data_NbNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   4.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi3
_chemical_formula_sum   'Nb2 Ni6'
_cell_volume   98.61
_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  0.57  0.49  0.22  1.0
  Nb  Nb1  1  0.0  0.97  0.07  1.0
  Ni  Ni2  1  0.0  0.45  0.22  1.0
  Ni  Ni3  1  0.32  0.73  0.22  1.0
  Ni  Ni4  1  0.68  0.73  0.22  1.0
  Ni  Ni5  1  0.89  0.73  0.07  1.0
  Ni  Ni6  1  0.26  0.73  0.07  1.0
  Ni  Ni7  1  0.57  0.01  0.07  1.0

data_NbNi3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.29
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbNi3
_chemical_formula_sum   'Nb2 Ni6'
_cell_volume   98.61
_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  0.07  0.29  0.26  1.0
  Ni  Ni1  2  0.07  0.03  0.5  1.0
  Ni  Ni2  2  0.07  0.4  0.5  1.0
  Ni  Ni3  2  0.07  0.71  0.22  1.0

Nb Nb Ni Ni Ni Ni Ni Ni