The material described by SiO2 is Anatase-like structured and crystallizes in the tetragonal P4_12_12 space group. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent 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 one O(2), one O(3), and two equivalent O(1) 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 distorted bent 120 degrees geometry to two equivalent Si(2) atoms. In the second O site, O(2) is bonded in a 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 120 degrees geometry to one Si(1) and one Si(2) atom. is represented by the CIF file [CIF]
data_SiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.584
_cell_length_b   9.584
_cell_length_c   9.889
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   908.428
_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  0.798  0.202  0.750  1.0
  Si  Si1  1  0.202  0.798  0.250  1.0
  Si  Si2  1  0.702  0.702  0.500  1.0
  Si  Si3  1  0.298  0.298  0.000  1.0
  Si  Si4  1  0.877  0.465  0.601  1.0
  Si  Si5  1  0.123  0.535  0.101  1.0
  Si  Si6  1  0.965  0.623  0.351  1.0
  Si  Si7  1  0.035  0.377  0.851  1.0
  Si  Si8  1  0.535  0.123  0.899  1.0
  Si  Si9  1  0.465  0.877  0.399  1.0
  Si  Si10  1  0.623  0.965  0.649  1.0
  Si  Si11  1  0.377  0.035  0.149  1.0
  O  O12  1  0.976  0.506  0.472  1.0
  O  O13  1  0.024  0.494  0.972  1.0
  O  O14  1  0.006  0.524  0.222  1.0
  O  O15  1  0.994  0.476  0.722  1.0
  O  O16  1  0.494  0.024  0.028  1.0
  O  O17  1  0.506  0.976  0.528  1.0
  O  O18  1  0.524  0.006  0.778  1.0
  O  O19  1  0.476  0.994  0.278  1.0
  O  O20  1  0.735  0.561  0.587  1.0
  O  O21  1  0.265  0.439  0.087  1.0
  O  O22  1  0.061  0.765  0.337  1.0
  O  O23  1  0.939  0.235  0.837  1.0
  O  O24  1  0.439  0.265  0.913  1.0
  O  O25  1  0.561  0.735  0.413  1.0
  O  O26  1  0.765  0.061  0.663  1.0
  O  O27  1  0.235  0.939  0.163  1.0
  O  O28  1  0.801  0.314  0.624  1.0
  O  O29  1  0.199  0.686  0.124  1.0
  O  O30  1  0.814  0.699  0.374  1.0
  O  O31  1  0.186  0.301  0.874  1.0
  O  O32  1  0.686  0.199  0.876  1.0
  O  O33  1  0.314  0.801  0.376  1.0
  O  O34  1  0.699  0.814  0.626  1.0
  O  O35  1  0.301  0.186  0.126  1.0
[/CIF]
.
The material described by SiO2 is Anatase-like structured and crystallizes in the tetragonal P4_12_12 space group. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent 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 one O(2), one O(3), and two equivalent O(1) 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 distorted bent 120 degrees geometry to two equivalent Si(2) atoms. In the second O site, O(2) is bonded in a 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 120 degrees geometry to one Si(1) and one Si(2) atom. is represented by the CIF file [CIF]
data_SiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.584
_cell_length_b   9.584
_cell_length_c   9.889
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   908.428
_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  0.798  0.202  0.750  1.0
  Si  Si1  1  0.202  0.798  0.250  1.0
  Si  Si2  1  0.702  0.702  0.500  1.0
  Si  Si3  1  0.298  0.298  0.000  1.0
  Si  Si4  1  0.877  0.465  0.601  1.0
  Si  Si5  1  0.123  0.535  0.101  1.0
  Si  Si6  1  0.965  0.623  0.351  1.0
  Si  Si7  1  0.035  0.377  0.851  1.0
  Si  Si8  1  0.535  0.123  0.899  1.0
  Si  Si9  1  0.465  0.877  0.399  1.0
  Si  Si10  1  0.623  0.965  0.649  1.0
  Si  Si11  1  0.377  0.035  0.149  1.0
  O  O12  1  0.976  0.506  0.472  1.0
  O  O13  1  0.024  0.494  0.972  1.0
  O  O14  1  0.006  0.524  0.222  1.0
  O  O15  1  0.994  0.476  0.722  1.0
  O  O16  1  0.494  0.024  0.028  1.0
  O  O17  1  0.506  0.976  0.528  1.0
  O  O18  1  0.524  0.006  0.778  1.0
  O  O19  1  0.476  0.994  0.278  1.0
  O  O20  1  0.735  0.561  0.587  1.0
  O  O21  1  0.265  0.439  0.087  1.0
  O  O22  1  0.061  0.765  0.337  1.0
  O  O23  1  0.939  0.235  0.837  1.0
  O  O24  1  0.439  0.265  0.913  1.0
  O  O25  1  0.561  0.735  0.413  1.0
  O  O26  1  0.765  0.061  0.663  1.0
  O  O27  1  0.235  0.939  0.163  1.0
  O  O28  1  0.801  0.314  0.624  1.0
  O  O29  1  0.199  0.686  0.124  1.0
  O  O30  1  0.814  0.699  0.374  1.0
  O  O31  1  0.186  0.301  0.874  1.0
  O  O32  1  0.686  0.199  0.876  1.0
  O  O33  1  0.314  0.801  0.376  1.0
  O  O34  1  0.699  0.814  0.626  1.0
  O  O35  1  0.301  0.186  0.126  1.0
[/CIF]
.