data_RuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   22.68
_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   698.19
_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  0.44  0.89  0.94  1.0
  Ru  Ru7  1  0.78  0.56  0.94  1.0
  Cl  Cl0  1  0.11  0.88  0.88  1.0
  Cl  Cl1  1  0.46  0.22  0.0  1.0
  Cl  Cl2  1  0.76  0.88  0.0  1.0
  Cl  Cl3  1  0.11  0.57  0.0  1.0
  Cl  Cl4  1  0.46  0.57  0.88  1.0
  Cl  Cl5  1  0.76  0.22  0.88  1.0

Ru Ru Cl Cl Cl Cl Cl Cl 0 2 o o o 0 5 o o + 0 3 o + + 0 6 o o o 0 4 o o + 0 7 o + o 1 3 o o + 1 6 o o o 1 4 o o + 1 7 o o o 1 2 + o o 1 5 + o + 
data_RuCl3
_symmetry_space_group_name_H-M   P-31m
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   22.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   162
_chemical_formula_structural   RuCl3
_chemical_formula_sum   'Ru2 Cl6'
_cell_volume   698.17
_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  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  '-y, -x, -z'
  8  'y, x, z'
  9  '-x+y, y, -z'
  10  'x-y, -y, z'
  11  'x, x-y, -z'
  12  '-x, -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  0.33  0.67  0.5  1.0
  Cl  Cl1  6  0.0  0.35  0.56  1.0
