data_Fe8Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   93.28
_cell_angle_beta   93.28
_cell_angle_gamma   152.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe8Cu
_chemical_formula_sum   'Fe8 Cu1'
_cell_volume   105.51
_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  Fe1  1  0.0  0.64  0.0  1.0
  Fe  Fe2  1  0.0  0.82  0.0  1.0
  Fe  Fe3  1  0.82  0.0  0.0  1.0
  Fe  Fe4  1  0.58  0.42  0.47  1.0
  Fe  Fe5  1  0.81  0.81  0.0  1.0
  Fe  Fe6  1  0.64  0.0  0.0  1.0
  Fe  Fe7  1  0.42  0.42  0.47  1.0
  Fe  Fe8  1  0.42  0.58  0.47  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Fe8Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.95
_cell_length_b   11.97
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   103.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe8Cu
_chemical_formula_sum   'Fe16 Cu2'
_cell_volume   211.03
_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  4  -0.0  0.42  0.53  1.0
  Fe  Fe1  4  0.09  0.09  -0.0  1.0
  Fe  Fe2  4  0.18  0.18  -0.0  1.0
  Fe  Fe3  2  0.08  0.5  0.53  1.0
  Fe  Fe4  2  0.19  0.0  -0.0  1.0
  Cu  Cu5  2  0.0  0.0  0.0  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Cu