data_FeCuRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   131.77
_cell_angle_beta   131.77
_cell_angle_gamma   70.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCuRe2
_chemical_formula_sum   'Fe1 Cu1 Re2'
_cell_volume   53.62
_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  0.0  0.0  1.0
  Cu  Cu0  1  0.89  0.0  0.88  1.0
  Re  Re2  1  0.0  0.89  0.88  1.0
  Re  Re3  1  0.0  0.0  0.77  1.0

data_FeCuRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   4.62
_cell_angle_alpha   114.11
_cell_angle_beta   114.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCuRe2
_chemical_formula_sum   'Fe1 Cu1 Re2'
_cell_volume   53.62
_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
  Re  Re1  1  0.0  0.89  0.0  1.0
  Cu  Cu2  1  0.12  0.0  0.0  1.0
  Re  Re3  1  0.23  0.0  0.23  1.0

Fe Cu Re Re
Fe Cu Re Re 0 1 - o - 0 2 o - - 0 3 o o - 1 3 + o o 2 3 o + o 