data_TiCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   7.84
_cell_angle_alpha   99.33
_cell_angle_beta   99.33
_cell_angle_gamma   28.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCl5
_chemical_formula_sum   'Ti1 Cl5'
_cell_volume   162.81
_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
  Ti  Ti5  1  0.55  0.0  0.2  1.0
  Cl  Cl0  1  0.97  0.0  0.32  1.0
  Cl  Cl1  1  0.32  0.0  0.12  1.0
  Cl  Cl2  1  0.67  0.0  0.26  1.0
  Cl  Cl3  1  0.46  0.0  0.43  1.0
  Cl  Cl4  1  0.42  0.0  0.56  1.0

data_TiCl5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   6.69
_cell_length_c   7.84
_cell_angle_alpha   99.33
_cell_angle_beta   90.0
_cell_angle_gamma   104.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCl5
_chemical_formula_sum   'Ti1 Cl5'
_cell_volume   162.81
_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
  Ti  Ti0  1  0.0  0.45  0.8  1.0
  Cl  Cl1  1  0.0  0.03  0.68  1.0
  Cl  Cl2  1  0.0  0.33  0.74  1.0
  Cl  Cl3  1  0.0  0.54  0.57  1.0
  Cl  Cl4  1  0.0  0.58  0.44  1.0
  Cl  Cl5  1  0.0  0.68  0.88  1.0

Ti Cl Cl Cl Cl Cl
Ti Cl Cl Cl Cl Cl 0 3 o o o 0 2 o o o 1 3 o o o 4 5 o o o 