data_NaSc2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   135.25
_cell_angle_beta   135.25
_cell_angle_gamma   65.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc2Nb
_chemical_formula_sum   'Na1 Sc2 Nb1'
_cell_volume   89.64
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.0  0.0  0.79  1.0
  Sc  Sc3  1  0.0  0.16  0.39  1.0
  Nb  Nb1  1  0.16  0.0  0.39  1.0

data_NaSc2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   5.68
_cell_angle_alpha   112.37
_cell_angle_beta   112.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc2Nb
_chemical_formula_sum   'Na1 Sc2 Nb1'
_cell_volume   89.64
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.23  0.39  0.23  1.0
  Sc  Sc2  1  0.79  0.79  0.79  1.0
  Nb  Nb3  1  0.39  0.23  0.23  1.0

Na Sc Sc Nb