data_CsTi2Cl7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29
_cell_length_b   6.36
_cell_length_c   12.27
_cell_angle_alpha   90.0
_cell_angle_beta   91.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsTi2Cl7
_chemical_formula_sum   'Cs2 Ti4 Cl14'
_cell_volume   569.15
_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
  Cs  Cs0  1  0.34  0.38  0.2  1.0
  Cs  Cs1  1  0.54  0.98  0.07  1.0
  Ti  Ti2  1  0.12  0.83  0.42  1.0
  Ti  Ti3  1  0.56  0.83  0.98  1.0
  Ti  Ti4  1  0.77  0.54  0.85  1.0
  Ti  Ti5  1  0.32  0.54  0.28  1.0
  Cl  Cl6  1  0.19  0.53  0.78  1.0
  Cl  Cl7  1  0.49  0.53  0.62  1.0
  Cl  Cl8  1  0.69  0.83  0.48  1.0
  Cl  Cl9  1  0.4  0.83  0.65  1.0
  Cl  Cl10  1  0.9  0.58  0.07  1.0
  Cl  Cl11  1  0.69  0.78  0.2  1.0
  Cl  Cl12  1  0.56  0.44  0.5  1.0
  Cl  Cl13  1  0.12  0.44  0.9  1.0
  Cl  Cl14  1  0.33  0.92  0.77  1.0
  Cl  Cl15  1  0.76  0.92  0.36  1.0
  Cl  Cl16  1  0.32  0.67  0.16  1.0
  Cl  Cl17  1  0.36  0.67  0.24  1.0
  Cl  Cl18  1  0.57  0.69  0.11  1.0
  Cl  Cl19  1  0.52  0.69  0.02  1.0

data_CsTi2Cl7
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.36
_cell_length_b   7.29
_cell_length_c   12.27
_cell_angle_alpha   91.91
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsTi2Cl7
_chemical_formula_sum   'Cs2 Ti4 Cl14'
_cell_volume   569.15
_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
  Cs  Cs0  1  0.02  0.46  0.93  1.0
  Cs  Cs1  1  0.62  0.66  0.8  1.0
  Ti  Ti2  1  0.17  0.44  0.02  1.0
  Ti  Ti3  1  0.17  0.88  0.58  1.0
  Ti  Ti4  1  0.46  0.23  0.15  1.0
  Ti  Ti5  1  0.46  0.68  0.72  1.0
  Cl  Cl6  1  0.08  0.24  0.64  1.0
  Cl  Cl7  1  0.08  0.67  0.23  1.0
  Cl  Cl8  1  0.17  0.31  0.52  1.0
  Cl  Cl9  1  0.17  0.6  0.35  1.0
  Cl  Cl10  1  0.22  0.31  0.8  1.0
  Cl  Cl11  1  0.31  0.43  0.89  1.0
  Cl  Cl12  1  0.31  0.48  0.98  1.0
  Cl  Cl13  1  0.33  0.64  0.76  1.0
  Cl  Cl14  1  0.33  0.68  0.84  1.0
  Cl  Cl15  1  0.42  0.1  0.93  1.0
  Cl  Cl16  1  0.47  0.51  0.38  1.0
  Cl  Cl17  1  0.47  0.81  0.22  1.0
  Cl  Cl18  1  0.56  0.44  0.5  1.0
  Cl  Cl19  1  0.56  0.88  0.1  1.0

Cs Cs Ti Ti Ti Ti Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl