data_Sc2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   104.77
_cell_angle_beta   104.77
_cell_angle_gamma   119.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Nb
_chemical_formula_sum   'Sc4 Nb2'
_cell_volume   136.49
_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  0.3  0.15  0.86  1.0
  Sc  Sc3  1  0.85  0.3  0.86  1.0
  Sc  Sc4  1  0.61  0.15  0.0  1.0
  Sc  Sc5  1  0.15  0.3  0.0  1.0
  Nb  Nb0  1  0.0  0.0  0.29  1.0
  Nb  Nb1  1  0.0  0.0  0.43  1.0

data_Sc2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   104.77
_cell_angle_beta   104.77
_cell_angle_gamma   119.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Nb
_chemical_formula_sum   'Sc4 Nb2'
_cell_volume   136.49
_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  0.01  0.56  0.86  1.0
  Sc  Sc1  1  0.39  0.85  0.0  1.0
  Sc  Sc2  1  0.56  0.7  0.86  1.0
  Sc  Sc3  1  0.85  0.7  0.0  1.0
  Nb  Nb4  1  0.29  0.29  0.29  1.0
  Nb  Nb5  1  0.43  0.43  0.43  1.0

Sc Sc Sc Sc Nb Nb