data_NbZn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.67
_cell_length_b   4.09
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   102.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn2Ni
_chemical_formula_sum   'Nb1 Zn2 Ni1'
_cell_volume   59.18
_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  0.68  0.04  0.85  1.0
  Zn  Zn2  1  0.19  0.04  0.03  1.0
  Zn  Zn3  1  0.89  0.0  0.28  1.0
  Ni  Ni1  1  0.45  0.0  0.99  1.0

data_NbZn2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.09
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   102.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn2Ni
_chemical_formula_sum   'Nb1 Zn2 Ni1'
_cell_volume   59.18
_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  0.68  0.04  0.85  1.0
  Zn  Zn1  1  0.19  0.04  0.03  1.0
  Zn  Zn2  1  0.89  0.0  0.28  1.0
  Ni  Ni3  1  0.45  0.0  0.99  1.0

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