data_Ba2ScNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   131.47
_cell_angle_beta   131.47
_cell_angle_gamma   71.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScNb
_chemical_formula_sum   'Ba2 Sc1 Nb1'
_cell_volume   135.83
_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  0.58  0.0  0.55  1.0
  Ba  Ba1  1  0.0  0.58  0.55  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.0  0.0  0.11  1.0

data_Ba2ScNb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.29
_cell_length_b   7.29
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   125.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2ScNb
_chemical_formula_sum   'Ba4 Sc2 Nb2'
_cell_volume   271.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.24  0.21  0.03  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Nb  Nb2  2  0.39  0.5  0.89  1.0

Ba Ba Sc Nb