data_[K6Ca3Ge3I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.4296]
_cell_length_b [8.4296]
_cell_length_c [21.1267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [K2CaGeI6]
_chemical_formula_sum '[K6 Ca3 Ge3 I18]'
_cell_volume [1300.1118]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.4648  1.0
  K  K1  3  0.0000  0.0000  0.9650  1.0
  Ca  Ca2  3  0.0000  0.0000  0.1796  1.0
  Ge  Ge3  3  0.0000  0.0000  0.6789  1.0
  I  I4  9  0.0019  0.4082  0.4238  1.0
  I  I5  9  0.0788  0.7329  0.2596  1.0
]