data_[K4In12I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [20.6126]
_cell_length_b [11.3669]
_cell_length_c [16.0385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.9687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K(InI3)3]
_chemical_formula_sum '[K4 In12 I36]'
_cell_volume [2921.6907]
_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
[
  K  K0  4  0.0028  0.5181  0.0264  1
  In  In1  4  0.0125  0.1859  0.7712  1
  In  In2  4  0.1748  0.1472  0.3021  1
  In  In3  4  0.3203  0.3750  0.6930  1
  I  I4  4  0.0297  0.2094  0.0999  1
  I  I5  4  0.0686  0.4035  0.8637  1
  I  I6  4  0.1389  0.9785  0.4125  1
  I  I7  4  0.2096  0.3763  0.7377  1
  I  I8  4  0.2461  0.3253  0.4703  1
  I  I9  4  0.2875  0.0263  0.2925  1
  I  I10  4  0.3757  0.3739  0.2637  1
  I  I11  4  0.4580  0.2267  0.8185  1
  I  I12  4  0.4653  0.3207  0.0706  1
]