data_[K4Te4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3455]
_cell_length_b [15.6707]
_cell_length_c [5.6983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KTeI3]
_chemical_formula_sum '[K4 Te4 I12]'
_cell_volume [990.4336]
_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  0.0000  0.2198  0.0000  1.0
  Te  Te1  4  0.1695  0.5000  0.4215  1.0
  I  I2  8  0.1971  0.1392  0.6568  1.0
  I  I3  4  0.0000  0.3667  0.5000  1.0
]