data_Sc3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   4.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3B
_chemical_formula_sum   'Sc6 B2'
_cell_volume   140.4
_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  0.1  0.39  0.06  1.0
  Sc  Sc3  1  0.0  0.97  0.17  1.0
  Sc  Sc4  1  0.49  0.99  0.06  1.0
  Sc  Sc5  1  0.61  0.38  0.17  1.0
  Sc  Sc6  1  0.39  0.38  0.17  1.0
  Sc  Sc7  1  0.71  0.99  0.06  1.0
  B  B0  1  0.0  0.58  0.06  1.0
  B  B1  1  0.1  0.79  0.17  1.0

data_Sc3B
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.23
_cell_length_b   6.19
_cell_length_c   6.19
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Sc3B
_chemical_formula_sum   'Sc6 B2'
_cell_volume   140.4
_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  0.06  0.34  0.2  1.0
  Sc  Sc1  2  0.06  0.56  0.2  1.0
  Sc  Sc2  2  0.06  0.95  0.79  1.0
  B  B3  2  0.06  0.05  0.61  1.0

Sc Sc Sc Sc Sc Sc B B