data_BaGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGe3
_chemical_formula_sum   'Ba2 Ge6'
_cell_volume   214.24
_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  0.0  0.96  0.32  1.0
  Ba  Ba1  1  0.43  0.98  0.95  1.0
  Ge  Ge2  1  0.87  0.19  0.95  1.0
  Ge  Ge3  1  0.0  0.5  0.95  1.0
  Ge  Ge4  1  0.13  0.19  0.95  1.0
  Ge  Ge5  1  0.55  0.75  0.32  1.0
  Ge  Ge6  1  0.43  0.43  0.32  1.0
  Ge  Ge7  1  0.3  0.75  0.32  1.0

data_BaGe3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.26
_cell_length_b   6.86
_cell_length_c   6.86
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaGe3
_chemical_formula_sum   'Ba2 Ge6'
_cell_volume   214.24
_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
  Ba  Ba0  2  0.18  0.79  0.49  1.0
  Ge  Ge1  2  0.18  0.09  0.28  1.0
  Ge  Ge2  2  0.18  0.21  0.96  1.0
  Ge  Ge3  2  0.18  0.34  0.28  1.0

Ba Ba Ge Ge Ge Ge Ge Ge
Ba Ba Ge Ge Ge Ge Ge Ge 0 5 - o o 0 2 - + - 0 4 o + - 1 7 o o + 1 5 o o + 1 2 o + o 2 3 + o o 2 4 + o o 5 7 o o o 5 6 o o o 