data_MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   9.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoCl
_chemical_formula_sum   'Mo2 Cl2'
_cell_volume   79.74
_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  0.65  0.32  0.53  1.0
  Mo  Mo3  1  0.65  0.68  0.67  1.0
  Cl  Cl0  1  0.65  0.32  0.67  1.0
  Cl  Cl1  1  0.65  0.68  0.53  1.0

data_MoCl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   9.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.88
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MoCl
_chemical_formula_sum   'Mo2 Cl2'
_cell_volume   79.74
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.5  0.32  0.43  1.0
  Cl  Cl1  2  0.5  0.32  0.57  1.0

Mo Mo Cl Cl