data_FeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   95.22
_cell_angle_beta   95.22
_cell_angle_gamma   117.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu
_chemical_formula_sum   'Fe4 Cu4'
_cell_volume   85.02
_cell_formula_units_Z   4
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  Fe4  1  1.0  0.96  0.26  1.0
  Fe  Fe5  1  0.4  0.0  0.13  1.0
  Fe  Fe6  1  0.6  0.0  0.39  1.0
  Fe  Fe7  1  1.0  0.04  0.26  1.0
  Cu  Cu0  1  0.8  0.0  0.13  1.0
  Cu  Cu1  1  0.2  0.04  0.0  1.0
  Cu  Cu2  1  0.2  0.0  0.39  1.0
  Cu  Cu3  1  0.2  0.96  0.0  1.0

data_FeCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   95.22
_cell_angle_beta   95.22
_cell_angle_gamma   117.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu
_chemical_formula_sum   'Fe4 Cu4'
_cell_volume   85.02
_cell_formula_units_Z   4
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  0.4  0.0  0.13  1.0
  Fe  Fe1  1  0.6  0.0  0.39  1.0
  Fe  Fe2  1  1.0  0.04  0.26  1.0
  Fe  Fe3  1  1.0  0.96  0.26  1.0
  Cu  Cu4  1  0.2  0.0  0.39  1.0
  Cu  Cu5  1  0.2  0.04  -0.0  1.0
  Cu  Cu6  1  0.2  0.96  0.0  1.0
  Cu  Cu7  1  0.8  0.0  0.13  1.0

Fe Fe Fe Fe Cu Cu Cu Cu
Fe Fe Fe Fe Cu Cu Cu Cu 0 3 o + o 0 4 o + o 0 6 + + o 1 7 o - o 1 5 o o o 1 2 o o o 2 4 o o o 3 4 o o o 3 6 + o o 5 7 o - o 