data_RuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.7
_cell_length_b   7.7
_cell_length_c   3.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuCl3
_chemical_formula_sum   'Ru2 Cl6'
_cell_volume   172.33
_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
  Ru  Ru6  1  0.0  0.45  0.84  1.0
  Ru  Ru7  1  0.85  0.22  0.52  1.0
  Cl  Cl0  1  0.0  0.74  0.52  1.0
  Cl  Cl1  1  0.48  0.3  0.52  1.0
  Cl  Cl2  1  0.52  0.3  0.52  1.0
  Cl  Cl3  1  0.85  0.93  0.84  1.0
  Cl  Cl4  1  0.37  0.37  0.84  1.0
  Cl  Cl5  1  0.33  0.37  0.84  1.0

data_RuCl3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.35
_cell_length_b   7.7
_cell_length_c   7.7
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   RuCl3
_chemical_formula_sum   'Ru2 Cl6'
_cell_volume   172.33
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ru  Ru0  2  0.34  0.43  0.89  1.0
  Cl  Cl1  2  0.34  0.05  0.96  1.0
  Cl  Cl2  2  0.34  0.1  0.96  1.0
  Cl  Cl3  2  0.34  0.57  0.41  1.0

Ru Ru Cl Cl Cl Cl Cl Cl
Ru Ru Cl Cl Cl Cl Cl Cl 0 1 - o o 0 2 o o o 1 5 o - o 2 5 - o o 3 4 o o o 6 7 o o o 