data_K2GeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96
_cell_length_b   7.59
_cell_length_c   8.71
_cell_angle_alpha   74.85
_cell_angle_beta   71.94
_cell_angle_gamma   66.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2GeSe3
_chemical_formula_sum   'K4 Ge2 Se6'
_cell_volume   396.08
_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  K2  1  0.38  0.17  0.59  1.0
  K  K3  1  0.1  0.55  0.95  1.0
  K  K4  1  0.6  0.71  0.23  1.0
  K  K5  1  0.31  0.09  0.59  1.0
  Ge  Ge0  1  0.04  0.31  0.61  1.0
  Ge  Ge1  1  0.66  0.95  0.57  1.0
  Se  Se6  1  0.01  0.87  0.48  1.0
  Se  Se7  1  0.58  0.32  0.86  1.0
  Se  Se8  1  0.74  0.6  0.87  1.0
  Se  Se9  1  0.96  0.66  0.31  1.0
  Se  Se10  1  0.12  0.94  0.32  1.0
  Se  Se11  1  0.69  0.39  0.7  1.0

data_K2GeSe3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.96
_cell_length_b   7.59
_cell_length_c   8.71
_cell_angle_alpha   74.85
_cell_angle_beta   71.94
_cell_angle_gamma   66.42
_symmetry_Int_Tables_number   2
_chemical_formula_structural   K2GeSe3
_chemical_formula_sum   'K4 Ge2 Se6'
_cell_volume   396.08
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.03  0.04  0.5  1.0
  K  K1  2  0.25  0.58  0.14  1.0
  Ge  Ge2  2  0.31  0.82  0.48  1.0
  Se  Se3  2  0.23  0.19  0.77  1.0
  Se  Se4  2  0.34  0.26  0.61  1.0
  Se  Se5  2  0.39  0.47  0.78  1.0

K K K K Ge Ge Se Se Se Se Se Se
K K K K Ge Ge Se Se Se Se Se Se 0 3 o o o 0 4 o o o 0 5 o - o 1 8 - o o 1 9 - o + 1 7 o o o 2 10 o o o 2 8 o o - 2 9 o o o 3 4 o o o 3 5 o - o 4 11 - o o 4 8 - o o 4 9 - o o 5 6 + o o 5 8 o o o 5 9 o o o 6 10 o o o 6 9 - o o 7 11 o o o 7 8 o o o 8 11 o o o 9 10 + o o 