data_FeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   6.16
_cell_angle_alpha   104.3
_cell_angle_beta   104.3
_cell_angle_gamma   29.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu
_chemical_formula_sum   'Fe3 Cu3'
_cell_volume   70.93
_cell_formula_units_Z   3
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  0.02  0.0  0.9  1.0
  Fe  Fe4  1  0.57  0.0  0.72  1.0
  Fe  Fe5  1  0.46  0.0  0.64  1.0
  Cu  Cu0  1  0.31  0.0  0.67  1.0
  Cu  Cu1  1  0.84  0.0  0.98  1.0
  Cu  Cu2  1  0.12  0.0  0.93  1.0

data_FeCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.48
_cell_length_b   4.95
_cell_length_c   6.16
_cell_angle_alpha   104.3
_cell_angle_beta   90.0
_cell_angle_gamma   104.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu
_chemical_formula_sum   'Fe3 Cu3'
_cell_volume   70.93
_cell_formula_units_Z   3
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  0.43  0.28  1.0
  Fe  Fe1  1  0.0  0.54  0.36  1.0
  Fe  Fe2  1  0.0  0.98  0.1  1.0
  Cu  Cu3  1  0.0  0.16  0.02  1.0
  Cu  Cu4  1  0.0  0.69  0.33  1.0
  Cu  Cu5  1  0.0  0.88  0.07  1.0

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