data_ScNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   4.7
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   101.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb
_chemical_formula_sum   'Sc2 Nb2'
_cell_volume   82.25
_cell_formula_units_Z   2
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  0.15  0.17  0.76  1.0
  Sc  Sc3  1  0.65  0.52  0.05  1.0
  Nb  Nb0  1  0.55  0.52  0.14  1.0
  Nb  Nb1  1  0.24  0.17  0.67  1.0

data_ScNb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.01
_cell_length_b   4.7
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   101.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ScNb
_chemical_formula_sum   'Sc2 Nb2'
_cell_volume   82.25
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.25  0.17  0.64  1.0
  Nb  Nb1  2  0.16  0.17  0.73  1.0

Sc Sc Nb Nb
Sc Sc Nb Nb 0 3 o o o 1 2 o o o 