The crystal structure described by Cs2FeH2OCl5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one Cl(1) and eight equivalent Cl(2) atoms. In the second Cs site, Cs(2) is bonded to two equivalent Cl(1) and eight equivalent Cl(2) atoms to form distorted CsCl10 cuboctahedra that share corners with two equivalent Cs(2)Cl10 cuboctahedra, edges with four equivalent Cs(2)Cl10 cuboctahedra, edges with two equivalent Fe(1)Cl5O octahedra, and faces with two equivalent Fe(1)Cl5O octahedra. Fe(1) is bonded to one O(1), one Cl(1), and four equivalent Cl(2) atoms to form FeCl5O octahedra that share edges with two equivalent Cs(2)Cl10 cuboctahedra and faces with two equivalent Cs(2)Cl10 cuboctahedra. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent H(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Cs(1), two equivalent Cs(2), and one Fe(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Cs2FeH2Cl5O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.558
_cell_length_b   8.321
_cell_length_c   9.726
_cell_angle_alpha   90.000
_cell_angle_beta   112.865
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   563.683
_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  0.529  0.750  0.058  1.0
  Cs  Cs1  1  0.471  0.250  0.942  1.0
  Cs  Cs2  1  0.247  0.750  0.494  1.0
  Cs  Cs3  1  0.753  0.250  0.506  1.0
  Fe  Fe4  1  0.880  0.750  0.760  1.0
  Fe  Fe5  1  0.120  0.250  0.240  1.0
  H  H6  1  0.033  0.654  0.067  1.0
  H  H7  1  0.967  0.346  0.933  1.0
  H  H8  1  0.033  0.846  0.067  1.0
  H  H9  1  0.967  0.154  0.933  1.0
  Cl  Cl10  1  0.750  0.750  0.500  1.0
  Cl  Cl11  1  0.250  0.250  0.500  1.0
  Cl  Cl12  1  0.112  0.956  0.779  1.0
  Cl  Cl13  1  0.333  0.044  0.221  1.0
  Cl  Cl14  1  0.112  0.544  0.779  1.0
  Cl  Cl15  1  0.333  0.456  0.221  1.0
  Cl  Cl16  1  0.888  0.044  0.221  1.0
  Cl  Cl17  1  0.667  0.956  0.779  1.0
  Cl  Cl18  1  0.888  0.456  0.221  1.0
  Cl  Cl19  1  0.667  0.544  0.779  1.0
  O  O20  1  0.002  0.750  0.004  1.0
  O  O21  1  0.998  0.250  0.996  1.0
[/CIF]
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The crystal structure described by Cs2FeH2OCl5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one Cl(1) and eight equivalent Cl(2) atoms. In the second Cs site, Cs(2) is bonded to two equivalent Cl(1) and eight equivalent Cl(2) atoms to form distorted CsCl10 cuboctahedra that share corners with two equivalent Cs(2)Cl10 cuboctahedra, edges with four equivalent Cs(2)Cl10 cuboctahedra, edges with two equivalent Fe(1)Cl5O octahedra, and faces with two equivalent Fe(1)Cl5O octahedra. Fe(1) is bonded to one O(1), one Cl(1), and four equivalent Cl(2) atoms to form FeCl5O octahedra that share edges with two equivalent Cs(2)Cl10 cuboctahedra and faces with two equivalent Cs(2)Cl10 cuboctahedra. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent H(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Cs(1), two equivalent Cs(2), and one Fe(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Cs2FeH2Cl5O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.558
_cell_length_b   8.321
_cell_length_c   9.726
_cell_angle_alpha   90.000
_cell_angle_beta   112.865
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   563.683
_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  0.529  0.750  0.058  1.0
  Cs  Cs1  1  0.471  0.250  0.942  1.0
  Cs  Cs2  1  0.247  0.750  0.494  1.0
  Cs  Cs3  1  0.753  0.250  0.506  1.0
  Fe  Fe4  1  0.880  0.750  0.760  1.0
  Fe  Fe5  1  0.120  0.250  0.240  1.0
  H  H6  1  0.033  0.654  0.067  1.0
  H  H7  1  0.967  0.346  0.933  1.0
  H  H8  1  0.033  0.846  0.067  1.0
  H  H9  1  0.967  0.154  0.933  1.0
  Cl  Cl10  1  0.750  0.750  0.500  1.0
  Cl  Cl11  1  0.250  0.250  0.500  1.0
  Cl  Cl12  1  0.112  0.956  0.779  1.0
  Cl  Cl13  1  0.333  0.044  0.221  1.0
  Cl  Cl14  1  0.112  0.544  0.779  1.0
  Cl  Cl15  1  0.333  0.456  0.221  1.0
  Cl  Cl16  1  0.888  0.044  0.221  1.0
  Cl  Cl17  1  0.667  0.956  0.779  1.0
  Cl  Cl18  1  0.888  0.456  0.221  1.0
  Cl  Cl19  1  0.667  0.544  0.779  1.0
  O  O20  1  0.002  0.750  0.004  1.0
  O  O21  1  0.998  0.250  0.996  1.0
[/CIF]
.