data_BaSr2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54
_cell_length_b   7.54
_cell_length_c   6.48
_cell_angle_alpha   115.13
_cell_angle_beta   115.13
_cell_angle_gamma   33.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Sc
_chemical_formula_sum   'Ba1 Sr2 Sc1'
_cell_volume   181.68
_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  0.52  0.0  0.74  1.0
  Sr  Sr2  1  0.3  0.0  0.12  1.0
  Sr  Sr3  1  0.47  0.0  0.39  1.0
  Sc  Sc1  1  0.07  0.0  0.47  1.0

data_BaSr2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.33
_cell_length_b   6.48
_cell_length_c   7.54
_cell_angle_alpha   115.13
_cell_angle_beta   106.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Sc
_chemical_formula_sum   'Ba1 Sr2 Sc1'
_cell_volume   181.68
_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  0.74  0.52  1.0
  Sr  Sr1  1  0.0  0.12  0.3  1.0
  Sr  Sr2  1  0.0  0.39  0.47  1.0
  Sc  Sc3  1  0.0  0.47  0.07  1.0

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