data_Sc3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   149.28
_cell_angle_beta   64.88
_cell_angle_gamma   124.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Nb
_chemical_formula_sum   'Sc3 Nb1'
_cell_volume   88.41
_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  Sc1  1  0.0  0.0  0.78  1.0
  Sc  Sc2  1  0.0  0.46  0.94  1.0
  Sc  Sc3  1  0.0  0.61  0.94  1.0
  Nb  Nb0  1  0.0  0.03  0.77  1.0

data_Sc3Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.56
_cell_length_c   5.96
_cell_angle_alpha   117.81
_cell_angle_beta   105.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Nb
_chemical_formula_sum   'Sc3 Nb1'
_cell_volume   88.41
_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  0.78  0.78  0.78  1.0
  Sc  Sc1  1  0.94  0.48  0.48  1.0
  Sc  Sc2  1  0.94  0.33  0.33  1.0
  Nb  Nb3  1  0.77  0.73  0.73  1.0

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