data_NbNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   2.69
_cell_length_c   15.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi
_chemical_formula_sum   'Nb4 Ni4'
_cell_volume   110.61
_cell_formula_units_Z   4
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  0.0  0.0  0.43  1.0
  Nb  Nb1  1  0.35  0.35  0.34  1.0
  Nb  Nb2  1  0.35  0.35  0.91  1.0
  Nb  Nb3  1  0.0  0.0  0.81  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.35  0.35  0.71  1.0
  Ni  Ni6  1  0.0  0.0  0.62  1.0
  Ni  Ni7  1  0.35  0.35  0.53  1.0

data_NbNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   15.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbNi
_chemical_formula_sum   'Nb8 Ni8'
_cell_volume   221.23
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.43  1.0
  Nb  Nb1  2  0.0  0.0  0.81  1.0
  Nb  Nb2  2  0.35  0.0  0.34  1.0
  Nb  Nb3  2  0.35  0.0  0.91  1.0
  Ni  Ni4  2  0.0  0.0  0.0  1.0
  Ni  Ni5  2  0.0  0.0  0.62  1.0
  Ni  Ni6  2  0.35  0.0  0.53  1.0
  Ni  Ni7  2  0.35  0.0  0.71  1.0

Nb Nb Nb Nb Ni Ni Ni Ni
Nb Nb Nb Nb Ni Ni Ni Ni 0 1 o o o 0 1 o - o 0 1 - o o 0 7 o o o 2 3 o o o 2 4 o o + 2 4 + o + 2 4 o + + 3 5 o o o 5 6 o o o 6 7 o o o 