data_ReRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   4.6
_cell_angle_alpha   97.32
_cell_angle_beta   97.32
_cell_angle_gamma   27.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReRuCl2
_chemical_formula_sum   'Re1 Ru1 Cl2'
_cell_volume   80.21
_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  Re2  1  0.74  0.0  0.28  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.1  0.0  0.31  1.0
  Cl  Cl1  1  0.38  0.0  0.25  1.0

data_ReRuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.6
_cell_length_c   6.22
_cell_angle_alpha   97.32
_cell_angle_beta   103.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReRuCl2
_chemical_formula_sum   'Re1 Ru1 Cl2'
_cell_volume   80.21
_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  0.28  0.74  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.25  0.38  1.0
  Cl  Cl3  1  0.0  0.31  0.1  1.0

Re Ru Cl Cl
Re Ru Cl Cl 0 3 o o o 0 2 + o o 0 1 + o o 1 2 o o o 2 3 o o o 