data_[K12In3I15]
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 [R-3m]
_cell_length_a [5.0702]
_cell_length_b [5.0702]
_cell_length_c [62.1418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K4InI5]
_chemical_formula_sum '[K12 In3 I15]'
_cell_volume [1383.4701]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.1006  1.0
  K  K1  6  0.0000  0.0000  0.2998  1.0
  In  In2  3  -0.0000  -0.0000  0.5000  1.0
  I  I3  6  0.0000  0.0000  0.1993  1.0
  I  I4  6  0.0000  0.0000  0.4004  1.0
  I  I5  3  0.0000  0.0000  0.0000  1.0
]