The material described by H2O is beta Tridymite structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of eight 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 Crystallographic Information File (CIF) [CIF]
data_H2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.341
_cell_length_b   4.341
_cell_length_c   7.068
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   59.788
_symmetry_Int_Tables_number   1
_cell_volume   115.070
_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
  H  H0  1  0.336  0.336  0.701  1.0
  H  H1  1  0.664  0.664  0.201  1.0
  H  H2  1  0.460  0.460  0.516  1.0
  H  H3  1  0.540  0.540  0.016  1.0
  H  H4  1  0.917  0.547  0.483  1.0
  H  H5  1  0.547  0.917  0.483  1.0
  H  H6  1  0.083  0.453  0.983  1.0
  H  H7  1  0.453  0.083  0.983  1.0
  O  O8  1  0.335  0.335  0.560  1.0
  O  O9  1  0.665  0.665  0.060  1.0
  O  O10  1  0.668  0.668  0.435  1.0
  O  O11  1  0.332  0.332  0.935  1.0
[/CIF]
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The material described by H2O is beta Tridymite structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of eight 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 Crystallographic Information File (CIF) [CIF]
data_H2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.341
_cell_length_b   4.341
_cell_length_c   7.068
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   59.788
_symmetry_Int_Tables_number   1
_cell_volume   115.070
_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
  H  H0  1  0.336  0.336  0.701  1.0
  H  H1  1  0.664  0.664  0.201  1.0
  H  H2  1  0.460  0.460  0.516  1.0
  H  H3  1  0.540  0.540  0.016  1.0
  H  H4  1  0.917  0.547  0.483  1.0
  H  H5  1  0.547  0.917  0.483  1.0
  H  H6  1  0.083  0.453  0.983  1.0
  H  H7  1  0.453  0.083  0.983  1.0
  O  O8  1  0.335  0.335  0.560  1.0
  O  O9  1  0.665  0.665  0.060  1.0
  O  O10  1  0.668  0.668  0.435  1.0
  O  O11  1  0.332  0.332  0.935  1.0
[/CIF]
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