data_BaSr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11
_cell_length_b   8.11
_cell_length_c   8.11
_cell_angle_alpha   144.75
_cell_angle_beta   129.55
_cell_angle_gamma   63.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr
_chemical_formula_sum   'Ba2 Sr2'
_cell_volume   235.14
_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  0.46  0.73  0.7  1.0
  Ba  Ba1  1  0.0  0.73  0.21  1.0
  Sr  Sr2  1  0.0  0.19  0.77  1.0
  Sr  Sr3  1  0.46  0.27  0.15  1.0

data_BaSr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.91
_cell_length_b   6.92
_cell_length_c   8.11
_cell_angle_alpha   115.22
_cell_angle_beta   107.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaSr
_chemical_formula_sum   'Ba2 Sr2'
_cell_volume   235.14
_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  0.0  0.74  0.52  1.0
  Sr  Sr1  2  0.46  0.65  0.42  1.0

Ba Ba Sr Sr
Ba Ba Sr Sr 0 3 o + + 0 3 o o o 1 2 o + o 1 2 o o - 2 3 o o + 