data_NbNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   116.81
_cell_angle_beta   116.81
_cell_angle_gamma   116.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi3
_chemical_formula_sum   'Nb1 Ni3'
_cell_volume   50.76
_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  0.95  0.82  0.87  1.0
  Ni  Ni2  1  0.0  0.37  0.87  1.0
  Ni  Ni3  1  0.05  0.82  0.87  1.0

data_NbNi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.61
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   116.81
_cell_angle_beta   100.41
_cell_angle_gamma   100.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi3
_chemical_formula_sum   'Nb1 Ni3'
_cell_volume   50.76
_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  0.87  0.82  0.05  1.0
  Ni  Ni2  1  0.87  0.92  0.05  1.0
  Ni  Ni3  1  0.87  0.87  0.5  1.0

Nb Ni Ni Ni