data_Cs3Ti2Cl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53
_cell_length_b   7.53
_cell_length_c   18.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3Ti2Cl9
_chemical_formula_sum   'Cs6 Ti4 Cl18'
_cell_volume   888.71
_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  0.0  0.34  0.69  1.0
  Cs  Cs1  1  0.76  0.17  0.75  1.0
  Cs  Cs2  1  0.0  0.0  0.59  1.0
  Cs  Cs3  1  0.76  0.17  0.44  1.0
  Cs  Cs4  1  0.0  0.0  0.53  1.0
  Cs  Cs5  1  0.0  0.34  0.38  1.0
  Ti  Ti6  1  0.76  0.17  0.0  1.0
  Ti  Ti7  1  0.0  0.34  0.06  1.0
  Ti  Ti8  1  0.76  0.17  0.06  1.0
  Ti  Ti9  1  0.0  0.34  0.12  1.0
  Cl  Cl10  1  0.76  0.17  0.53  1.0
  Cl  Cl11  1  0.0  0.35  0.59  1.0
  Cl  Cl12  1  0.04  0.18  0.34  1.0
  Cl  Cl13  1  0.28  0.34  0.4  1.0
  Cl  Cl14  1  0.48  0.18  0.34  1.0
  Cl  Cl15  1  0.73  0.34  0.59  1.0
  Cl  Cl16  1  0.5  0.17  0.53  1.0
  Cl  Cl17  1  0.03  0.17  0.53  1.0
  Cl  Cl18  1  0.0  0.36  0.4  1.0
  Cl  Cl19  1  0.72  0.34  0.4  1.0
  Cl  Cl20  1  0.04  0.18  0.72  1.0
  Cl  Cl21  1  0.76  0.16  0.72  1.0
  Cl  Cl22  1  0.28  0.34  0.78  1.0
  Cl  Cl23  1  0.48  0.18  0.72  1.0
  Cl  Cl24  1  0.27  0.34  0.59  1.0
  Cl  Cl25  1  0.76  0.16  0.34  1.0
  Cl  Cl26  1  0.72  0.34  0.78  1.0
  Cl  Cl27  1  0.0  0.36  0.78  1.0

data_Cs3Ti2Cl9
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.53
_cell_length_b   7.53
_cell_length_c   18.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3Ti2Cl9
_chemical_formula_sum   'Cs6 Ti4 Cl18'
_cell_volume   888.71
_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  0.0  0.0  0.53  1.0
  Cs  Cs1  1  0.0  0.0  0.59  1.0
  Cs  Cs2  1  0.0  0.34  0.38  1.0
  Cs  Cs3  1  0.0  0.34  0.69  1.0
  Cs  Cs4  1  0.76  0.17  0.44  1.0
  Cs  Cs5  1  0.76  0.17  0.75  1.0
  Ti  Ti6  1  0.0  0.34  0.06  1.0
  Ti  Ti7  1  0.0  0.34  0.12  1.0
  Ti  Ti8  1  0.76  0.17  0.0  1.0
  Ti  Ti9  1  0.76  0.17  0.06  1.0
  Cl  Cl10  1  0.0  0.35  0.59  1.0
  Cl  Cl11  1  0.0  0.36  0.4  1.0
  Cl  Cl12  1  0.0  0.36  0.78  1.0
  Cl  Cl13  1  0.03  0.17  0.53  1.0
  Cl  Cl14  1  0.04  0.18  0.34  1.0
  Cl  Cl15  1  0.04  0.18  0.72  1.0
  Cl  Cl16  1  0.27  0.34  0.59  1.0
  Cl  Cl17  1  0.28  0.34  0.4  1.0
  Cl  Cl18  1  0.28  0.34  0.78  1.0
  Cl  Cl19  1  0.48  0.18  0.34  1.0
  Cl  Cl20  1  0.48  0.18  0.72  1.0
  Cl  Cl21  1  0.5  0.17  0.53  1.0
  Cl  Cl22  1  0.72  0.34  0.4  1.0
  Cl  Cl23  1  0.72  0.34  0.78  1.0
  Cl  Cl24  1  0.73  0.34  0.59  1.0
  Cl  Cl25  1  0.76  0.16  0.34  1.0
  Cl  Cl26  1  0.76  0.16  0.72  1.0
  Cl  Cl27  1  0.76  0.17  0.53  1.0

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