data_Nb3Ni5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   5.88
_cell_length_c   4.56
_cell_angle_alpha   75.04
_cell_angle_beta   61.87
_cell_angle_gamma   43.09
_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  0.63  0.72  0.26  1.0
  Nb  Nb1  1  0.95  0.58  0.58  1.0
  Nb  Nb2  1  0.95  0.58  0.21  1.0
  Ni  Ni3  1  0.63  0.72  0.89  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.32  0.86  0.32  1.0
  Ni  Ni6  1  0.63  0.72  0.63  1.0
  Ni  Ni7  1  0.32  0.86  0.95  1.0

data_Nb3Ni5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   5.88
_cell_angle_alpha   104.96
_cell_angle_beta   104.96
_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  0.27  0.42  0.47  1.0
  Nb  Nb1  1  0.39  0.28  0.65  1.0
  Nb  Nb2  1  0.9  0.42  0.47  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ni  Ni4  1  0.02  0.28  0.65  1.0
  Ni  Ni5  1  0.51  0.14  0.82  1.0
  Ni  Ni6  1  0.76  0.28  0.65  1.0
  Ni  Ni7  1  0.88  0.14  0.82  1.0

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