data_Fe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Cl
_chemical_formula_sum   'Fe8 Cl4'
_cell_volume   194.15
_cell_formula_units_Z   4
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
  Fe  Fe4  1  0.0  0.0  0.93  1.0
  Fe  Fe5  1  0.0  0.0  0.0  1.0
  Fe  Fe6  1  0.53  0.97  0.89  1.0
  Fe  Fe7  1  0.14  0.66  0.96  1.0
  Fe  Fe8  1  0.47  0.97  0.89  1.0
  Fe  Fe9  1  0.0  0.32  0.89  1.0
  Fe  Fe10  1  0.67  0.31  0.96  1.0
  Fe  Fe11  1  0.2  0.66  0.96  1.0
  Cl  Cl0  1  0.67  0.54  0.4  1.0
  Cl  Cl1  1  0.0  0.08  0.33  1.0
  Cl  Cl2  1  0.0  0.08  0.46  1.0
  Cl  Cl3  1  0.67  0.54  0.53  1.0

data_Fe2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Cl
_chemical_formula_sum   'Fe8 Cl4'
_cell_volume   194.15
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.93  1.0
  Fe  Fe2  1  0.0  0.32  0.89  1.0
  Fe  Fe3  1  0.14  0.66  0.96  1.0
  Fe  Fe4  1  0.2  0.66  0.96  1.0
  Fe  Fe5  1  0.47  0.97  0.89  1.0
  Fe  Fe6  1  0.53  0.97  0.89  1.0
  Fe  Fe7  1  0.67  0.31  0.96  1.0
  Cl  Cl8  1  0.0  0.08  0.33  1.0
  Cl  Cl9  1  0.0  0.08  0.46  1.0
  Cl  Cl10  1  0.67  0.54  0.4  1.0
  Cl  Cl11  1  0.67  0.54  0.53  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Cl Cl Cl Cl