data_Cs3ZnBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.35
_cell_length_b   10.35
_cell_length_c   10.35
_cell_angle_alpha   123.55
_cell_angle_beta   123.55
_cell_angle_gamma   83.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3ZnBr5
_chemical_formula_sum   'Cs6 Zn2 Br10'
_cell_volume   737.5
_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  Cs10  1  0.41  0.31  0.7  1.0
  Cs  Cs11  1  0.31  0.59  0.7  1.0
  Cs  Cs12  1  0.59  0.31  0.0  1.0
  Cs  Cs13  1  0.48  0.59  0.0  1.0
  Cs  Cs14  1  0.0  0.0  0.85  1.0
  Cs  Cs15  1  0.0  0.0  0.54  1.0
  Zn  Zn16  1  0.89  0.0  0.85  1.0
  Zn  Zn17  1  0.0  0.89  0.85  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.7  1.0
  Br  Br2  1  0.51  0.39  0.41  1.0
  Br  Br3  1  0.28  0.61  0.41  1.0
  Br  Br4  1  0.39  0.28  0.41  1.0
  Br  Br5  1  0.61  0.51  0.41  1.0
  Br  Br6  1  0.28  0.39  0.29  1.0
  Br  Br7  1  0.51  0.61  0.29  1.0
  Br  Br8  1  0.61  0.28  0.29  1.0
  Br  Br9  1  0.39  0.51  0.29  1.0

data_Cs3ZnBr5
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.79
_cell_length_b   9.79
_cell_length_c   10.35
_cell_angle_alpha   118.22
_cell_angle_beta   118.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3ZnBr5
_chemical_formula_sum   'Cs6 Zn2 Br10'
_cell_volume   737.5
_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  0.11  0.39  0.8  1.0
  Cs  Cs1  1  0.39  0.28  0.98  1.0
  Cs  Cs2  1  0.41  0.52  0.93  1.0
  Cs  Cs3  1  0.54  0.54  0.54  1.0
  Cs  Cs4  1  0.69  0.41  0.11  1.0
  Cs  Cs5  1  0.85  0.85  0.85  1.0
  Zn  Zn6  1  0.85  0.95  0.95  1.0
  Zn  Zn7  1  0.95  0.85  0.95  1.0
  Br  Br8  1  0.0  0.0  0.0  1.0
  Br  Br9  1  0.01  0.67  0.39  1.0
  Br  Br10  1  0.02  0.9  0.51  1.0
  Br  Br11  1  0.13  0.02  0.74  1.0
  Br  Br12  1  0.67  0.78  0.16  1.0
  Br  Br13  1  0.7  0.7  0.7  1.0
  Br  Br14  1  0.78  0.9  0.39  1.0
  Br  Br15  1  0.79  0.13  0.51  1.0
  Br  Br16  1  0.9  0.79  0.28  1.0
  Br  Br17  1  0.9  0.01  0.62  1.0

Cs Cs Cs Cs Cs Cs Zn Zn Br Br Br Br Br Br Br Br Br Br
Cs Cs Cs Cs Cs Cs Zn Zn Br Br Br Br Br Br Br Br Br Br 0 12 o o o 0 1 o o o 0 3 o o + 0 2 o o + 1 11 o o o 1 14 o o o 1 12 o o o 1 3 o o + 2 3 o o o 2 15 o o o 2 13 o o o 2 16 o o o 3 15 o o o 4 6 - o o 4 7 o - o 4 8 o o + 4 9 o o o 5 9 o o o 6 8 + o + 7 8 o + + 10 12 o o o 10 17 o o o 10 14 o o o 10 16 o o o 10 13 o o o 11 17 o o o 11 14 o o o 12 14 o o o 13 15 o o o 13 17 o o o 13 16 o o o 14 17 o o o 15 17 o o o 