data_[Zr2In4I16]
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/m]
_cell_length_a [14.1074]
_cell_length_b [11.0415]
_cell_length_c [7.6826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr(InI4)2]
_chemical_formula_sum '[Zr2 In4 I16]'
_cell_volume [1165.5380]
_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  0.0000  0.0000  1.0
  In  In1  4  0.1859  0.0000  0.6413  1.0
  I  I2  8  0.0717  0.1814  0.7951  1.0
  I  I3  4  0.1184  0.5000  0.1911  1.0
  I  I4  4  0.1905  0.0000  0.2508  1.0
]