The material described by LiHSO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent S(1)O4 tetrahedra and  an edgeedge with one Li(1)O4 tetrahedra. H(1) is bonded in a distorted single-bond geometry to one O(2) and one O(4) atom. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one H(1), and one S(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Li(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one H(1) and one S(1) atom. is represented by the CIF card [CIF]
data_LiHSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.374
_cell_length_b   5.341
_cell_length_c   8.560
_cell_angle_alpha   89.848
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   337.133
_cell_formula_units_Z   4
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
  Li  Li0  1  0.304  0.488  0.003  1.0
  Li  Li1  1  0.804  0.512  0.497  1.0
  Li  Li2  1  0.696  0.512  0.997  1.0
  Li  Li3  1  0.196  0.488  0.503  1.0
  H  H4  1  0.612  0.129  0.776  1.0
  H  H5  1  0.112  0.871  0.724  1.0
  H  H6  1  0.388  0.871  0.224  1.0
  H  H7  1  0.888  0.129  0.276  1.0
  S  S8  1  0.481  0.778  0.715  1.0
  S  S9  1  0.981  0.222  0.785  1.0
  S  S10  1  0.519  0.222  0.285  1.0
  S  S11  1  0.019  0.778  0.215  1.0
  O  O12  1  0.492  0.669  0.874  1.0
  O  O13  1  0.992  0.331  0.626  1.0
  O  O14  1  0.508  0.331  0.126  1.0
  O  O15  1  0.008  0.669  0.374  1.0
  O  O16  1  0.299  0.741  0.648  1.0
  O  O17  1  0.799  0.259  0.852  1.0
  O  O18  1  0.701  0.259  0.352  1.0
  O  O19  1  0.201  0.741  0.148  1.0
  O  O20  1  0.626  0.697  0.613  1.0
  O  O21  1  0.126  0.303  0.887  1.0
  O  O22  1  0.374  0.303  0.387  1.0
  O  O23  1  0.874  0.697  0.113  1.0
  O  O24  1  0.492  0.071  0.732  1.0
  O  O25  1  0.992  0.929  0.768  1.0
  O  O26  1  0.508  0.929  0.268  1.0
  O  O27  1  0.008  0.071  0.232  1.0
[/CIF]
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The material described by LiHSO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent S(1)O4 tetrahedra and  an edgeedge with one Li(1)O4 tetrahedra. H(1) is bonded in a distorted single-bond geometry to one O(2) and one O(4) atom. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one H(1), and one S(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Li(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one H(1) and one S(1) atom. is represented by the CIF card [CIF]
data_LiHSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.374
_cell_length_b   5.341
_cell_length_c   8.560
_cell_angle_alpha   89.848
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   337.133
_cell_formula_units_Z   4
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
  Li  Li0  1  0.304  0.488  0.003  1.0
  Li  Li1  1  0.804  0.512  0.497  1.0
  Li  Li2  1  0.696  0.512  0.997  1.0
  Li  Li3  1  0.196  0.488  0.503  1.0
  H  H4  1  0.612  0.129  0.776  1.0
  H  H5  1  0.112  0.871  0.724  1.0
  H  H6  1  0.388  0.871  0.224  1.0
  H  H7  1  0.888  0.129  0.276  1.0
  S  S8  1  0.481  0.778  0.715  1.0
  S  S9  1  0.981  0.222  0.785  1.0
  S  S10  1  0.519  0.222  0.285  1.0
  S  S11  1  0.019  0.778  0.215  1.0
  O  O12  1  0.492  0.669  0.874  1.0
  O  O13  1  0.992  0.331  0.626  1.0
  O  O14  1  0.508  0.331  0.126  1.0
  O  O15  1  0.008  0.669  0.374  1.0
  O  O16  1  0.299  0.741  0.648  1.0
  O  O17  1  0.799  0.259  0.852  1.0
  O  O18  1  0.701  0.259  0.352  1.0
  O  O19  1  0.201  0.741  0.148  1.0
  O  O20  1  0.626  0.697  0.613  1.0
  O  O21  1  0.126  0.303  0.887  1.0
  O  O22  1  0.374  0.303  0.387  1.0
  O  O23  1  0.874  0.697  0.113  1.0
  O  O24  1  0.492  0.071  0.732  1.0
  O  O25  1  0.992  0.929  0.768  1.0
  O  O26  1  0.508  0.929  0.268  1.0
  O  O27  1  0.008  0.071  0.232  1.0
[/CIF]
.