data_Nb2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.81
_cell_length_b   11.81
_cell_length_c   11.81
_cell_angle_alpha   166.09
_cell_angle_beta   166.09
_cell_angle_gamma   19.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Ni
_chemical_formula_sum   'Nb4 Ni2'
_cell_volume   95.18
_cell_formula_units_Z   2
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
  Nb  Nb0  1  0.43  0.0  0.11  1.0
  Nb  Nb1  1  0.43  0.0  0.53  1.0
  Nb  Nb2  1  0.0  0.0  0.93  1.0
  Nb  Nb3  1  0.0  0.0  0.34  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.0  0.43  0.82  1.0

data_Nb2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   11.81
_cell_angle_alpha   96.95
_cell_angle_beta   96.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Ni
_chemical_formula_sum   'Nb4 Ni2'
_cell_volume   95.18
_cell_formula_units_Z   2
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
  Nb  Nb0  1  0.07  0.0  0.07  1.0
  Nb  Nb1  1  0.47  0.0  0.9  1.0
  Nb  Nb2  1  0.66  0.0  0.66  1.0
  Nb  Nb3  1  0.89  0.0  0.32  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.61  0.43  0.61  1.0

Nb Nb Nb Nb Ni Ni
Nb Nb Nb Nb Ni Ni 0 0 + o + 0 0 o + + 0 2 o o - 1 4 o o o 1 4 + o + 2 4 o o + 3 5 o o o 3 5 o - - 