data_[K12Ge4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7965]
_cell_length_b [12.5772]
_cell_length_c [8.3249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3GeS3]
_chemical_formula_sum '[K12 Ge4 S12]'
_cell_volume [823.0493]
_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  0.0000  0.3319  0.5000  1.0
  K  K1  4  0.2161  0.0000  0.6856  1.0
  K  K2  4  0.2500  0.2500  0.0000  1.0
  Ge  Ge3  4  0.1184  0.0000  0.1564  1.0
  S  S4  8  0.0966  0.1462  0.2998  1.0
  S  S5  4  0.1316  0.5000  0.8571  1.0
]