data_BaSc2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.47
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   101.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2B
_chemical_formula_sum   'Ba1 Sc2 B1'
_cell_volume   103.38
_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  Ba1  1  0.9  0.74  0.38  1.0
  Sc  Sc2  1  0.54  0.0  0.58  1.0
  Sc  Sc3  1  0.35  0.74  0.53  1.0
  B  B0  1  0.15  0.0  0.3  1.0

data_BaSc2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.58
_cell_length_c   8.49
_cell_angle_alpha   101.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2B
_chemical_formula_sum   'Ba1 Sc2 B1'
_cell_volume   103.38
_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  0.26  0.1  0.62  1.0
  Sc  Sc1  1  0.0  0.46  0.42  1.0
  Sc  Sc2  1  0.26  0.65  0.47  1.0
  B  B3  1  0.0  0.85  0.7  1.0

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