data_Mo3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19
_cell_length_b   5.37
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo3Cl
_chemical_formula_sum   'Mo6 Cl2'
_cell_volume   178.24
_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
  Mo  Mo2  1  0.09  0.0  0.59  1.0
  Mo  Mo3  1  0.0  0.69  0.33  1.0
  Mo  Mo4  1  0.0  0.96  0.83  1.0
  Mo  Mo5  1  0.0  0.41  0.83  1.0
  Mo  Mo6  1  0.09  0.28  0.09  1.0
  Mo  Mo7  1  0.09  0.09  0.09  1.0
  Cl  Cl0  1  0.0  0.0  0.17  1.0
  Cl  Cl1  1  0.09  0.69  0.75  1.0

data_Mo3Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   5.37
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo3Cl
_chemical_formula_sum   'Mo6 Cl2'
_cell_volume   178.24
_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
  Mo  Mo0  1  0.0  0.41  0.83  1.0
  Mo  Mo1  1  0.0  0.69  0.33  1.0
  Mo  Mo2  1  0.0  0.96  0.83  1.0
  Mo  Mo3  1  0.09  0.0  0.59  1.0
  Mo  Mo4  1  0.09  0.09  0.09  1.0
  Mo  Mo5  1  0.09  0.28  0.09  1.0
  Cl  Cl6  1  0.0  0.0  0.17  1.0
  Cl  Cl7  1  0.09  0.69  0.75  1.0

Mo Mo Mo Mo Mo Mo Cl Cl
Mo Mo Mo Mo Mo Mo Cl Cl 0 2 o - o 0 7 o - o 1 6 o + o 2 7 o o o 3 7 o o o 4 5 o o o 5 6 o o o 