data_Ba7Sb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.19
_cell_length_b   12.19
_cell_length_c   12.19
_cell_angle_alpha   37.64
_cell_angle_beta   37.64
_cell_angle_gamma   37.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba7Sb6
_chemical_formula_sum   'Ba7 Sb6'
_cell_volume   605.85
_cell_formula_units_Z   1
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  0.81  0.1  1.0
  Ba  Ba1  1  0.89  0.09  0.1  1.0
  Ba  Ba2  1  0.11  0.09  0.1  1.0
  Ba  Ba3  1  0.0  0.19  0.83  1.0
  Ba  Ba4  1  0.89  0.91  0.83  1.0
  Ba  Ba5  1  0.11  0.91  0.83  1.0
  Ba  Ba6  1  0.0  0.0  0.0  1.0
  Sb  Sb7  1  0.0  0.0  0.82  1.0
  Sb  Sb8  1  0.0  0.0  0.12  1.0
  Sb  Sb9  1  0.0  0.0  0.67  1.0
  Sb  Sb10  1  0.0  0.0  0.26  1.0
  Sb  Sb11  1  0.0  0.0  0.35  1.0
  Sb  Sb12  1  0.0  0.0  0.58  1.0

data_Ba7Sb6
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.86
_cell_length_b   7.86
_cell_length_c   12.19
_cell_angle_alpha   71.18
_cell_angle_beta   71.18
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba7Sb6
_chemical_formula_sum   'Ba7 Sb6'
_cell_volume   605.85
_cell_formula_units_Z   1
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  0.0  0.0  1.0
  Ba  Ba1  1  0.09  0.17  0.85  1.0
  Ba  Ba2  1  0.09  0.17  0.63  1.0
  Ba  Ba3  1  0.19  0.9  0.91  1.0
  Ba  Ba4  1  0.81  0.17  0.02  1.0
  Ba  Ba5  1  0.91  0.9  0.09  1.0
  Ba  Ba6  1  0.91  0.9  0.3  1.0
  Sb  Sb7  1  0.0  0.18  0.82  1.0
  Sb  Sb8  1  0.0  0.33  0.67  1.0
  Sb  Sb9  1  0.0  0.42  0.58  1.0
  Sb  Sb10  1  0.0  0.65  0.35  1.0
  Sb  Sb11  1  0.0  0.74  0.26  1.0
  Sb  Sb12  1  0.0  0.88  0.12  1.0

Ba Ba Ba Ba Ba Ba Ba Sb Sb Sb Sb Sb Sb
Ba Ba Ba Ba Ba Ba Ba Sb Sb Sb Sb Sb Sb 0 6 o + o 1 8 + o o 1 6 + o o 2 10 o o o 3 6 o o + 4 9 + + o 5 7 o + o 6 8 o o o 9 12 o o o 10 11 o o o 