The structure described by KCr3H6(SO7)2 crystallizes in the trigonal R-3m space group. K(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form KO12 cuboctahedra that share corners with six equivalent S(1)O4 tetrahedra and faces with six equivalent Cr(1)O6 octahedra. Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra, corners with two equivalent S(1)O4 tetrahedra, and faces with two equivalent K(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. H(1) is bonded in a single-bond geometry to one O(3) atom. S(1) is bonded to one O(1) and three equivalent O(2) atoms to form SO4 tetrahedra that share corners with three equivalent K(1)O12 cuboctahedra and corners with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one K(1), one Cr(1), and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1), two equivalent Cr(1), and one H(1) atom. is represented by the CIF card [CIF]
data_KCr3H6(SO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.235
_cell_length_b   7.235
_cell_length_c   7.235
_cell_angle_alpha   118.861
_cell_angle_beta   118.862
_cell_angle_gamma   61.144
_symmetry_Int_Tables_number   1
_cell_volume   274.651
_cell_formula_units_Z   1
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
  Cr  Cr0  1  1.000  1.000  0.500  1.0
  Cr  Cr1  1  1.000  0.500  1.000  1.0
  Cr  Cr2  1  0.500  0.000  1.000  1.0
  H  H3  1  0.284  0.693  0.307  1.0
  H  H4  1  0.693  0.284  0.307  1.0
  H  H5  1  0.693  0.693  0.716  1.0
  H  H6  1  0.307  0.307  0.284  1.0
  H  H7  1  0.716  0.307  0.693  1.0
  H  H8  1  0.307  0.716  0.693  1.0
  K  K9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.388  0.388  0.612  1.0
  O  O11  1  0.612  0.612  0.388  1.0
  O  O12  1  0.165  0.498  0.835  1.0
  O  O13  1  0.498  0.165  0.835  1.0
  O  O14  1  0.165  0.165  0.502  1.0
  O  O15  1  0.835  0.835  0.498  1.0
  O  O16  1  0.835  0.502  0.165  1.0
  O  O17  1  0.502  0.835  0.165  1.0
  O  O18  1  0.263  0.879  0.737  1.0
  O  O19  1  0.879  0.263  0.737  1.0
  O  O20  1  0.263  0.263  0.121  1.0
  O  O21  1  0.737  0.737  0.879  1.0
  O  O22  1  0.737  0.121  0.263  1.0
  O  O23  1  0.121  0.737  0.263  1.0
  S  S24  1  0.696  0.696  0.304  1.0
  S  S25  1  0.304  0.304  0.696  1.0
[/CIF]
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The structure described by KCr3H6(SO7)2 crystallizes in the trigonal R-3m space group. K(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form KO12 cuboctahedra that share corners with six equivalent S(1)O4 tetrahedra and faces with six equivalent Cr(1)O6 octahedra. Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra, corners with two equivalent S(1)O4 tetrahedra, and faces with two equivalent K(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. H(1) is bonded in a single-bond geometry to one O(3) atom. S(1) is bonded to one O(1) and three equivalent O(2) atoms to form SO4 tetrahedra that share corners with three equivalent K(1)O12 cuboctahedra and corners with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one K(1), one Cr(1), and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1), two equivalent Cr(1), and one H(1) atom. is represented by the CIF card [CIF]
data_KCr3H6(SO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.235
_cell_length_b   7.235
_cell_length_c   7.235
_cell_angle_alpha   118.861
_cell_angle_beta   118.862
_cell_angle_gamma   61.144
_symmetry_Int_Tables_number   1
_cell_volume   274.651
_cell_formula_units_Z   1
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
  Cr  Cr0  1  1.000  1.000  0.500  1.0
  Cr  Cr1  1  1.000  0.500  1.000  1.0
  Cr  Cr2  1  0.500  0.000  1.000  1.0
  H  H3  1  0.284  0.693  0.307  1.0
  H  H4  1  0.693  0.284  0.307  1.0
  H  H5  1  0.693  0.693  0.716  1.0
  H  H6  1  0.307  0.307  0.284  1.0
  H  H7  1  0.716  0.307  0.693  1.0
  H  H8  1  0.307  0.716  0.693  1.0
  K  K9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.388  0.388  0.612  1.0
  O  O11  1  0.612  0.612  0.388  1.0
  O  O12  1  0.165  0.498  0.835  1.0
  O  O13  1  0.498  0.165  0.835  1.0
  O  O14  1  0.165  0.165  0.502  1.0
  O  O15  1  0.835  0.835  0.498  1.0
  O  O16  1  0.835  0.502  0.165  1.0
  O  O17  1  0.502  0.835  0.165  1.0
  O  O18  1  0.263  0.879  0.737  1.0
  O  O19  1  0.879  0.263  0.737  1.0
  O  O20  1  0.263  0.263  0.121  1.0
  O  O21  1  0.737  0.737  0.879  1.0
  O  O22  1  0.737  0.121  0.263  1.0
  O  O23  1  0.121  0.737  0.263  1.0
  S  S24  1  0.696  0.696  0.304  1.0
  S  S25  1  0.304  0.304  0.696  1.0
[/CIF]
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