data_Fe3Cu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Cu2
_chemical_formula_sum   'Fe3 Cu2'
_cell_volume   66.7
_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
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.98  0.14  0.09  1.0
  Fe  Fe4  1  0.0  0.29  0.8  1.0
  Cu  Cu0  1  0.98  0.14  0.69  1.0
  Cu  Cu1  1  0.0  0.29  0.21  1.0

data_Fe3Cu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Cu2
_chemical_formula_sum   'Fe3 Cu2'
_cell_volume   66.7
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.29  0.8  1.0
  Fe  Fe2  1  0.98  0.14  0.09  1.0
  Cu  Cu3  1  0.0  0.29  0.21  1.0
  Cu  Cu4  1  0.98  0.14  0.69  1.0

Fe Fe Fe Cu Cu
Fe Fe Fe Cu Cu 0 1 - o o 1 4 + o o 2 3 - o o 