data_MoCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoCl6
_chemical_formula_sum   'Mo1 Cl6'
_cell_volume   210.7
_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  0.0  0.0  1.0
  Cl  Cl1  1  0.94  0.64  0.53  1.0
  Cl  Cl2  1  0.72  0.95  0.53  1.0
  Cl  Cl3  1  0.56  0.0  0.53  1.0
  Cl  Cl4  1  0.06  0.64  0.33  1.0
  Cl  Cl5  1  0.89  0.0  0.33  1.0
  Cl  Cl6  1  0.28  0.95  0.33  1.0

data_MoCl6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.86
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoCl6
_chemical_formula_sum   'Mo1 Cl6'
_cell_volume   210.7
_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  0.0  0.0  1.0
  Cl  Cl1  1  0.33  0.06  0.64  1.0
  Cl  Cl2  1  0.33  0.28  0.95  1.0
  Cl  Cl3  1  0.33  0.89  0.0  1.0
  Cl  Cl4  1  0.53  0.56  0.0  1.0
  Cl  Cl5  1  0.53  0.72  0.95  1.0
  Cl  Cl6  1  0.53  0.94  0.64  1.0

Mo Cl Cl Cl Cl Cl Cl