data_[K4Ge2Se6]
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 [P-1]
_cell_length_a [6.8789]
_cell_length_b [7.4323]
_cell_length_c [8.6445]
_cell_angle_alpha [75.3378]
_cell_angle_beta [73.2427]
_cell_angle_gamma [66.8253]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2GeSe3]
_chemical_formula_sum '[K4 Ge2 Se6]'
_cell_volume [384.1135]
_cell_formula_units_Z [2]
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  2  0.1526  0.4628  0.6803  1
  K  K1  2  0.3886  0.7975  0.8903  1
  Ge  Ge2  2  0.1398  0.9415  0.3163  1
  Se  Se3  2  0.1337  0.1844  0.0887  1
  Se  Se4  2  0.2238  0.0362  0.5349  1
  Se  Se5  2  0.3355  0.6156  0.2843  1
]