The material described by SiO2 is Anatase-like structured and crystallizes in the tetragonal P4_32_12 space group. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted corner-sharing SiO4 tetrahedra. In the second Si site, Si(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted corner-sharing SiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Si(1) and one Si(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Si(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.870
_cell_length_b   9.870
_cell_length_c   9.845
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   959.186
_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
  Si  Si0  1  0.504  0.127  0.126  1.0
  Si  Si1  1  0.240  0.760  0.750  1.0
  Si  Si2  1  0.127  0.504  0.874  1.0
  Si  Si3  1  0.373  0.004  0.876  1.0
  Si  Si4  1  0.627  0.996  0.376  1.0
  Si  Si5  1  0.873  0.496  0.374  1.0
  Si  Si6  1  0.004  0.373  0.124  1.0
  Si  Si7  1  0.740  0.740  0.500  1.0
  Si  Si8  1  0.496  0.873  0.626  1.0
  Si  Si9  1  0.996  0.627  0.624  1.0
  Si  Si10  1  0.760  0.240  0.250  1.0
  Si  Si11  1  0.260  0.260  0.000  1.0
  O  O12  1  0.743  0.114  0.356  1.0
  O  O13  1  0.774  0.363  0.361  1.0
  O  O14  1  0.243  0.386  0.894  1.0
  O  O15  1  0.757  0.614  0.394  1.0
  O  O16  1  0.363  0.774  0.639  1.0
  O  O17  1  0.114  0.743  0.644  1.0
  O  O18  1  0.614  0.757  0.606  1.0
  O  O19  1  0.516  0.023  0.255  1.0
  O  O20  1  0.886  0.257  0.144  1.0
  O  O21  1  0.274  0.137  0.889  1.0
  O  O22  1  0.484  0.977  0.755  1.0
  O  O23  1  0.137  0.274  0.111  1.0
  O  O24  1  0.637  0.226  0.139  1.0
  O  O25  1  0.016  0.477  0.995  1.0
  O  O26  1  0.477  0.016  0.005  1.0
  O  O27  1  0.863  0.726  0.611  1.0
  O  O28  1  0.023  0.516  0.745  1.0
  O  O29  1  0.386  0.243  0.106  1.0
  O  O30  1  0.523  0.984  0.505  1.0
  O  O31  1  0.726  0.863  0.389  1.0
  O  O32  1  0.226  0.637  0.861  1.0
  O  O33  1  0.984  0.523  0.495  1.0
  O  O34  1  0.257  0.886  0.856  1.0
  O  O35  1  0.977  0.484  0.245  1.0
[/CIF]
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The material described by SiO2 is Anatase-like structured and crystallizes in the tetragonal P4_32_12 space group. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted corner-sharing SiO4 tetrahedra. In the second Si site, Si(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted corner-sharing SiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Si(1) and one Si(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Si(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.870
_cell_length_b   9.870
_cell_length_c   9.845
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   959.186
_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
  Si  Si0  1  0.504  0.127  0.126  1.0
  Si  Si1  1  0.240  0.760  0.750  1.0
  Si  Si2  1  0.127  0.504  0.874  1.0
  Si  Si3  1  0.373  0.004  0.876  1.0
  Si  Si4  1  0.627  0.996  0.376  1.0
  Si  Si5  1  0.873  0.496  0.374  1.0
  Si  Si6  1  0.004  0.373  0.124  1.0
  Si  Si7  1  0.740  0.740  0.500  1.0
  Si  Si8  1  0.496  0.873  0.626  1.0
  Si  Si9  1  0.996  0.627  0.624  1.0
  Si  Si10  1  0.760  0.240  0.250  1.0
  Si  Si11  1  0.260  0.260  0.000  1.0
  O  O12  1  0.743  0.114  0.356  1.0
  O  O13  1  0.774  0.363  0.361  1.0
  O  O14  1  0.243  0.386  0.894  1.0
  O  O15  1  0.757  0.614  0.394  1.0
  O  O16  1  0.363  0.774  0.639  1.0
  O  O17  1  0.114  0.743  0.644  1.0
  O  O18  1  0.614  0.757  0.606  1.0
  O  O19  1  0.516  0.023  0.255  1.0
  O  O20  1  0.886  0.257  0.144  1.0
  O  O21  1  0.274  0.137  0.889  1.0
  O  O22  1  0.484  0.977  0.755  1.0
  O  O23  1  0.137  0.274  0.111  1.0
  O  O24  1  0.637  0.226  0.139  1.0
  O  O25  1  0.016  0.477  0.995  1.0
  O  O26  1  0.477  0.016  0.005  1.0
  O  O27  1  0.863  0.726  0.611  1.0
  O  O28  1  0.023  0.516  0.745  1.0
  O  O29  1  0.386  0.243  0.106  1.0
  O  O30  1  0.523  0.984  0.505  1.0
  O  O31  1  0.726  0.863  0.389  1.0
  O  O32  1  0.226  0.637  0.861  1.0
  O  O33  1  0.984  0.523  0.495  1.0
  O  O34  1  0.257  0.886  0.856  1.0
  O  O35  1  0.977  0.484  0.245  1.0
[/CIF]
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