data_Sc5B3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   3.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5B3
_chemical_formula_sum   'Sc5 B3'
_cell_volume   130.42
_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  Sc3  1  0.33  0.0  0.0  1.0
  Sc  Sc4  1  0.67  0.48  0.0  1.0
  Sc  Sc5  1  0.67  0.52  0.0  1.0
  Sc  Sc6  1  0.32  0.0  0.94  1.0
  Sc  Sc7  1  0.34  0.0  0.94  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.33  0.64  0.94  1.0
  B  B2  1  0.33  0.36  0.94  1.0

data_Sc5B3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   113.15
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5B3
_chemical_formula_sum   'Sc5 B3'
_cell_volume   130.42
_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  0.33  0.0  1.0
  Sc  Sc1  1  0.0  0.67  0.52  1.0
  Sc  Sc2  1  0.0  0.67  0.48  1.0
  Sc  Sc3  1  0.94  0.32  0.0  1.0
  Sc  Sc4  1  0.94  0.34  0.0  1.0
  B  B5  1  0.0  0.0  0.0  1.0
  B  B6  1  0.94  0.33  0.36  1.0
  B  B7  1  0.94  0.33  0.64  1.0

Sc Sc Sc Sc Sc B B B