data_ScInB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   5.79
_cell_length_c   3.18
_cell_angle_alpha   78.99
_cell_angle_beta   69.91
_cell_angle_gamma   31.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInB
_chemical_formula_sum   'Sc1 In1 B1'
_cell_volume   52.91
_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  Sc2  1  0.88  0.57  0.01  1.0
  In  In1  1  0.88  0.57  1.0  1.0
  B  B0  1  0.88  0.57  0.91  1.0

data_ScInB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.75
_cell_length_b   10.96
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   126.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScInB
_chemical_formula_sum   'Sc2 In2 B2'
_cell_volume   105.82
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.38  0.5  0.88  1.0
  In  In1  2  0.38  0.5  0.87  1.0
  B  B2  2  0.38  0.5  0.79  1.0

Sc In B