data_Cs5GeP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.47
_cell_length_b   6.01
_cell_length_c   15.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs5GeP3
_chemical_formula_sum   'Cs20 Ge4 P12'
_cell_volume   1389.86
_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
  Cs  Cs0  1  0.88  0.5  0.82  1.0
  Cs  Cs1  1  0.39  0.51  0.75  1.0
  Cs  Cs2  1  0.85  0.5  0.32  1.0
  Cs  Cs3  1  0.82  0.51  1.0  1.0
  Cs  Cs4  1  0.91  0.5  0.34  1.0
  Cs  Cs5  1  0.14  0.5  0.65  1.0
  Cs  Cs6  1  0.59  0.51  0.99  1.0
  Cs  Cs7  1  0.62  0.5  0.67  1.0
  Cs  Cs8  1  0.16  0.51  0.24  1.0
  Cs  Cs9  1  0.11  0.5  0.18  1.0
  Cs  Cs10  1  0.35  0.51  0.81  1.0
  Cs  Cs11  1  0.31  0.5  0.75  1.0
  Cs  Cs12  1  0.85  0.51  0.31  1.0
  Cs  Cs13  1  0.88  0.5  0.99  1.0
  Cs  Cs14  1  0.32  0.51  0.33  1.0
  Cs  Cs15  1  0.56  0.51  0.64  1.0
  Cs  Cs16  1  0.64  0.5  0.99  1.0
  Cs  Cs17  1  0.61  0.51  0.67  1.0
  Cs  Cs18  1  0.07  0.5  0.23  1.0
  Cs  Cs19  1  0.58  0.51  0.17  1.0
  Ge  Ge20  1  0.46  0.51  0.03  1.0
  Ge  Ge21  1  0.69  0.51  0.96  1.0
  Ge  Ge22  1  0.77  0.5  0.02  1.0
  Ge  Ge23  1  0.0  0.5  0.95  1.0
  P  P24  1  0.66  0.5  0.17  1.0
  P  P25  1  0.72  0.51  0.41  1.0
  P  P26  1  0.94  0.51  0.74  1.0
  P  P27  1  0.17  0.51  0.25  1.0
  P  P28  1  0.96  0.51  0.58  1.0
  P  P29  1  0.43  0.5  0.83  1.0
  P  P30  1  0.04  0.51  0.16  1.0
  P  P31  1  0.51  0.5  0.4  1.0
  P  P32  1  0.29  0.5  0.73  1.0
  P  P33  1  0.53  0.5  0.25  1.0
  P  P34  1  0.74  0.5  0.57  1.0
  P  P35  1  0.8  0.51  0.82  1.0

data_Cs5GeP3
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   14.47
_cell_length_b   6.01
_cell_length_c   15.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   Cs5GeP3
_chemical_formula_sum   'Cs20 Ge4 P12'
_cell_volume   1389.86
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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
  Cs  Cs0  2  0.07  0.5  0.25  1.0
  Cs  Cs1  2  0.09  0.5  0.84  1.0
  Cs  Cs2  2  0.12  0.5  0.32  1.0
  Cs  Cs3  2  0.16  0.5  0.26  1.0
  Cs  Cs4  2  0.32  0.5  0.15  1.0
  Cs  Cs5  2  0.35  0.5  0.68  1.0
  Cs  Cs6  2  0.36  0.5  0.5  1.0
  Cs  Cs7  2  0.38  0.5  0.17  1.0
  Cs  Cs8  2  0.39  0.5  0.18  1.0
  Cs  Cs9  2  0.41  0.5  0.49  1.0
  Ge  Ge10  2  0.23  0.5  0.54  1.0
  Ge  Ge11  2  0.46  0.5  0.47  1.0
  P  P12  2  0.06  0.5  0.24  1.0
  P  P13  2  0.2  0.5  0.33  1.0
  P  P14  2  0.28  0.5  0.91  1.0
  P  P15  2  0.29  0.5  0.75  1.0
  P  P16  2  0.43  0.5  0.67  1.0
  P  P17  2  0.49  0.5  0.92  1.0

Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Ge Ge Ge Ge P P P P P P P P P P P P
Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Ge Ge Ge Ge P P P P P P P P P P P P 0 35 o o o 0 26 o o o 1 11 o o o 1 10 o o o 1 29 o o o 2 12 o o o 2 4 o o o 2 25 o o o 3 22 o o + 3 13 o o o 4 12 o o o 5 28 - o o 5 32 o o o 5 11 o o o 6 16 o o o 6 20 o o + 7 17 o o o 7 15 o o o 7 34 o o o 8 27 o o o 8 9 o o o 8 14 o o o 8 18 o o o 9 30 o o o 9 18 o o o 10 11 o o o 10 29 o o o 11 32 o o o 12 25 o o o 13 23 + o o 14 27 o o o 14 31 o o o 15 17 o o o 16 21 o o o 17 34 o o o 18 30 o o o 19 24 o o o 19 33 o o o 25 34 o o o 25 31 o o o 26 28 o o o 28 34 o o o 31 33 o o o 