data_ScB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   3.5
_cell_angle_alpha   126.74
_cell_angle_beta   113.5
_cell_angle_gamma   90.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScB
_chemical_formula_sum   'Sc1 B1'
_cell_volume   29.71
_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  0.0  0.0  0.47  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_ScB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.5
_cell_length_c   3.5
_cell_angle_alpha   66.5
_cell_angle_beta   63.37
_cell_angle_gamma   63.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScB
_chemical_formula_sum   'Sc1 B1'
_cell_volume   29.71
_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  0.0  0.47  1.0
  B  B1  1  0.0  0.0  0.0  1.0

Sc B