The material described by KZnBr3(H2)3 crystallizes in the monoclinic P2_1/c space group. The structure consists of eight 1333-74-0 atoms and four molecular hydrogen molecules inside a KZnBr3 framework. In the KZnBr3 framework, K(1) is bonded to one Br(3), two equivalent Br(2), and three equivalent Br(1) atoms to form a mixture of distorted corner and edge-sharing KBr6 pentagonal pyramids. Zn(1) is bonded in a trigonal planar geometry to one Br(1), one Br(2), and one Br(3) atom. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one Zn(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Zn(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to one K(1) and one Zn(1) atom. is represented by the CIF card [CIF]
data_KZn(H2Br)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.750
_cell_length_b   6.925
_cell_length_c   11.302
_cell_angle_alpha   70.050
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1011.550
_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
  K  K0  1  0.827  0.206  0.006  1.0
  K  K1  1  0.173  0.794  0.994  1.0
  K  K2  1  0.327  0.794  0.494  1.0
  K  K3  1  0.673  0.206  0.506  1.0
  Zn  Zn4  1  0.949  0.482  0.228  1.0
  Zn  Zn5  1  0.051  0.518  0.772  1.0
  Zn  Zn6  1  0.449  0.518  0.272  1.0
  Zn  Zn7  1  0.551  0.482  0.728  1.0
  H  H8  1  0.848  0.540  0.488  1.0
  H  H9  1  0.152  0.460  0.512  1.0
  H  H10  1  0.348  0.460  0.012  1.0
  H  H11  1  0.652  0.540  0.988  1.0
  H  H12  1  0.797  0.638  0.346  1.0
  H  H13  1  0.203  0.362  0.654  1.0
  H  H14  1  0.297  0.362  0.154  1.0
  H  H15  1  0.703  0.638  0.846  1.0
  H  H16  1  0.772  0.669  0.282  1.0
  H  H17  1  0.228  0.331  0.718  1.0
  H  H18  1  0.272  0.331  0.218  1.0
  H  H19  1  0.728  0.669  0.782  1.0
  H  H20  1  0.162  0.979  0.274  1.0
  H  H21  1  0.838  0.021  0.726  1.0
  H  H22  1  0.662  0.021  0.226  1.0
  H  H23  1  0.338  0.979  0.774  1.0
  H  H24  1  0.642  0.851  0.122  1.0
  H  H25  1  0.358  0.149  0.878  1.0
  H  H26  1  0.142  0.149  0.378  1.0
  H  H27  1  0.858  0.851  0.622  1.0
  H  H28  1  0.651  0.925  0.167  1.0
  H  H29  1  0.349  0.075  0.833  1.0
  H  H30  1  0.151  0.075  0.333  1.0
  H  H31  1  0.849  0.925  0.667  1.0
  Br  Br32  1  0.903  0.704  0.023  1.0
  Br  Br33  1  0.097  0.296  0.977  1.0
  Br  Br34  1  0.403  0.296  0.477  1.0
  Br  Br35  1  0.597  0.704  0.523  1.0
  Br  Br36  1  0.367  0.832  0.186  1.0
  Br  Br37  1  0.633  0.168  0.814  1.0
  Br  Br38  1  0.867  0.168  0.314  1.0
  Br  Br39  1  0.133  0.832  0.686  1.0
  Br  Br40  1  0.590  0.407  0.197  1.0
  Br  Br41  1  0.410  0.593  0.803  1.0
  Br  Br42  1  0.090  0.593  0.303  1.0
  Br  Br43  1  0.910  0.407  0.697  1.0
[/CIF]
.
The material described by KZnBr3(H2)3 crystallizes in the monoclinic P2_1/c space group. The structure consists of eight 1333-74-0 atoms and four molecular hydrogen molecules inside a KZnBr3 framework. In the KZnBr3 framework, K(1) is bonded to one Br(3), two equivalent Br(2), and three equivalent Br(1) atoms to form a mixture of distorted corner and edge-sharing KBr6 pentagonal pyramids. Zn(1) is bonded in a trigonal planar geometry to one Br(1), one Br(2), and one Br(3) atom. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one Zn(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Zn(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to one K(1) and one Zn(1) atom. is represented by the CIF card [CIF]
data_KZn(H2Br)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.750
_cell_length_b   6.925
_cell_length_c   11.302
_cell_angle_alpha   70.050
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1011.550
_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
  K  K0  1  0.827  0.206  0.006  1.0
  K  K1  1  0.173  0.794  0.994  1.0
  K  K2  1  0.327  0.794  0.494  1.0
  K  K3  1  0.673  0.206  0.506  1.0
  Zn  Zn4  1  0.949  0.482  0.228  1.0
  Zn  Zn5  1  0.051  0.518  0.772  1.0
  Zn  Zn6  1  0.449  0.518  0.272  1.0
  Zn  Zn7  1  0.551  0.482  0.728  1.0
  H  H8  1  0.848  0.540  0.488  1.0
  H  H9  1  0.152  0.460  0.512  1.0
  H  H10  1  0.348  0.460  0.012  1.0
  H  H11  1  0.652  0.540  0.988  1.0
  H  H12  1  0.797  0.638  0.346  1.0
  H  H13  1  0.203  0.362  0.654  1.0
  H  H14  1  0.297  0.362  0.154  1.0
  H  H15  1  0.703  0.638  0.846  1.0
  H  H16  1  0.772  0.669  0.282  1.0
  H  H17  1  0.228  0.331  0.718  1.0
  H  H18  1  0.272  0.331  0.218  1.0
  H  H19  1  0.728  0.669  0.782  1.0
  H  H20  1  0.162  0.979  0.274  1.0
  H  H21  1  0.838  0.021  0.726  1.0
  H  H22  1  0.662  0.021  0.226  1.0
  H  H23  1  0.338  0.979  0.774  1.0
  H  H24  1  0.642  0.851  0.122  1.0
  H  H25  1  0.358  0.149  0.878  1.0
  H  H26  1  0.142  0.149  0.378  1.0
  H  H27  1  0.858  0.851  0.622  1.0
  H  H28  1  0.651  0.925  0.167  1.0
  H  H29  1  0.349  0.075  0.833  1.0
  H  H30  1  0.151  0.075  0.333  1.0
  H  H31  1  0.849  0.925  0.667  1.0
  Br  Br32  1  0.903  0.704  0.023  1.0
  Br  Br33  1  0.097  0.296  0.977  1.0
  Br  Br34  1  0.403  0.296  0.477  1.0
  Br  Br35  1  0.597  0.704  0.523  1.0
  Br  Br36  1  0.367  0.832  0.186  1.0
  Br  Br37  1  0.633  0.168  0.814  1.0
  Br  Br38  1  0.867  0.168  0.314  1.0
  Br  Br39  1  0.133  0.832  0.686  1.0
  Br  Br40  1  0.590  0.407  0.197  1.0
  Br  Br41  1  0.410  0.593  0.803  1.0
  Br  Br42  1  0.090  0.593  0.303  1.0
  Br  Br43  1  0.910  0.407  0.697  1.0
[/CIF]
.