data_RuBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   9.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuBr2Cl
_chemical_formula_sum   'Ru1 Br2 Cl1'
_cell_volume   91.15
_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
  Ru  Ru3  1  0.58  0.58  0.74  1.0
  Br  Br0  1  0.0  0.0  0.39  1.0
  Br  Br1  1  0.58  0.58  0.32  1.0
  Cl  Cl2  1  0.0  0.0  0.23  1.0

data_RuBr2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   9.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   RuBr2Cl
_chemical_formula_sum   'Ru2 Br4 Cl2'
_cell_volume   182.29
_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
  Ru  Ru0  2  0.08  0.5  0.74  1.0
  Br  Br1  2  0.0  0.0  0.39  1.0
  Br  Br2  2  0.08  0.5  0.32  1.0
  Cl  Cl3  2  0.0  0.0  0.23  1.0

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