data_[K8Ge4S12]
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 [13.4335]
_cell_length_b [6.7918]
_cell_length_c [9.5435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6481]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2GeS3]
_chemical_formula_sum '[K8 Ge4 S12]'
_cell_volume [707.5596]
_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  0.0857  0.0000  0.3724  1.0
  K  K1  4  0.1816  0.5000  0.8118  1.0
  Ge  Ge2  4  0.1225  0.5000  0.1862  1.0
  S  S3  4  0.0000  0.2506  0.0000  1.0
  S  S4  4  0.1191  0.5000  0.4109  1.0
  S  S5  4  0.2002  0.0000  0.7771  1.0
]