data_BaSr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65
_cell_length_b   8.65
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr3
_chemical_formula_sum   'Ba2 Sr6'
_cell_volume   460.9
_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  0.33  0.5  0.33  1.0
  Ba  Ba1  1  0.0  1.0  0.78  1.0
  Sr  Sr2  1  0.16  0.25  0.78  1.0
  Sr  Sr3  1  0.49  0.25  0.78  1.0
  Sr  Sr4  1  0.33  0.0  0.78  1.0
  Sr  Sr5  1  0.17  0.25  0.33  1.0
  Sr  Sr6  1  0.83  0.25  0.33  1.0
  Sr  Sr7  1  0.0  0.49  0.33  1.0

data_BaSr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.11
_cell_length_b   8.65
_cell_length_c   8.65
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaSr3
_chemical_formula_sum   'Ba2 Sr6'
_cell_volume   460.9
_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  0.28  0.16  0.25  1.0
  Sr  Sr1  2  0.28  0.0  0.0  1.0
  Sr  Sr2  2  0.28  0.67  0.0  1.0
  Sr  Sr3  2  0.28  0.84  0.25  1.0

Ba Ba Sr Sr Sr Sr Sr Sr