data_Cs3Zr2I9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.6
_cell_length_b   8.6
_cell_length_c   20.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3Zr2I9
_chemical_formula_sum   'Cs6 Zr4 I18'
_cell_volume   1316.68
_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  0.3  0.48  0.66  1.0
  Cs  Cs1  1  0.0  0.97  0.38  1.0
  Cs  Cs2  1  0.0  0.97  0.89  1.0
  Cs  Cs3  1  0.3  0.48  0.16  1.0
  Cs  Cs4  1  0.0  0.0  0.41  1.0
  Cs  Cs5  1  0.0  0.0  0.14  1.0
  Zr  Zr6  1  0.0  0.97  0.8  1.0
  Zr  Zr7  1  0.3  0.48  0.53  1.0
  Zr  Zr8  1  0.3  0.48  0.74  1.0
  Zr  Zr9  1  0.0  0.97  0.01  1.0
  I  I10  1  0.08  0.17  0.15  1.0
  I  I11  1  0.3  0.88  0.88  1.0
  I  I12  1  0.38  0.28  0.88  1.0
  I  I13  1  0.92  0.17  0.15  1.0
  I  I14  1  0.0  0.57  0.15  1.0
  I  I15  1  0.23  0.28  0.39  1.0
  I  I16  1  0.3  0.88  0.39  1.0
  I  I17  1  0.23  0.28  0.88  1.0
  I  I18  1  0.38  0.28  0.39  1.0
  I  I19  1  0.92  0.17  0.66  1.0
  I  I20  1  0.08  0.17  0.66  1.0
  I  I21  1  0.0  0.57  0.66  1.0
  I  I22  1  0.45  0.72  0.41  1.0
  I  I23  1  0.0  0.45  0.14  1.0
  I  I24  1  0.15  0.73  0.14  1.0
  I  I25  1  0.15  0.72  0.41  1.0
  I  I26  1  0.3  0.0  0.41  1.0
  I  I27  1  0.85  0.73  0.14  1.0

data_Cs3Zr2I9
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.6
_cell_length_b   8.6
_cell_length_c   20.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3Zr2I9
_chemical_formula_sum   'Cs6 Zr4 I18'
_cell_volume   1316.68
_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  0.97  0.38  1.0
  Cs  Cs1  1  -0.0  0.97  0.89  1.0
  Cs  Cs2  1  0.0  0.0  0.14  1.0
  Cs  Cs3  1  0.0  0.0  0.41  1.0
  Cs  Cs4  1  0.3  0.48  0.16  1.0
  Cs  Cs5  1  0.3  0.48  0.66  1.0
  Zr  Zr6  1  -0.0  0.97  0.01  1.0
  Zr  Zr7  1  -0.0  0.97  0.8  1.0
  Zr  Zr8  1  0.3  0.48  0.53  1.0
  Zr  Zr9  1  0.3  0.48  0.74  1.0
  I  I10  1  -0.0  0.45  0.14  1.0
  I  I11  1  -0.0  0.57  0.15  1.0
  I  I12  1  -0.0  0.57  0.66  1.0
  I  I13  1  0.08  0.17  0.15  1.0
  I  I14  1  0.08  0.17  0.66  1.0
  I  I15  1  0.15  0.73  0.14  1.0
  I  I16  1  0.15  0.72  0.41  1.0
  I  I17  1  0.23  0.28  0.39  1.0
  I  I18  1  0.23  0.28  0.88  1.0
  I  I19  1  0.3  0.88  0.39  1.0
  I  I20  1  0.3  0.88  0.88  1.0
  I  I21  1  0.3  0.0  0.41  1.0
  I  I22  1  0.38  0.28  0.39  1.0
  I  I23  1  0.38  0.28  0.88  1.0
  I  I24  1  0.45  0.72  0.41  1.0
  I  I25  1  0.85  0.73  0.14  1.0
  I  I26  1  0.92  0.17  0.15  1.0
  I  I27  1  0.92  0.17  0.66  1.0

Cs Cs Cs Cs Cs Cs Zr Zr Zr Zr I I I I I I I I I I I I I I I I I I
Cs Cs Cs Cs Cs Cs Zr Zr Zr Zr I I I I I I I I I I I I I I I I I I 0 8 o o o 0 7 o o o 0 21 o o o 1 4 o + o 2 6 o o o 2 9 o o + 2 11 o o o 3 10 o o o 3 23 o o o 3 24 o o o 5 10 o o o 5 9 o - o 5 27 - - o 6 11 o o o 7 22 o o o 8 21 o o o 10 13 - o o 11 12 o + o 12 17 o o o 14 23 o o o 14 24 o o o 14 27 - o o 15 18 o o o 16 26 o + o 16 22 o o o 16 25 o o o 19 20 + o o 19 21 + o o 22 25 o o o 