data_NbNi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.52
_cell_length_b   2.52
_cell_length_c   10.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi5
_chemical_formula_sum   'Nb1 Ni5'
_cell_volume   67.68
_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
  Nb  Nb0  1  0.26  0.26  0.34  1.0
  Ni  Ni1  1  0.0  0.0  0.12  1.0
  Ni  Ni2  1  0.26  0.26  0.9  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ni  Ni4  1  0.26  0.26  0.78  1.0
  Ni  Ni5  1  0.0  0.0  0.56  1.0

data_NbNi5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   10.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbNi5
_chemical_formula_sum   'Nb2 Ni10'
_cell_volume   135.35
_cell_formula_units_Z   2
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  0.26  0.0  0.34  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  Ni  Ni2  2  0.0  0.0  0.12  1.0
  Ni  Ni3  2  0.0  0.0  0.56  1.0
  Ni  Ni4  2  0.26  0.0  0.78  1.0
  Ni  Ni5  2  0.26  0.0  0.9  1.0

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