data_ScTi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   2.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2B
_chemical_formula_sum   'Sc1 Ti2 B1'
_cell_volume   61.46
_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
  Sc  Sc1  1  0.73  0.0  0.0  1.0
  Ti  Ti2  1  0.37  0.07  0.46  1.0
  Ti  Ti3  1  0.37  0.93  0.46  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_ScTi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   109.44
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2B
_chemical_formula_sum   'Sc1 Ti2 B1'
_cell_volume   61.46
_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
  Sc  Sc0  1  0.0  0.73  0.0  1.0
  Ti  Ti1  1  0.46  0.37  0.93  1.0
  Ti  Ti2  1  0.46  0.37  0.07  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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