data_ScB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.18
_cell_length_c   4.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScB
_chemical_formula_sum   'Sc2 B2'
_cell_volume   51.8
_cell_formula_units_Z   2
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  Sc2  1  0.97  0.59  0.94  1.0
  Sc  Sc3  1  0.99  0.59  0.17  1.0
  B  B0  1  0.97  0.0  0.89  1.0
  B  B1  1  0.99  0.0  0.22  1.0

data_ScB
_symmetry_space_group_name_H-M   P2
_cell_length_a   3.96
_cell_length_b   3.18
_cell_length_c   4.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   ScB
_chemical_formula_sum   'Sc2 B2'
_cell_volume   51.8
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.49  0.59  0.89  1.0
  B  B1  2  0.49  0.0  0.84  1.0

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