data_ScNb2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   4.09
_cell_length_c   4.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2B
_chemical_formula_sum   'Sc1 Nb2 B1'
_cell_volume   63.22
_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  0.76  0.04  0.0  1.0
  Nb  Nb1  1  0.0  0.04  0.19  1.0
  Nb  Nb2  1  0.76  0.0  0.19  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_ScNb2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.09
_cell_length_c   4.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2B
_chemical_formula_sum   'Sc1 Nb2 B1'
_cell_volume   63.22
_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  0.76  0.04  -0.0  1.0
  Nb  Nb1  1  0.0  0.04  0.19  1.0
  Nb  Nb2  1  0.76  0.0  0.19  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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