data_NbNi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   5.01
_cell_angle_alpha   98.1
_cell_angle_beta   98.1
_cell_angle_gamma   38.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2Sb
_chemical_formula_sum   'Nb1 Ni2 Sb1'
_cell_volume   63.54
_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  0.57  0.0  0.88  1.0
  Ni  Ni2  1  0.22  0.0  0.07  1.0
  Sb  Sb3  1  0.9  0.0  0.48  1.0

data_NbNi2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.53
_cell_length_c   5.01
_cell_angle_alpha   98.1
_cell_angle_beta   90.0
_cell_angle_gamma   109.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2Sb
_chemical_formula_sum   'Nb1 Ni2 Sb1'
_cell_volume   63.54
_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  0.0  0.43  0.12  1.0
  Ni  Ni2  1  0.0  0.78  0.93  1.0
  Sb  Sb3  1  0.0  0.1  0.52  1.0

Nb Ni Ni Sb
Nb Ni Ni Sb 0 2 o o o 0 1 - o - 0 3 - o o 0 3 - o - 1 2 o o + 1 3 o o + 1 3 o o o 2 3 - o o 2 3 - o - 3 3 + - o 