data_[K6Y2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Y  1.2200  1.8000  1.0400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4152]
_cell_length_b [9.0632]
_cell_length_c [14.7788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3YI6]
_chemical_formula_sum '[K6 Y2 I12]'
_cell_volume [934.1647]
_cell_formula_units_Z [2]
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  0.2913  0.5908  0.2540  1.0
  K  K1  2  0.5000  0.0000  0.5000  1.0
  Y  Y2  2  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.0919  0.5496  0.7295  1.0
  I  I4  4  0.2356  0.2148  0.5743  1.0
  I  I5  4  0.3561  0.6751  0.5626  1.0
]