data_FeCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   135.44
_cell_angle_beta   135.44
_cell_angle_gamma   64.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCl3
_chemical_formula_sum   'Fe1 Cl3'
_cell_volume   76.18
_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
  Fe  Fe3  1  0.0  0.0  0.55  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.05  0.0  0.28  1.0
  Cl  Cl2  1  0.0  0.05  0.28  1.0

data_FeCl3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   122.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeCl3
_chemical_formula_sum   'Fe2 Cl6'
_cell_volume   152.36
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.55  1.0
  Cl  Cl1  4  0.48  0.48  0.23  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Fe Cl Cl Cl
Fe Cl Cl Cl 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 