data_ScInB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   4.34
_cell_angle_alpha   120.38
_cell_angle_beta   110.54
_cell_angle_gamma   98.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInB2
_chemical_formula_sum   'Sc1 In1 B2'
_cell_volume   60.81
_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  0.0  1.0
  In  In2  1  0.0  0.0  0.84  1.0
  B  B0  1  0.0  0.48  0.83  1.0
  B  B1  1  0.16  0.0  0.01  1.0

data_ScInB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.34
_cell_length_c   4.34
_cell_angle_alpha   69.46
_cell_angle_beta   60.19
_cell_angle_gamma   60.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInB2
_chemical_formula_sum   'Sc1 In1 B2'
_cell_volume   60.81
_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  0.0  0.0  1.0
  In  In1  1  -0.0  -0.0  0.84  1.0
  B  B2  1  -0.0  0.84  0.01  1.0
  B  B3  1  0.48  -0.0  0.36  1.0

Sc In B B
Sc In B B 0 3 o o o 0 1 o o - 0 2 o - - 1 3 o o + 1 2 o - o 1 2 o o o 2 3 o + + 