data_LiSc2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   134.63
_cell_angle_beta   134.63
_cell_angle_gamma   66.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Nb
_chemical_formula_sum   'Li1 Sc2 Nb1'
_cell_volume   80.72
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.0  0.0  0.57  1.0
  Sc  Sc3  1  0.0  0.1  0.28  1.0
  Nb  Nb1  1  0.1  0.0  0.28  1.0

data_LiSc2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   5.45
_cell_angle_alpha   112.69
_cell_angle_beta   112.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Nb
_chemical_formula_sum   'Li1 Sc2 Nb1'
_cell_volume   80.72
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.43  0.0  0.43  1.0
  Sc  Sc2  1  0.82  0.1  0.82  1.0
  Nb  Nb3  1  0.72  0.0  0.82  1.0

Li Sc Sc Nb