The material structure described by H2O is Lonsdaleite structured and crystallizes in the hexagonal P6_3cm space group. The structure is zero-dimensional and consists of twelve water molecules. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(1) atom. O(1) is bonded in a distorted water-like geometry to one H(1) and one H(2) atom. is represented by the CIF file [CIF]
data_H2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.504
_cell_length_b   7.504
_cell_length_c   7.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   344.436
_cell_formula_units_Z   12
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
  H  H0  1  0.336  0.336  0.696  1.0
  H  H1  1  0.664  0.000  0.696  1.0
  H  H2  1  0.000  0.664  0.696  1.0
  H  H3  1  0.664  0.664  0.196  1.0
  H  H4  1  0.336  0.000  0.196  1.0
  H  H5  1  0.000  0.336  0.196  1.0
  H  H6  1  0.460  0.460  0.511  1.0
  H  H7  1  0.540  0.000  0.511  1.0
  H  H8  1  0.000  0.540  0.511  1.0
  H  H9  1  0.540  0.540  0.011  1.0
  H  H10  1  0.460  0.000  0.011  1.0
  H  H11  1  0.000  0.460  0.011  1.0
  H  H12  1  0.793  0.669  0.479  1.0
  H  H13  1  0.331  0.124  0.479  1.0
  H  H14  1  0.876  0.207  0.479  1.0
  H  H15  1  0.669  0.793  0.479  1.0
  H  H16  1  0.124  0.331  0.479  1.0
  H  H17  1  0.207  0.876  0.479  1.0
  H  H18  1  0.207  0.331  0.979  1.0
  H  H19  1  0.669  0.876  0.979  1.0
  H  H20  1  0.124  0.793  0.979  1.0
  H  H21  1  0.331  0.207  0.979  1.0
  H  H22  1  0.876  0.669  0.979  1.0
  H  H23  1  0.793  0.124  0.979  1.0
  O  O24  1  0.334  0.334  0.555  1.0
  O  O25  1  0.666  0.000  0.555  1.0
  O  O26  1  0.000  0.666  0.555  1.0
  O  O27  1  0.666  0.666  0.055  1.0
  O  O28  1  0.334  0.000  0.055  1.0
  O  O29  1  0.000  0.334  0.055  1.0
  O  O30  1  0.667  0.667  0.430  1.0
  O  O31  1  0.333  0.000  0.430  1.0
  O  O32  1  0.000  0.333  0.430  1.0
  O  O33  1  0.333  0.333  0.930  1.0
  O  O34  1  0.667  0.000  0.930  1.0
  O  O35  1  0.000  0.667  0.930  1.0
[/CIF]
.
The material structure described by H2O is Lonsdaleite structured and crystallizes in the hexagonal P6_3cm space group. The structure is zero-dimensional and consists of twelve water molecules. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(1) atom. O(1) is bonded in a distorted water-like geometry to one H(1) and one H(2) atom. is represented by the CIF file [CIF]
data_H2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.504
_cell_length_b   7.504
_cell_length_c   7.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   344.436
_cell_formula_units_Z   12
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
  H  H0  1  0.336  0.336  0.696  1.0
  H  H1  1  0.664  0.000  0.696  1.0
  H  H2  1  0.000  0.664  0.696  1.0
  H  H3  1  0.664  0.664  0.196  1.0
  H  H4  1  0.336  0.000  0.196  1.0
  H  H5  1  0.000  0.336  0.196  1.0
  H  H6  1  0.460  0.460  0.511  1.0
  H  H7  1  0.540  0.000  0.511  1.0
  H  H8  1  0.000  0.540  0.511  1.0
  H  H9  1  0.540  0.540  0.011  1.0
  H  H10  1  0.460  0.000  0.011  1.0
  H  H11  1  0.000  0.460  0.011  1.0
  H  H12  1  0.793  0.669  0.479  1.0
  H  H13  1  0.331  0.124  0.479  1.0
  H  H14  1  0.876  0.207  0.479  1.0
  H  H15  1  0.669  0.793  0.479  1.0
  H  H16  1  0.124  0.331  0.479  1.0
  H  H17  1  0.207  0.876  0.479  1.0
  H  H18  1  0.207  0.331  0.979  1.0
  H  H19  1  0.669  0.876  0.979  1.0
  H  H20  1  0.124  0.793  0.979  1.0
  H  H21  1  0.331  0.207  0.979  1.0
  H  H22  1  0.876  0.669  0.979  1.0
  H  H23  1  0.793  0.124  0.979  1.0
  O  O24  1  0.334  0.334  0.555  1.0
  O  O25  1  0.666  0.000  0.555  1.0
  O  O26  1  0.000  0.666  0.555  1.0
  O  O27  1  0.666  0.666  0.055  1.0
  O  O28  1  0.334  0.000  0.055  1.0
  O  O29  1  0.000  0.334  0.055  1.0
  O  O30  1  0.667  0.667  0.430  1.0
  O  O31  1  0.333  0.000  0.430  1.0
  O  O32  1  0.000  0.333  0.430  1.0
  O  O33  1  0.333  0.333  0.930  1.0
  O  O34  1  0.667  0.000  0.930  1.0
  O  O35  1  0.000  0.667  0.930  1.0
[/CIF]
.