data_Ba2YNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   5.51
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YNb
_chemical_formula_sum   'Ba2 Y1 Nb1'
_cell_volume   146.63
_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  0.76  0.99  1.0
  Ba  Ba1  1  0.22  0.0  0.99  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.22  0.76  0.0  1.0

data_Ba2YNb
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.44
_cell_length_b   5.99
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2YNb
_chemical_formula_sum   'Ba2 Y1 Nb1'
_cell_volume   146.63
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.76  1.0
  Ba  Ba1  1  0.22  0.0  0.0  1.0
  Y  Y2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.22  0.0  0.76  1.0

Ba Ba Y Nb
Ba Ba Y Nb 0 3 o o + 1 2 o o + 