data_Nb3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Ni
_chemical_formula_sum   'Nb6 Ni2'
_cell_volume   132.41
_cell_formula_units_Z   2
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  0.68  0.54  1.0
  Nb  Nb1  1  0.61  0.09  0.54  1.0
  Nb  Nb2  1  0.39  0.09  0.54  1.0
  Nb  Nb3  1  0.45  0.84  0.18  1.0
  Nb  Nb4  1  0.24  0.84  0.18  1.0
  Nb  Nb5  1  0.84  0.25  0.18  1.0
  Ni  Ni6  1  0.84  0.64  0.54  1.0
  Ni  Ni7  1  0.0  0.28  0.18  1.0

data_Nb3Ni
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.72
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nb3Ni
_chemical_formula_sum   'Nb6 Ni2'
_cell_volume   132.41
_cell_formula_units_Z   2
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  2  0.18  0.19  0.62  1.0
  Nb  Nb1  2  0.18  0.58  0.21  1.0
  Nb  Nb2  2  0.18  0.97  0.62  1.0
  Ni  Ni3  2  0.18  0.42  0.18  1.0

Nb Nb Nb Nb Nb Nb Ni Ni