data_Cs2FeH2Cl5O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.6
_cell_length_b   9.6
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   135.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2FeH2Cl5O
_chemical_formula_sum   'Cs4 Fe2 H4 Cl10 O2'
_cell_volume   527.58
_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  0.66  0.36  0.03  1.0
  Cs  Cs11  1  0.66  0.63  0.03  1.0
  Cs  Cs12  1  0.66  0.37  0.1  1.0
  Cs  Cs13  1  0.66  0.64  0.1  1.0
  Fe  Fe14  1  0.66  0.86  0.1  1.0
  Fe  Fe15  1  0.66  0.14  0.03  1.0
  H  H16  1  0.66  0.31  0.83  1.0
  H  H17  1  0.66  0.31  0.24  1.0
  H  H18  1  0.66  0.69  0.89  1.0
  H  H19  1  0.66  0.69  0.31  1.0
  Cl  Cl0  1  0.03  1.0  0.77  1.0
  Cl  Cl1  1  0.28  1.0  0.77  1.0
  Cl  Cl2  1  0.03  1.0  0.43  1.0
  Cl  Cl3  1  0.28  1.0  0.43  1.0
  Cl  Cl4  1  0.66  0.54  0.03  1.0
  Cl  Cl5  1  0.66  0.46  0.1  1.0
  Cl  Cl6  1  0.03  0.0  0.7  1.0
  Cl  Cl7  1  0.28  0.0  0.7  1.0
  Cl  Cl8  1  0.03  0.0  0.37  1.0
  Cl  Cl9  1  0.28  0.0  0.37  1.0
  O  O20  1  0.66  0.11  0.1  1.0
  O  O21  1  0.66  0.89  0.03  1.0

data_Cs2FeH2Cl5O
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.31
_cell_length_b   8.13
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   112.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Cs2FeH2Cl5O
_chemical_formula_sum   'Cs4 Fe2 H4 Cl10 O2'
_cell_volume   527.58
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.36  0.53  0.36  1.0
  Cs  Cs1  2  0.37  0.47  0.37  1.0
  Fe  Fe2  2  0.14  0.53  0.14  1.0
  H  H3  2  0.31  0.33  0.31  1.0
  H  H4  2  0.31  0.74  0.31  1.0
  Cl  Cl5  2  0.0  0.2  0.38  1.0
  Cl  Cl6  2  0.0  0.2  0.62  1.0
  Cl  Cl7  2  0.0  0.87  0.38  1.0
  Cl  Cl8  2  0.0  0.87  0.62  1.0
  Cl  Cl9  2  0.46  0.47  0.46  1.0
  O  O10  2  0.11  0.47  0.11  1.0

Cs Cs Cs Cs Fe Fe H H H H Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O
Cs Cs Cs Cs Fe Fe H H H H Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O 0 2 o o o 0 6 o o - 1 3 o o o 1 8 o o - 1 14 o o o 2 7 o o o 2 15 o o o 3 9 o o o 4 21 o o o 5 20 o o o 10 16 o + o 11 17 o + o 12 18 o + o 13 19 o + o 14 15 o o o 