data_NbNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   2.69
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   109.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi
_chemical_formula_sum   'Nb4 Ni4'
_cell_volume   110.61
_cell_formula_units_Z   4
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  0.3  0.02  0.83  1.0
  Nb  Nb1  1  0.5  0.67  0.94  1.0
  Nb  Nb2  1  0.9  0.02  0.28  1.0
  Nb  Nb3  1  0.1  0.67  0.39  1.0
  Ni  Ni4  1  0.1  0.02  0.72  1.0
  Ni  Ni5  1  0.1  0.67  0.06  1.0
  Ni  Ni6  1  0.3  0.02  0.17  1.0
  Ni  Ni7  1  0.3  0.67  0.5  1.0

data_NbNi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.69
_cell_length_b   6.6
_cell_length_c   6.6
_cell_angle_alpha   109.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbNi
_chemical_formula_sum   'Nb4 Ni4'
_cell_volume   110.61
_cell_formula_units_Z   4
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  0.17  0.2  0.67  1.0
  Nb  Nb1  2  0.17  0.6  0.22  1.0
  Ni  Ni2  2  0.17  0.4  0.11  1.0
  Ni  Ni3  2  0.17  0.6  0.56  1.0

Nb Nb Nb Nb Ni Ni Ni Ni