data_NbNi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.45
_cell_length_b   4.0
_cell_length_c   6.93
_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   68.0
_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  0.0  0.0  0.47  1.0
  Ni  Ni1  1  0.63  0.0  0.62  1.0
  Ni  Ni2  1  0.82  0.0  0.78  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ni  Ni4  1  0.63  0.0  0.16  1.0
  Ni  Ni5  1  0.82  0.0  0.31  1.0

data_NbNi5
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.45
_cell_length_b   4.0
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NbNi5
_chemical_formula_sum   'Nb1 Ni5'
_cell_volume   68.0
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.47  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.63  0.0  0.16  1.0
  Ni  Ni3  1  0.63  0.0  0.62  1.0
  Ni  Ni4  1  0.82  0.0  0.31  1.0
  Ni  Ni5  1  0.82  0.0  0.78  1.0

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