data_FeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.29
_cell_angle_alpha   106.78
_cell_angle_beta   106.78
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu
_chemical_formula_sum   'Fe4 Cu4'
_cell_volume   85.75
_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  0.43  0.0  0.02  1.0
  Fe  Fe5  1  0.57  0.76  0.02  1.0
  Fe  Fe6  1  0.0  0.0  0.0  1.0
  Fe  Fe7  1  0.57  0.24  0.02  1.0
  Cu  Cu0  1  0.14  0.76  0.0  1.0
  Cu  Cu1  1  0.72  0.0  0.02  1.0
  Cu  Cu2  1  0.14  0.24  0.0  1.0
  Cu  Cu3  1  0.29  0.0  0.0  1.0

data_FeCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   60.0
_cell_angle_beta   73.22
_cell_angle_gamma   73.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu
_chemical_formula_sum   'Fe4 Cu4'
_cell_volume   85.75
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.02  0.57  0.0  1.0
  Fe  Fe2  1  0.02  0.43  0.76  1.0
  Fe  Fe3  1  0.02  0.43  0.24  1.0
  Cu  Cu4  1  -0.0  0.86  0.76  1.0
  Cu  Cu5  1  -0.0  0.71  0.0  1.0
  Cu  Cu6  1  -0.0  0.86  0.24  1.0
  Cu  Cu7  1  0.02  0.28  0.0  1.0

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