data_[K4As2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4482]
_cell_length_b [8.3184]
_cell_length_c [13.3015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7981]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2AsI6]
_chemical_formula_sum '[K4 As2 I12]'
_cell_volume [776.8007]
_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  0.2053  0.1014  0.7233  1.0
  As  As1  2  0.5000  0.0000  0.5000  1.0
  I  I2  4  0.1672  0.1847  0.4398  1.0
  I  I3  4  0.3062  0.7077  0.4911  1.0
  I  I4  4  0.3491  0.5439  0.7498  1.0
]