data_[K8Ge4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9914]
_cell_length_b [7.0577]
_cell_length_c [9.9771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2GeSe3]
_chemical_formula_sum '[K8 Ge4 Se12]'
_cell_volume [809.3779]
_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  0.0920  0.5000  0.3830  1.0
  K  K1  4  0.1772  0.0000  0.8165  1.0
  Ge  Ge2  4  0.1229  0.0000  0.1858  1.0
  Se  Se3  4  0.0000  0.2569  0.0000  1.0
  Se  Se4  4  0.1171  0.0000  0.4150  1.0
  Se  Se5  4  0.1967  0.5000  0.7789  1.0
]