data_Fe2Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   6.57
_cell_angle_alpha   158.21
_cell_angle_beta   149.0
_cell_angle_gamma   38.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Cu3
_chemical_formula_sum   'Fe2 Cu3'
_cell_volume   54.05
_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  Fe3  1  0.0  0.0  0.93  1.0
  Fe  Fe4  1  0.0  0.0  0.48  1.0
  Cu  Cu0  1  0.0  0.0  0.45  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.0  0.96  1.0

data_Fe2Cu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.48
_cell_length_b   3.51
_cell_length_c   6.57
_cell_angle_alpha   105.5
_cell_angle_beta   100.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Cu3
_chemical_formula_sum   'Fe2 Cu3'
_cell_volume   54.05
_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  0.07  0.07  0.07  1.0
  Fe  Fe1  1  0.52  0.52  0.52  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.04  0.04  0.04  1.0
  Cu  Cu4  1  0.55  0.55  0.55  1.0

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