data_[K1P1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5988]
_cell_length_b [8.1000]
_cell_length_c [8.1708]
_cell_angle_alpha [68.1787]
_cell_angle_beta [68.2555]
_cell_angle_gamma [68.5246]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KPI6]
_chemical_formula_sum '[K1 P1 I6]'
_cell_volume [363.1447]
_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  0.5000  0.5000  0.5000  1
  P  P1  1  0.0000  0.0000  0.0000  1
  I  I2  2  0.0033  0.3021  0.6896  1
  I  I3  2  0.2199  0.1293  0.1188  1
  I  I4  2  0.4041  0.7966  0.8071  1
]