data_BaNb2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   2.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Ni
_chemical_formula_sum   'Ba1 Nb2 Ni1'
_cell_volume   83.9
_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  0.72  0.0  0.0  1.0
  Nb  Nb1  1  0.36  0.34  0.45  1.0
  Nb  Nb2  1  0.36  0.66  0.45  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_BaNb2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   5.44
_cell_length_c   5.97
_cell_angle_alpha   117.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Ni
_chemical_formula_sum   'Ba1 Nb2 Ni1'
_cell_volume   83.9
_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  0.72  1.0
  Nb  Nb1  1  0.45  0.34  0.7  1.0
  Nb  Nb2  1  0.45  0.66  0.02  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Ba Nb Nb Ni