data_[K1Zr1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Zr  1.3300  1.5500  0.8600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8398]
_cell_length_b [7.3038]
_cell_length_c [8.0040]
_cell_angle_alpha [101.8225]
_cell_angle_beta [111.2688]
_cell_angle_gamma [96.8825]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KZrI6]
_chemical_formula_sum '[K1 Zr1 I6]'
_cell_volume [356.3564]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1.0
  Zr  Zr1  1  0.0000  0.0000  0.0000  1.0
  I  I2  2  0.2083  0.0991  0.7684  1.0
  I  I3  2  0.2135  0.6793  0.0350  1.0
  I  I4  2  0.3494  0.2371  0.3264  1.0
]