data_[Zr2In4I12]
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 [P2_1/c]
_cell_length_a [7.9299]
_cell_length_b [8.6419]
_cell_length_c [13.3998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zr(InI3)2]
_chemical_formula_sum '[Zr2 In4 I12]'
_cell_volume [781.2936]
_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  0.5000  0.0000  0.5000  1.0
  In  In1  4  0.1817  0.1086  0.7170  1.0
  I  I2  4  0.1541  0.1786  0.4508  1.0
  I  I3  4  0.2742  0.7171  0.4410  1.0
  I  I4  4  0.3895  0.0318  0.2588  1.0
]