data_BaNb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   145.69
_cell_angle_beta   128.48
_cell_angle_gamma   63.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb3
_chemical_formula_sum   'Ba1 Nb3'
_cell_volume   86.5
_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  0.96  1.0
  Nb  Nb1  1  0.72  0.0  0.33  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.0  0.53  0.63  1.0

data_BaNb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   5.07
_cell_length_c   5.83
_cell_angle_alpha   115.76
_cell_angle_beta   107.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb3
_chemical_formula_sum   'Ba1 Nb3'
_cell_volume   86.5
_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  0.04  0.04  0.04  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.37  0.91  0.91  1.0
  Nb  Nb3  1  0.39  0.67  0.39  1.0

Ba Nb Nb Nb