data_Nb3Ni5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.63
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   86.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Ni5
_chemical_formula_sum   'Nb3 Ni5'
_cell_volume   102.91
_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  0.15  0.28  1.0
  Nb  Nb1  1  0.0  0.85  0.28  1.0
  Nb  Nb2  1  0.32  0.0  0.59  1.0
  Ni  Ni3  1  0.32  0.15  0.56  1.0
  Ni  Ni4  1  0.32  0.85  0.56  1.0
  Ni  Ni5  1  0.32  0.0  0.04  1.0
  Ni  Ni6  1  0.0  0.0  0.76  1.0
  Ni  Ni7  1  0.0  0.0  0.31  1.0

data_Nb3Ni5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   93.37
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Ni5
_chemical_formula_sum   'Nb3 Ni5'
_cell_volume   102.91
_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  0.15  0.72  1.0
  Nb  Nb1  1  0.0  0.85  0.72  1.0
  Nb  Nb2  1  0.69  0.0  0.41  1.0
  Ni  Ni3  1  0.0  0.0  0.24  1.0
  Ni  Ni4  1  0.0  0.0  0.69  1.0
  Ni  Ni5  1  0.69  0.0  0.96  1.0
  Ni  Ni6  1  0.69  0.15  0.44  1.0
  Ni  Ni7  1  0.69  0.85  0.44  1.0

Nb Nb Nb Ni Ni Ni Ni Ni