data_Nb2NiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.05
_cell_length_b   9.05
_cell_length_c   9.05
_cell_angle_alpha   19.27
_cell_angle_beta   19.27
_cell_angle_gamma   19.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2NiSb
_chemical_formula_sum   'Nb2 Ni1 Sb1'
_cell_volume   70.64
_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  0.78  1.0
  Nb  Nb1  1  0.0  0.0  0.87  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.0  0.32  1.0

data_Nb2NiSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.25
_cell_length_b   3.03
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   101.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2NiSb
_chemical_formula_sum   'Nb4 Ni2 Sb2'
_cell_volume   141.29
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.13  1.0
  Nb  Nb1  2  0.0  0.0  0.22  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Sb  Sb3  2  0.0  0.0  0.68  1.0

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