data_MoRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   9.21
_cell_angle_alpha   104.67
_cell_angle_beta   104.67
_cell_angle_gamma   49.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoRuCl2
_chemical_formula_sum   'Mo1 Ru1 Cl2'
_cell_volume   88.05
_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
  Mo  Mo2  1  0.35  0.0  0.09  1.0
  Ru  Ru3  1  0.92  0.0  0.55  1.0
  Cl  Cl0  1  0.16  0.0  0.7  1.0
  Cl  Cl1  1  0.54  0.0  0.94  1.0

data_MoRuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.61
_cell_length_c   9.0
_cell_angle_alpha   81.84
_cell_angle_beta   80.29
_cell_angle_gamma   65.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoRuCl2
_chemical_formula_sum   'Mo1 Ru1 Cl2'
_cell_volume   88.05
_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
  Mo  Mo0  1  0.0  0.26  0.09  1.0
  Ru  Ru1  1  0.0  0.37  0.55  1.0
  Cl  Cl2  1  0.0  0.47  0.7  1.0
  Cl  Cl3  1  0.0  0.6  0.94  1.0

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