data_LaSc2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.94
_cell_angle_alpha   96.29
_cell_angle_beta   96.29
_cell_angle_gamma   33.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc2Nb
_chemical_formula_sum   'La1 Sc2 Nb1'
_cell_volume   98.93
_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
  La  La0  1  0.91  0.0  0.9  1.0
  Sc  Sc2  1  0.05  0.0  0.07  1.0
  Sc  Sc3  1  0.17  0.0  0.61  1.0
  Nb  Nb1  1  0.7  0.0  0.27  1.0

data_LaSc2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.52
_cell_length_c   5.94
_cell_angle_alpha   96.29
_cell_angle_beta   90.0
_cell_angle_gamma   106.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc2Nb
_chemical_formula_sum   'La1 Sc2 Nb1'
_cell_volume   98.93
_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
  La  La0  1  0.0  0.09  0.1  1.0
  Sc  Sc1  1  0.0  0.83  0.39  1.0
  Sc  Sc2  1  0.0  0.95  0.93  1.0
  Nb  Nb3  1  0.0  0.3  0.73  1.0

La Sc Sc Nb