data_CuRe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   3.9
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRe2Hg
_chemical_formula_sum   'Cu1 Re2 Hg1'
_cell_volume   63.93
_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
  Cu  Cu0  1  0.0  0.0  0.85  1.0
  Re  Re2  1  0.0  0.0  0.26  1.0
  Re  Re3  1  0.42  0.95  0.34  1.0
  Hg  Hg1  1  0.42  0.95  0.22  1.0

data_CuRe2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   3.9
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRe2Hg
_chemical_formula_sum   'Cu1 Re2 Hg1'
_cell_volume   63.93
_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
  Re  Re0  1  0.0  0.0  0.26  1.0
  Cu  Cu1  1  0.0  0.0  0.85  1.0
  Re  Re2  1  0.42  0.95  0.34  1.0
  Hg  Hg3  1  0.42  0.95  0.22  1.0

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