data_BaSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97
_cell_length_b   6.97
_cell_length_c   6.57
_cell_angle_alpha   107.64
_cell_angle_beta   107.64
_cell_angle_gamma   76.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSb3
_chemical_formula_sum   'Ba2 Sb6'
_cell_volume   286.18
_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  0.47  0.0  0.95  1.0
  Ba  Ba1  1  0.96  0.0  0.11  1.0
  Sb  Sb2  1  0.86  0.0  0.67  1.0
  Sb  Sb3  1  0.97  0.9  0.83  1.0
  Sb  Sb4  1  0.46  0.9  0.23  1.0
  Sb  Sb5  1  0.97  0.1  0.83  1.0
  Sb  Sb6  1  0.46  0.1  0.23  1.0
  Sb  Sb7  1  0.57  0.0  0.39  1.0

data_BaSb3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.57
_cell_length_b   6.97
_cell_length_c   6.97
_cell_angle_alpha   76.31
_cell_angle_beta   72.36
_cell_angle_gamma   72.36
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaSb3
_chemical_formula_sum   'Ba2 Sb6'
_cell_volume   286.18
_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  0.08  0.75  0.0  1.0
  Sb  Sb1  2  0.2  0.26  0.1  1.0
  Sb  Sb2  2  0.2  0.26  0.9  1.0
  Sb  Sb3  2  0.36  0.15  0.0  1.0

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