data_MoRuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   6.71
_cell_length_c   2.94
_cell_angle_alpha   83.44
_cell_angle_beta   71.94
_cell_angle_gamma   24.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoRuCl
_chemical_formula_sum   'Mo1 Ru1 Cl1'
_cell_volume   49.72
_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
  Mo  Mo1  1  0.5  0.53  0.78  1.0
  Ru  Ru2  1  0.5  0.53  0.2  1.0
  Cl  Cl0  1  0.5  0.53  0.11  1.0

data_MoRuCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.0
_cell_length_b   13.09
_cell_length_c   2.94
_cell_angle_alpha   90.0
_cell_angle_beta   120.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoRuCl
_chemical_formula_sum   'Mo2 Ru2 Cl2'
_cell_volume   99.43
_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
  Mo  Mo0  2  0.03  0.5  0.72  1.0
  Ru  Ru1  2  0.03  0.5  0.3  1.0
  Cl  Cl2  2  0.03  0.5  0.38  1.0

Mo Ru Cl
Mo Ru Cl 0 2 o o + 1 2 o o o 