data_BaSrSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   5.29
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrSc2
_chemical_formula_sum   'Ba1 Sr1 Sc2'
_cell_volume   148.78
_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  0.0  0.75  1.0
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.87  0.65  0.64  1.0
  Sc  Sc2  1  0.87  0.65  0.87  1.0

data_BaSrSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   5.29
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrSc2
_chemical_formula_sum   'Ba1 Sr1 Sc2'
_cell_volume   148.78
_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  0.0  0.75  1.0
  Sr  Sr1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.87  0.65  0.64  1.0
  Sc  Sc3  1  0.87  0.65  0.87  1.0

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