data_Ca3Al2Ge3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.41
_cell_length_b   4.37
_cell_length_c   14.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Al2Ge3
_chemical_formula_sum   'Ca12 Al8 Ge12'
_cell_volume   736.47
_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
  Ca  Ca8  1  0.5  0.27  0.47  1.0
  Ca  Ca9  1  0.2  0.09  0.86  1.0
  Ca  Ca10  1  0.91  0.09  0.31  1.0
  Ca  Ca11  1  0.21  0.27  0.92  1.0
  Ca  Ca12  1  0.1  0.09  0.39  1.0
  Ca  Ca13  1  0.01  0.27  0.78  1.0
  Ca  Ca14  1  0.31  0.27  0.39  1.0
  Ca  Ca15  1  0.4  0.09  0.0  1.0
  Ca  Ca16  1  0.51  0.09  0.98  1.0
  Ca  Ca17  1  0.2  0.27  0.37  1.0
  Ca  Ca18  1  0.9  0.27  0.8  1.0
  Ca  Ca19  1  0.21  0.09  0.41  1.0
  Al  Al0  1  0.09  0.09  0.09  1.0
  Al  Al1  1  0.62  0.27  0.48  1.0
  Al  Al2  1  0.32  0.27  0.69  1.0
  Al  Al3  1  0.79  0.09  0.3  1.0
  Al  Al4  1  0.07  0.27  0.09  1.0
  Al  Al5  1  0.64  0.09  0.48  1.0
  Al  Al6  1  0.34  0.09  0.69  1.0
  Al  Al7  1  0.77  0.27  0.3  1.0
  Ge  Ge20  1  0.14  0.09  0.8  1.0
  Ge  Ge21  1  0.98  0.27  0.41  1.0
  Ge  Ge22  1  0.27  0.27  0.98  1.0
  Ge  Ge23  1  0.43  0.09  0.37  1.0
  Ge  Ge24  1  0.11  0.09  0.43  1.0
  Ge  Ge25  1  0.6  0.27  0.83  1.0
  Ge  Ge26  1  0.3  0.27  0.35  1.0
  Ge  Ge27  1  0.81  0.09  0.96  1.0
  Ge  Ge28  1  0.89  0.09  0.73  1.0
  Ge  Ge29  1  0.81  0.27  0.33  1.0
  Ge  Ge30  1  0.52  0.27  0.06  1.0
  Ge  Ge31  1  0.6  0.09  0.45  1.0

data_Ca3Al2Ge3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.37
_cell_length_b   11.41
_cell_length_c   14.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca3Al2Ge3
_chemical_formula_sum   'Ca12 Al8 Ge12'
_cell_volume   736.47
_cell_formula_units_Z   4
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
  Ca  Ca0  2  0.41  0.2  0.42  1.0
  Ca  Ca1  2  0.41  0.51  0.52  1.0
  Ca  Ca2  2  0.41  0.69  0.11  1.0
  Ca  Ca3  2  0.41  0.4  0.5  1.0
  Ca  Ca4  2  0.41  0.5  0.97  1.0
  Ca  Ca5  2  0.41  0.8  0.09  1.0
  Al  Al6  2  0.41  0.09  0.41  1.0
  Al  Al7  2  0.41  0.64  0.8  1.0
  Al  Al8  2  0.41  0.38  0.2  1.0
  Al  Al9  2  0.41  0.93  0.59  1.0
  Ge  Ge10  2  0.41  0.11  0.07  1.0
  Ge  Ge11  2  0.41  0.73  0.48  1.0
  Ge  Ge12  2  0.41  0.89  0.56  1.0
  Ge  Ge13  2  0.41  0.19  0.83  1.0
  Ge  Ge14  2  0.41  0.4  0.54  1.0
  Ge  Ge15  2  0.41  0.43  0.91  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Al Al Al Al Al Al Al Al Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge