data_Ba3Ge5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   10.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   79.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Ge5
_chemical_formula_sum   'Ba6 Ge10'
_cell_volume   472.38
_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
  Ba  Ba0  1  0.22  0.34  0.84  1.0
  Ba  Ba1  1  0.22  0.66  0.61  1.0
  Ba  Ba2  1  0.25  0.0  0.0  1.0
  Ba  Ba3  1  0.19  0.0  0.23  1.0
  Ba  Ba4  1  0.19  0.0  0.0  1.0
  Ba  Ba5  1  0.25  0.0  0.23  1.0
  Ge  Ge6  1  0.34  0.14  0.84  1.0
  Ge  Ge7  1  0.1  0.86  0.61  1.0
  Ge  Ge8  1  0.1  0.14  0.84  1.0
  Ge  Ge9  1  0.34  0.86  0.61  1.0
  Ge  Ge10  1  0.22  0.26  0.84  1.0
  Ge  Ge11  1  0.22  0.74  0.61  1.0
  Ge  Ge12  1  0.22  0.24  0.7  1.0
  Ge  Ge13  1  0.22  0.76  0.47  1.0
  Ge  Ge14  1  0.22  0.24  0.98  1.0
  Ge  Ge15  1  0.22  0.76  0.75  1.0

data_Ba3Ge5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   10.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Ge5
_chemical_formula_sum   'Ba6 Ge10'
_cell_volume   472.38
_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
  Ba  Ba0  1  0.19  0.0  0.0  1.0
  Ba  Ba1  1  0.19  0.0  0.77  1.0
  Ba  Ba2  1  0.22  0.34  0.39  1.0
  Ba  Ba3  1  0.22  0.66  0.16  1.0
  Ba  Ba4  1  0.25  0.0  0.0  1.0
  Ba  Ba5  1  0.25  0.0  0.77  1.0
  Ge  Ge6  1  0.1  0.14  0.39  1.0
  Ge  Ge7  1  0.1  0.86  0.16  1.0
  Ge  Ge8  1  0.22  0.24  0.25  1.0
  Ge  Ge9  1  0.22  0.24  0.53  1.0
  Ge  Ge10  1  0.22  0.26  0.39  1.0
  Ge  Ge11  1  0.22  0.74  0.16  1.0
  Ge  Ge12  1  0.22  0.76  0.02  1.0
  Ge  Ge13  1  0.22  0.76  0.3  1.0
  Ge  Ge14  1  0.34  0.14  0.39  1.0
  Ge  Ge15  1  0.34  0.86  0.16  1.0

Ba Ba Ba Ba Ba Ba Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge