data_NbZn2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.67
_cell_length_b   4.17
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   100.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn2Cu
_chemical_formula_sum   'Nb1 Zn2 Cu1'
_cell_volume   59.08
_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  Nb1  1  0.94  0.09  0.95  1.0
  Zn  Zn2  1  0.41  0.0  0.03  1.0
  Zn  Zn3  1  0.75  0.09  0.35  1.0
  Cu  Cu0  1  0.08  0.0  0.62  1.0

data_NbZn2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.17
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   100.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn2Cu
_chemical_formula_sum   'Nb1 Zn2 Cu1'
_cell_volume   59.08
_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  0.94  0.09  0.95  1.0
  Zn  Zn1  1  0.41  0.0  0.03  1.0
  Zn  Zn2  1  0.75  0.09  0.35  1.0
  Cu  Cu3  1  0.08  0.0  0.62  1.0

Nb Zn Zn Cu
Nb Zn Zn Cu 0 1 + o + 0 3 + o o 1 2 o o o 2 3 + o o 