data_BaNb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   2.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb3
_chemical_formula_sum   'Ba1 Nb3'
_cell_volume   88.03
_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  0.92  0.0  0.0  1.0
  Nb  Nb1  1  0.46  0.39  0.44  1.0
  Nb  Nb2  1  0.46  0.61  0.44  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

data_BaNb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   5.84
_cell_length_c   5.98
_cell_angle_alpha   119.22
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb3
_chemical_formula_sum   'Ba1 Nb3'
_cell_volume   88.03
_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  0.92  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.44  0.39  0.85  1.0
  Nb  Nb3  1  0.44  0.61  0.07  1.0

Ba Nb Nb Nb