data_FeCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   2.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2
_chemical_formula_sum   'Fe2 Cu4'
_cell_volume   84.44
_cell_formula_units_Z   2
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  0.0  0.0  0.0  1.0
  Fe  Fe5  1  0.86  0.86  0.29  1.0
  Cu  Cu0  1  0.53  0.53  0.0  1.0
  Cu  Cu1  1  0.19  0.19  0.0  1.0
  Cu  Cu2  1  0.4  0.33  0.29  1.0
  Cu  Cu3  1  0.33  0.4  0.29  1.0

data_FeCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.1
_cell_length_b   8.1
_cell_length_c   2.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeCu2
_chemical_formula_sum   'Fe4 Cu8'
_cell_volume   168.87
_cell_formula_units_Z   4
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  0.0  1.0
  Fe  Fe1  2  0.36  0.5  0.29  1.0
  Cu  Cu2  4  0.36  0.03  0.29  1.0
  Cu  Cu3  2  0.03  0.5  0.0  1.0
  Cu  Cu4  2  0.19  0.0  0.0  1.0

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