data_BaSr2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   6.91
_cell_angle_alpha   131.02
_cell_angle_beta   131.02
_cell_angle_gamma   71.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Sc
_chemical_formula_sum   'Ba1 Sr2 Sc1'
_cell_volume   183.82
_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  0.86  0.8  1.0
  Sr  Sr2  1  0.86  0.0  0.8  1.0
  Sr  Sr3  1  0.0  0.0  0.6  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0

data_BaSr2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   6.91
_cell_angle_alpha   114.49
_cell_angle_beta   114.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Sc
_chemical_formula_sum   'Ba1 Sr2 Sc1'
_cell_volume   183.82
_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  0.93  0.8  0.93  1.0
  Sr  Sr1  1  0.6  0.6  0.6  1.0
  Sr  Sr2  1  0.8  0.93  0.93  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0

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