data_FeCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   106.78
_cell_angle_gamma   99.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu3
_chemical_formula_sum   'Fe2 Cu6'
_cell_volume   87.23
_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  0.44  0.16  0.59  1.0
  Fe  Fe7  1  0.72  0.85  0.16  1.0
  Cu  Cu0  1  0.56  0.94  0.57  1.0
  Cu  Cu1  1  0.72  0.04  0.97  1.0
  Cu  Cu2  1  0.28  0.88  0.38  1.0
  Cu  Cu3  1  0.44  0.97  0.78  1.0
  Cu  Cu4  1  0.28  0.06  0.19  1.0
  Cu  Cu5  1  0.0  0.0  0.0  1.0

data_FeCu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   106.78
_cell_angle_gamma   99.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu3
_chemical_formula_sum   'Fe2 Cu6'
_cell_volume   87.23
_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  Fe0  1  0.44  0.16  0.59  1.0
  Fe  Fe1  1  0.72  0.85  0.16  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.28  0.06  0.19  1.0
  Cu  Cu4  1  0.28  0.88  0.38  1.0
  Cu  Cu5  1  0.44  0.97  0.78  1.0
  Cu  Cu6  1  0.56  0.94  0.57  1.0
  Cu  Cu7  1  0.72  0.04  0.97  1.0

Fe Fe Cu Cu Cu Cu Cu Cu