data_Sc3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   6.32
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Nb
_chemical_formula_sum   'Sc6 Nb2'
_cell_volume   176.43
_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  0.0  0.0  0.6  1.0
  Sc  Sc3  1  0.51  0.57  0.64  1.0
  Sc  Sc4  1  0.0  0.59  0.92  1.0
  Sc  Sc5  1  0.51  0.16  0.96  1.0
  Sc  Sc6  1  0.51  0.75  0.64  1.0
  Sc  Sc7  1  0.0  0.73  0.92  1.0
  Nb  Nb0  1  0.51  0.0  0.84  1.0
  Nb  Nb1  1  0.0  0.16  0.71  1.0

data_Sc3Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.03
_cell_length_b   5.55
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Nb
_chemical_formula_sum   'Sc6 Nb2'
_cell_volume   176.43
_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  Sc0  1  0.0  0.08  0.27  1.0
  Sc  Sc1  1  0.0  0.08  0.41  1.0
  Sc  Sc2  1  0.0  0.4  0.0  1.0
  Sc  Sc3  1  0.49  0.04  0.84  1.0
  Sc  Sc4  1  0.49  0.36  0.25  1.0
  Sc  Sc5  1  0.49  0.36  0.43  1.0
  Nb  Nb6  1  0.0  0.29  0.84  1.0
  Nb  Nb7  1  0.49  0.16  0.0  1.0

Sc Sc Sc Sc Sc Sc Nb Nb
Sc Sc Sc Sc Sc Sc Nb Nb 0 7 o o o 1 4 o o o 2 5 o o o 3 6 o o o 