data_Nb3Ni5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   5.26
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   109.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Ni5
_chemical_formula_sum   'Nb3 Ni5'
_cell_volume   102.96
_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  0.24  0.32  0.15  1.0
  Nb  Nb1  1  0.52  0.63  0.15  1.0
  Nb  Nb2  1  0.24  0.95  0.15  1.0
  Ni  Ni3  1  0.52  0.0  0.15  1.0
  Ni  Ni4  1  0.28  0.32  0.0  1.0
  Ni  Ni5  1  0.0  0.63  0.0  1.0
  Ni  Ni6  1  0.28  0.95  0.0  1.0
  Ni  Ni7  1  0.0  0.0  0.0  1.0

data_Nb3Ni5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Ni5
_chemical_formula_sum   'Nb3 Ni5'
_cell_volume   102.96
_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  0.48  0.85  0.37  1.0
  Nb  Nb1  1  0.76  0.85  0.05  1.0
  Nb  Nb2  1  0.76  0.85  0.68  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ni  Ni4  1  0.0  0.0  0.37  1.0
  Ni  Ni5  1  0.48  0.85  0.0  1.0
  Ni  Ni6  1  0.72  0.0  0.05  1.0
  Ni  Ni7  1  0.72  0.0  0.68  1.0

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