data_BaYNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   10.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYNb2
_chemical_formula_sum   'Ba1 Y1 Nb2'
_cell_volume   103.28
_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  0.43  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.13  0.0  0.41  1.0
  Nb  Nb2  1  0.13  0.0  0.44  1.0

data_BaYNb2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   10.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaYNb2
_chemical_formula_sum   'Ba1 Y1 Nb2'
_cell_volume   103.38
_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  0.43  1.0
  Y  Y1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.13  0.0  0.41  1.0
  Nb  Nb3  1  0.13  0.0  0.44  1.0

Ba Y Nb Nb