  0.2463  0.3140  0.2319  1
]