data_[Zr4In4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2519]
_cell_length_b [8.4889]
_cell_length_c [11.0452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9799]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZrInI5]
_chemical_formula_sum '[Zr4 In4 I20]'
_cell_volume [1499.9882]
_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  4  0.0000  0.0000  0.0000  1
  In  In1  4  0.0000  0.4183  0.2500  1
  I  I2  8  0.1253  0.2233  0.5116  1
  I  I3  8  0.1261  0.2221  0.1356  1
  I  I4  4  0.0000  0.1322  0.7500  1
]