data_NbZnFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   2.6
_cell_angle_alpha   100.8
_cell_angle_beta   100.8
_cell_angle_gamma   114.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZnFe2
_chemical_formula_sum   'Nb1 Zn1 Fe2'
_cell_volume   54.73
_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  Nb2  1  0.68  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.89  0.09  0.22  1.0
  Fe  Fe1  1  0.89  0.91  0.22  1.0

data_NbZnFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.6
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   114.55
_cell_angle_beta   100.8
_cell_angle_gamma   100.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZnFe2
_chemical_formula_sum   'Nb1 Zn1 Fe2'
_cell_volume   54.73
_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  0.68  0.0  1.0
  Zn  Zn1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.22  0.89  0.91  1.0
  Fe  Fe3  1  0.22  0.89  0.09  1.0

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