data_Re2RuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2RuCl
_chemical_formula_sum   'Re2 Ru1 Cl1'
_cell_volume   60.06
_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  Re1  1  0.43  0.43  0.06  1.0
  Re  Re2  1  0.0  0.0  0.81  1.0
  Ru  Ru3  1  0.43  0.43  0.61  1.0
  Cl  Cl0  1  0.0  0.0  0.53  1.0

data_Re2RuCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Re2RuCl
_chemical_formula_sum   'Re4 Ru2 Cl2'
_cell_volume   120.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  '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
  Re  Re0  2  0.0  0.0  0.81  1.0
  Re  Re1  2  0.43  0.0  0.06  1.0
  Ru  Ru2  2  0.43  0.0  0.61  1.0
  Cl  Cl3  2  0.0  0.0  0.53  1.0

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