data_Ba3Sr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.84
_cell_length_b   8.84
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Sr
_chemical_formula_sum   'Ba6 Sr2'
_cell_volume   493.04
_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  0.21  0.38  0.47  1.0
  Ba  Ba1  1  0.79  0.38  0.47  1.0
  Ba  Ba2  1  0.0  0.55  0.47  1.0
  Ba  Ba3  1  0.21  0.28  0.82  1.0
  Ba  Ba4  1  0.63  0.28  0.82  1.0
  Ba  Ba5  1  0.42  0.1  0.82  1.0
  Sr  Sr6  1  0.42  0.55  0.47  1.0
  Sr  Sr7  1  0.0  0.1  0.82  1.0

data_Ba3Sr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.29
_cell_length_b   8.84
_cell_length_c   8.84
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba3Sr
_chemical_formula_sum   'Ba6 Sr2'
_cell_volume   493.04
_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  0.32  0.58  0.05  1.0
  Ba  Ba1  2  0.32  0.79  0.22  1.0
  Ba  Ba2  2  0.32  1.0  0.05  1.0
  Sr  Sr3  2  0.32  0.21  0.22  1.0

Ba Ba Ba Ba Ba Ba Sr Sr
Ba Ba Ba Ba Ba Ba Sr Sr 0 6 o o o 1 2 + o o 3 7 o o o 4 5 o o o 