data_CsYbI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76
_cell_length_b   12.35
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsYbI3
_chemical_formula_sum   'Cs4 Yb4 I12'
_cell_volume   930.93
_cell_formula_units_Z   4
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  0.95  0.26  0.11  1.0
  Cs  Cs1  1  0.34  0.26  0.19  1.0
  Cs  Cs2  1  0.43  0.09  0.42  1.0
  Cs  Cs3  1  0.81  0.09  0.49  1.0
  Yb  Yb16  1  0.0  0.17  0.0  1.0
  Yb  Yb17  1  0.38  0.17  0.3  1.0
  Yb  Yb18  1  0.0  0.0  0.0  1.0
  Yb  Yb19  1  0.38  0.0  0.3  1.0
  I  I4  1  0.83  0.5  0.52  1.0
  I  I5  1  0.21  0.5  0.78  1.0
  I  I6  1  0.03  0.26  0.16  1.0
  I  I7  1  0.41  0.26  0.75  1.0
  I  I8  1  0.83  0.03  0.52  1.0
  I  I9  1  0.21  0.03  0.78  1.0
  I  I10  1  0.55  0.32  0.82  1.0
  I  I11  1  0.93  0.32  0.08  1.0
  I  I12  1  0.35  0.09  0.85  1.0
  I  I13  1  0.73  0.09  0.45  1.0
  I  I14  1  0.55  0.85  0.82  1.0
  I  I15  1  0.93  0.85  0.08  1.0

data_CsYbI3
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.6
_cell_length_b   8.76
_cell_length_c   12.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsYbI3
_chemical_formula_sum   'Cs4 Yb4 I12'
_cell_volume   930.93
_cell_formula_units_Z   4
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  0.11  0.95  0.26  1.0
  Cs  Cs1  1  0.19  0.34  0.26  1.0
  Cs  Cs2  1  0.42  0.43  0.09  1.0
  Cs  Cs3  1  0.49  0.81  0.09  1.0
  Yb  Yb4  1  0.0  0.0  0.0  1.0
  Yb  Yb5  1  0.0  0.0  0.17  1.0
  Yb  Yb6  1  0.3  0.38  0.0  1.0
  Yb  Yb7  1  0.3  0.38  0.17  1.0
  I  I8  1  0.08  0.93  0.32  1.0
  I  I9  1  0.08  0.93  0.85  1.0
  I  I10  1  0.16  0.03  0.26  1.0
  I  I11  1  0.45  0.73  0.09  1.0
  I  I12  1  0.52  0.83  0.03  1.0
  I  I13  1  0.52  0.83  0.5  1.0
  I  I14  1  0.75  0.41  0.26  1.0
  I  I15  1  0.78  0.21  0.03  1.0
  I  I16  1  0.78  0.21  0.5  1.0
  I  I17  1  0.82  0.55  0.32  1.0
  I  I18  1  0.82  0.55  0.85  1.0
  I  I19  1  0.85  0.35  0.09  1.0

Cs Cs Cs Cs Yb Yb Yb Yb I I I I I I I I I I I I
Cs Cs Cs Cs Yb Yb Yb Yb I I I I I I I I I I I I 0 15 o o o 0 10 + o o 0 4 + o o 0 8 o o o 1 5 o o o 2 7 o o o 2 5 o o o 3 17 o o o 3 12 o o o 3 8 o o o 4 10 o o o 4 6 o o o 6 19 - - o 8 17 o o o 8 14 o o o 8 11 o o o 8 10 + o o 8 15 o o o 8 9 + o o 9 15 - o + 9 11 o o o 9 14 o o o 11 14 o o o 12 18 o - o 13 16 o o o 13 18 o - o 16 18 o - o 18 19 o o + 