data_Nb2NiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   3.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2NiSb
_chemical_formula_sum   'Nb2 Ni1 Sb1'
_cell_volume   68.94
_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  0.4  0.09  0.62  1.0
  Nb  Nb1  1  0.4  0.91  0.62  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.8  0.0  0.0  1.0

data_Nb2NiSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   107.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2NiSb
_chemical_formula_sum   'Nb2 Ni1 Sb1'
_cell_volume   68.94
_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  0.62  0.4  0.91  1.0
  Nb  Nb1  1  0.62  0.4  0.09  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.8  0.0  1.0

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