data_Sc3B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   3.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3B4
_chemical_formula_sum   'Sc3 B4'
_cell_volume   109.6
_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  Sc4  1  0.59  0.75  0.57  1.0
  Sc  Sc5  1  0.17  0.0  0.57  1.0
  Sc  Sc6  1  0.41  0.75  0.57  1.0
  B  B0  1  0.0  0.0  0.36  1.0
  B  B1  1  0.0  0.0  0.79  1.0
  B  B2  1  0.0  0.66  0.0  1.0
  B  B3  1  0.17  0.83  0.0  1.0

data_Sc3B4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3B4
_chemical_formula_sum   'Sc3 B4'
_cell_volume   109.6
_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  0.57  0.17  0.0  1.0
  Sc  Sc1  1  0.57  0.41  0.75  1.0
  Sc  Sc2  1  0.57  0.59  0.75  1.0
  B  B3  1  0.0  0.0  0.66  1.0
  B  B4  1  0.0  0.17  0.83  1.0
  B  B5  1  0.36  0.0  0.0  1.0
  B  B6  1  0.79  0.0  0.0  1.0

Sc Sc Sc B B B B