data_ScInB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   140.45
_cell_angle_beta   140.45
_cell_angle_gamma   57.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInB2
_chemical_formula_sum   'Sc1 In1 B2'
_cell_volume   56.91
_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  Sc3  1  0.0  0.0  0.58  1.0
  In  In2  1  0.76  0.0  0.29  1.0
  B  B0  1  0.0  0.76  0.29  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_ScInB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   5.21
_cell_angle_alpha   109.78
_cell_angle_beta   109.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInB2
_chemical_formula_sum   'Sc1 In1 B2'
_cell_volume   56.91
_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  Sc0  1  0.42  0.0  0.42  1.0
  In  In1  1  0.71  0.0  0.48  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.48  0.76  0.48  1.0

Sc In B B