data_[K4Sc4I14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2586]
_cell_length_b [15.7627]
_cell_length_c [8.0666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Sc2I7]
_chemical_formula_sum '[K4 Sc4 I14]'
_cell_volume [1162.1551]
_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  0.0000  0.3045  0.5000  1.0
  Sc  Sc1  4  0.2102  0.5000  0.1062  1.0
  I  I2  8  0.2338  0.1635  0.7551  1.0
  I  I3  4  0.0735  0.5000  0.7634  1.0
  I  I4  2  0.0000  0.0000  0.0000  1.0
]