data_ZnFeCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.51
_cell_length_b   4.12
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   99.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFeCu2
_chemical_formula_sum   'Zn1 Fe1 Cu2'
_cell_volume   49.81
_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
  Zn  Zn3  1  0.85  0.0  0.41  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.03  0.06  0.64  1.0
  Cu  Cu1  1  0.67  0.06  0.18  1.0

data_ZnFeCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.51
_cell_length_b   4.12
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   99.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFeCu2
_chemical_formula_sum   'Zn1 Fe1 Cu2'
_cell_volume   49.81
_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
  Zn  Zn0  1  0.85  0.0  0.41  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.03  0.06  0.64  1.0
  Cu  Cu3  1  0.67  0.06  0.18  1.0

Zn Fe Cu Cu
Zn Fe Cu Cu 0 3 o o o 0 2 + o o 1 3 - o o 