data_CsTi5Te8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.91
_cell_length_b   9.91
_cell_length_c   13.54
_cell_angle_alpha   130.12
_cell_angle_beta   130.12
_cell_angle_gamma   22.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsTi5Te8
_chemical_formula_sum   'Cs1 Ti5 Te8'
_cell_volume   387.93
_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
  Cs  Cs0  1  0.55  0.0  0.1  1.0
  Ti  Ti9  1  0.5  0.0  0.74  1.0
  Ti  Ti10  1  0.43  0.0  0.86  1.0
  Ti  Ti11  1  0.0  0.0  0.0  1.0
  Ti  Ti12  1  0.09  0.0  0.35  1.0
  Ti  Ti13  1  0.02  0.0  0.46  1.0
  Te  Te1  1  0.49  0.0  0.8  1.0
  Te  Te2  1  0.94  0.0  0.78  1.0
  Te  Te3  1  0.49  0.0  0.41  1.0
  Te  Te4  1  0.02  0.0  0.17  1.0
  Te  Te5  1  0.5  0.0  0.04  1.0
  Te  Te6  1  0.03  0.0  0.8  1.0
  Te  Te7  1  0.58  0.0  0.42  1.0
  Te  Te8  1  0.03  0.0  0.4  1.0

data_CsTi5Te8
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   9.91
_cell_length_c   10.42
_cell_angle_alpha   83.5
_cell_angle_beta   79.18
_cell_angle_gamma   78.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsTi5Te8
_chemical_formula_sum   'Cs1 Ti5 Te8'
_cell_volume   387.93
_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
  Cs  Cs0  1  0.0  0.45  0.1  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.56  0.46  1.0
  Ti  Ti3  1  0.0  0.58  0.86  1.0
  Ti  Ti4  1  0.0  0.74  0.35  1.0
  Ti  Ti5  1  0.0  0.76  0.74  1.0
  Te  Te6  1  0.0  0.09  0.41  1.0
  Te  Te7  1  0.0  0.16  0.78  1.0
  Te  Te8  1  0.0  0.16  0.42  1.0
  Te  Te9  1  0.0  0.23  0.8  1.0
  Te  Te10  1  0.0  0.46  0.04  1.0
  Te  Te11  1  0.0  0.62  0.4  1.0
  Te  Te12  1  0.0  0.69  0.8  1.0
  Te  Te13  1  0.0  0.86  0.17  1.0

Cs Ti Ti Ti Ti Ti Te Te Te Te Te Te Te Te
Cs Ti Ti Ti Ti Ti Te Te Te Te Te Te Te Te 0 10 o o o 1 6 o o o 2 6 o o o 3 9 o o o 4 13 o o o 4 9 o o o 5 13 o o o 7 11 + o o 8 12 o o o 