The material structure described by ZnCu3(OH)6Cl2 crystallizes in the trigonal R-3m space group. Cu(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) and two equivalent Cl(1) atoms. Zn(1) is bonded in a distorted octahedral geometry to six equivalent O(1) atoms. H(1) is bonded in a single-bond geometry to one O(1) and one Cl(1) atom. O(1) is bonded in a distorted single-bond geometry to two equivalent Cu(1), one Zn(1), and one H(1) atom. Cl(1) is bonded in a 6-coordinate geometry to three equivalent Cu(1) and three equivalent H(1) atoms. is represented by the CIF card [CIF]
data_ZnCu3H6(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.158
_cell_length_b   6.158
_cell_length_c   6.158
_cell_angle_alpha   69.089
_cell_angle_beta   69.089
_cell_angle_gamma   69.089
_symmetry_Int_Tables_number   1
_cell_volume   196.567
_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
  Zn  Zn0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  H  H4  1  0.178  0.778  0.778  1.0
  H  H5  1  0.778  0.778  0.178  1.0
  H  H6  1  0.778  0.178  0.778  1.0
  H  H7  1  0.822  0.222  0.222  1.0
  H  H8  1  0.222  0.222  0.822  1.0
  H  H9  1  0.222  0.822  0.222  1.0
  Cl  Cl10  1  0.820  0.820  0.820  1.0
  Cl  Cl11  1  0.180  0.180  0.180  1.0
  O  O12  1  0.357  0.733  0.733  1.0
  O  O13  1  0.733  0.733  0.357  1.0
  O  O14  1  0.733  0.357  0.733  1.0
  O  O15  1  0.643  0.267  0.267  1.0
  O  O16  1  0.267  0.267  0.643  1.0
  O  O17  1  0.267  0.643  0.267  1.0
[/CIF]
.
The material structure described by ZnCu3(OH)6Cl2 crystallizes in the trigonal R-3m space group. Cu(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) and two equivalent Cl(1) atoms. Zn(1) is bonded in a distorted octahedral geometry to six equivalent O(1) atoms. H(1) is bonded in a single-bond geometry to one O(1) and one Cl(1) atom. O(1) is bonded in a distorted single-bond geometry to two equivalent Cu(1), one Zn(1), and one H(1) atom. Cl(1) is bonded in a 6-coordinate geometry to three equivalent Cu(1) and three equivalent H(1) atoms. is represented by the CIF card [CIF]
data_ZnCu3H6(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.158
_cell_length_b   6.158
_cell_length_c   6.158
_cell_angle_alpha   69.089
_cell_angle_beta   69.089
_cell_angle_gamma   69.089
_symmetry_Int_Tables_number   1
_cell_volume   196.567
_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
  Zn  Zn0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  H  H4  1  0.178  0.778  0.778  1.0
  H  H5  1  0.778  0.778  0.178  1.0
  H  H6  1  0.778  0.178  0.778  1.0
  H  H7  1  0.822  0.222  0.222  1.0
  H  H8  1  0.222  0.222  0.822  1.0
  H  H9  1  0.222  0.822  0.222  1.0
  Cl  Cl10  1  0.820  0.820  0.820  1.0
  Cl  Cl11  1  0.180  0.180  0.180  1.0
  O  O12  1  0.357  0.733  0.733  1.0
  O  O13  1  0.733  0.733  0.357  1.0
  O  O14  1  0.733  0.357  0.733  1.0
  O  O15  1  0.643  0.267  0.267  1.0
  O  O16  1  0.267  0.267  0.643  1.0
  O  O17  1  0.267  0.643  0.267  1.0
[/CIF]
.