data_Ba2HfNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.92
_cell_length_c   9.47
_cell_angle_alpha   90.0
_cell_angle_beta   91.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfNb
_chemical_formula_sum   'Ba2 Hf1 Nb1'
_cell_volume   139.08
_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  0.22  0.96  0.83  1.0
  Ba  Ba1  1  0.93  0.0  0.99  1.0
  Hf  Hf2  1  0.02  0.96  0.42  1.0
  Nb  Nb3  1  0.82  0.0  0.41  1.0

data_Ba2HfNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   3.92
_cell_length_c   9.47
_cell_angle_alpha   90.0
_cell_angle_beta   91.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfNb
_chemical_formula_sum   'Ba2 Hf1 Nb1'
_cell_volume   139.08
_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  0.22  0.96  0.83  1.0
  Ba  Ba1  1  0.93  0.0  0.99  1.0
  Hf  Hf2  1  0.02  0.96  0.42  1.0
  Nb  Nb3  1  0.82  0.0  0.41  1.0

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