data_[Zn4In12I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [13.5081]
_cell_length_b [16.2912]
_cell_length_c [7.6698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Zn(InI2)3]
_chemical_formula_sum '[Zn4 In12 I24]'
_cell_volume [1687.8559]
_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
[
  Zn  Zn0  4  0.0000  0.2058  0.9453  1.0
  In  In1  8  0.1781  0.1011  0.5192  1.0
  In  In2  4  0.0000  0.4311  0.6466  1.0
  I  I3  8  0.1507  0.2816  0.7837  1.0
  I  I4  8  0.1585  0.4525  0.3480  1.0
  I  I5  4  0.0000  0.0513  0.8376  1.0
  I  I6  4  0.0000  0.2157  0.2833  1.0
]