data_Mo2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   4.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2Cl
_chemical_formula_sum   'Mo6 Cl3'
_cell_volume   138.87
_cell_formula_units_Z   3
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  Mo3  1  0.68  0.0  0.1  1.0
  Mo  Mo4  1  0.16  0.45  0.1  1.0
  Mo  Mo5  1  0.25  0.9  0.1  1.0
  Mo  Mo6  1  0.85  0.0  0.0  1.0
  Mo  Mo7  1  0.07  0.34  0.0  1.0
  Mo  Mo8  1  0.16  0.02  0.0  1.0
  Cl  Cl0  1  0.0  0.57  0.1  1.0
  Cl  Cl1  1  0.09  0.78  0.1  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Mo2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2Cl
_chemical_formula_sum   'Mo6 Cl3'
_cell_volume   138.87
_cell_formula_units_Z   3
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  0.07  0.34  1.0
  Mo  Mo1  1  0.0  0.16  0.02  1.0
  Mo  Mo2  1  0.0  0.85  0.0  1.0
  Mo  Mo3  1  0.1  0.16  0.45  1.0
  Mo  Mo4  1  0.1  0.25  0.9  1.0
  Mo  Mo5  1  0.1  0.68  0.0  1.0
  Cl  Cl6  1  0.0  0.0  0.0  1.0
  Cl  Cl7  1  0.1  0.0  0.57  1.0
  Cl  Cl8  1  0.1  0.09  0.78  1.0

Mo Mo Mo Mo Mo Mo Cl Cl Cl
Mo Mo Mo Mo Mo Mo Cl Cl Cl 0 3 o o o 1 4 o o o 2 7 o o o 2 5 o + o 3 8 + o o 5 8 o o o 6 7 o o o 