data_BaNaNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   3.04
_cell_angle_alpha   98.92
_cell_angle_beta   98.92
_cell_angle_gamma   129.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaNb2
_chemical_formula_sum   'Ba1 Na1 Nb2'
_cell_volume   96.84
_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  0.85  0.0  0.0  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.88  0.99  0.42  1.0
  Nb  Nb3  1  0.88  0.01  0.42  1.0

data_BaNaNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   5.41
_cell_length_c   6.63
_cell_angle_alpha   111.47
_cell_angle_beta   98.92
_cell_angle_gamma   100.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaNb2
_chemical_formula_sum   'Ba1 Na1 Nb2'
_cell_volume   96.84
_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  0.85  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.41  0.99  0.87  1.0
  Nb  Nb3  1  0.43  0.01  0.88  1.0

Ba Na Nb Nb