data_[K4As4I12]
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 [9.2798]
_cell_length_b [8.6821]
_cell_length_c [12.7110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8956]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAsI3]
_chemical_formula_sum '[K4 As4 I12]'
_cell_volume [928.9371]
_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  0.1521  0.5634  0.2173  1.0
  As  As1  4  0.4938  0.6147  0.0627  1.0
  I  I2  4  0.1285  0.7201  0.9488  1.0
  I  I3  4  0.2479  0.2449  0.9390  1.0
  I  I4  4  0.3993  0.5538  0.7439  1.0
]