data_FeCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.42
_cell_length_b   2.42
_cell_length_c   15.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu3
_chemical_formula_sum   'Fe2 Cu6'
_cell_volume   86.87
_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  Fe6  1  0.4  0.99  0.8  1.0
  Fe  Fe7  1  0.4  0.01  0.99  1.0
  Cu  Cu0  1  0.4  0.99  0.96  1.0
  Cu  Cu1  1  0.4  0.01  0.93  1.0
  Cu  Cu2  1  0.4  0.99  0.9  1.0
  Cu  Cu3  1  0.4  0.01  0.88  1.0
  Cu  Cu4  1  0.4  0.99  0.85  1.0
  Cu  Cu5  1  0.4  0.01  0.82  1.0

data_FeCu3
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   3.95
_cell_length_b   2.79
_cell_length_c   15.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   FeCu3
_chemical_formula_sum   'Fe4 Cu12'
_cell_volume   173.74
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  0.01  0.0  0.4  1.0
  Cu  Cu1  4  0.0  0.0  0.46  1.0
  Cu  Cu2  4  0.01  0.0  0.51  1.0
  Cu  Cu3  4  0.01  0.0  0.57  1.0

Fe Fe Cu Cu Cu Cu Cu Cu