data_Fe3Cu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.9
_cell_length_b   13.83
_cell_length_c   2.41
_cell_angle_alpha   86.67
_cell_angle_beta   83.37
_cell_angle_gamma   9.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Cu4
_chemical_formula_sum   'Fe3 Cu4'
_cell_volume   75.2
_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  Fe4  1  0.39  0.97  0.79  1.0
  Fe  Fe5  1  0.0  0.0  0.0  1.0
  Fe  Fe6  1  0.39  0.97  0.73  1.0
  Cu  Cu0  1  0.39  0.97  0.93  1.0
  Cu  Cu1  1  0.39  0.97  0.66  1.0
  Cu  Cu2  1  0.39  0.97  0.86  1.0
  Cu  Cu3  1  0.39  0.97  0.59  1.0

data_Fe3Cu4
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.41
_cell_length_b   2.41
_cell_length_c   13.83
_cell_angle_alpha   93.33
_cell_angle_beta   93.33
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Cu4
_chemical_formula_sum   'Fe3 Cu4'
_cell_volume   75.2
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.85  0.03  0.64  1.0
  Fe  Fe2  1  0.92  0.03  0.64  1.0
  Cu  Cu3  1  0.06  0.03  0.64  1.0
  Cu  Cu4  1  0.71  0.03  0.64  1.0
  Cu  Cu5  1  0.78  0.03  0.64  1.0
  Cu  Cu6  1  0.99  0.03  0.64  1.0

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