data_BaSc2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   141.39
_cell_angle_beta   126.79
_cell_angle_gamma   67.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Nb
_chemical_formula_sum   'Ba1 Sc2 Nb1'
_cell_volume   106.39
_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
  Ba  Ba0  1  0.0  0.0  0.99  1.0
  Sc  Sc2  1  0.0  0.69  0.82  1.0
  Sc  Sc3  1  0.98  0.0  0.17  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0

data_BaSc2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   5.38
_cell_length_c   6.0
_cell_angle_alpha   116.61
_cell_angle_beta   109.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Nb
_chemical_formula_sum   'Ba1 Sc2 Nb1'
_cell_volume   106.39
_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
  Ba  Ba0  1  0.0  0.99  0.99  1.0
  Sc  Sc1  1  0.0  0.17  0.19  1.0
  Sc  Sc2  1  0.31  0.13  0.13  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

Ba Sc Sc Nb
Ba Sc Sc Nb 0 3 o o + 0 1 o - o 0 2 - o + 1 3 o + + 1 2 - + + 2 3 + o o 