data_[K4Se4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2667]
_cell_length_b [8.8287]
_cell_length_c [10.2375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KSeI3]
_chemical_formula_sum '[K4 Se4 I12]'
_cell_volume [901.4813]
_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  0.2723  0.5751  0.3067  1.0
  Se  Se1  4  0.2927  0.1201  0.3215  1.0
  I  I2  4  0.0773  0.5717  0.7691  1.0
  I  I3  4  0.2469  0.2481  0.5549  1.0
  I  I4  4  0.4558  0.7063  0.6271  1.0
]