data_[K1Sc1Ge2I8]
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
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0551]
_cell_length_b [8.3376]
_cell_length_c [9.5174]
_cell_angle_alpha [99.8385]
_cell_angle_beta [95.0214]
_cell_angle_gamma [98.1846]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KSc(GeI4)2]
_chemical_formula_sum '[K1 Sc1 Ge2 I8]'
_cell_volume [542.3833]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Sc  Sc1  1  0.0000  0.0000  0.0000  1.0
  Ge  Ge2  2  0.4525  0.6176  0.7283  1.0
  I  I3  2  0.1465  0.6951  0.8905  1.0
  I  I4  2  0.2256  0.1922  0.8402  1.0
  I  I5  2  0.2782  0.6347  0.4678  1.0
  I  I6  2  0.3195  0.0701  0.2395  1.0
]