data_NbNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.78
_cell_length_c   2.68
_cell_angle_alpha   78.24
_cell_angle_beta   75.12
_cell_angle_gamma   26.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2
_chemical_formula_sum   'Nb1 Ni2'
_cell_volume   39.18
_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  0.0  0.0  1.0
  Ni  Ni1  1  0.78  0.01  0.57  1.0
  Ni  Ni2  1  0.78  0.01  0.42  1.0

data_NbNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   5.78
_cell_angle_alpha   101.76
_cell_angle_beta   101.76
_cell_angle_gamma   96.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2
_chemical_formula_sum   'Nb1 Ni2'
_cell_volume   39.18
_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  0.0  0.0  1.0
  Ni  Ni1  1  0.42  0.22  0.22  1.0
  Ni  Ni2  1  0.57  0.22  0.22  1.0

Nb Ni Ni