data_BRu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   2.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BRu2Cl
_chemical_formula_sum   'B1 Ru2 Cl1'
_cell_volume   48.05
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.05  0.0  0.43  1.0
  Ru  Ru3  1  0.0  0.05  0.43  1.0
  Cl  Cl1  1  0.05  0.05  0.0  1.0

data_BRu2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   2.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BRu2Cl
_chemical_formula_sum   'B2 Ru4 Cl2'
_cell_volume   96.11
_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
  B  B0  2  0.0  0.0  0.0  1.0
  Ru  Ru1  4  0.02  0.02  0.43  1.0
  Cl  Cl2  2  0.05  0.0  -0.0  1.0

B Ru Ru Cl
B Ru Ru Cl 0 3 o o o 1 2 o o o 