data_MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.35
_cell_length_b   8.35
_cell_length_c   3.05
_cell_angle_alpha   95.19
_cell_angle_beta   95.19
_cell_angle_gamma   21.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoCl
_chemical_formula_sum   'Mo2 Cl2'
_cell_volume   76.35
_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  0.83  0.0  0.05  1.0
  Mo  Mo3  1  0.3  0.0  0.99  1.0
  Cl  Cl0  1  0.69  0.0  0.15  1.0
  Cl  Cl1  1  0.44  0.0  0.88  1.0

data_MoCl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.05
_cell_length_b   3.06
_cell_length_c   8.35
_cell_angle_alpha   100.57
_cell_angle_beta   95.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MoCl
_chemical_formula_sum   'Mo2 Cl2'
_cell_volume   76.35
_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  0.47  0.0  0.73  1.0
  Cl  Cl1  2  0.36  0.0  0.87  1.0

Mo Mo Cl Cl