data_Fe3Cu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Cu5
_chemical_formula_sum   'Fe3 Cu5'
_cell_volume   85.94
_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  Fe5  1  0.0  0.0  0.56  1.0
  Fe  Fe6  1  0.0  0.0  0.34  1.0
  Fe  Fe7  1  0.39  0.39  0.73  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.39  0.39  0.39  1.0
  Cu  Cu2  1  0.0  0.0  0.78  1.0
  Cu  Cu3  1  0.39  0.39  0.17  1.0
  Cu  Cu4  1  0.39  0.39  0.95  1.0

data_Fe3Cu5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe3Cu5
_chemical_formula_sum   'Fe6 Cu10'
_cell_volume   171.88
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.34  1.0
  Fe  Fe1  2  0.0  0.0  0.56  1.0
  Fe  Fe2  2  0.39  0.0  0.73  1.0
  Cu  Cu3  2  0.0  0.0  0.0  1.0
  Cu  Cu4  2  0.0  0.0  0.78  1.0
  Cu  Cu5  2  0.39  0.0  0.17  1.0
  Cu  Cu6  2  0.39  0.0  0.39  1.0
  Cu  Cu7  2  0.39  0.0  0.95  1.0

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