data_PCOD 990003
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD 990003 R =  0.0068
Probable space group: P 4 M M                             
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z    8
_cell_length_a          7.2058
_cell_length_b          7.2058
_cell_length_c         27.1423
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1409.31
_symmetry_space_group_name_H-M   "P 1"
_symmetry_Int_Tables_number  1
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1      0.70137   0.00317   0.90568
Si2      0.28475   0.00096   0.90594
Si3     -0.00971   0.71117   0.90603
Si4     -0.00852   0.29427   0.90577
Si5      0.28654   0.00320   0.78767
Si6     -0.29601   0.00170   0.78721
Si7     -0.00646   0.29395   0.78741
Si8     -0.00816  -0.28818   0.78767
O1      0.49336   0.00232   0.92744
O2      0.80932   0.18581   0.92464
O3      0.69684   0.00222   0.84645
O4      0.80948  -0.17879   0.92506
O5      0.17408   0.18367   0.92362
O6      0.29595   0.00005   0.84681
O7      0.17392  -0.18106   0.92415
O8     -0.00822   0.50251   0.92724
O9     -0.01097   0.70495   0.84688
O10     -0.01084   0.30227   0.84654
O11      0.17830   0.18669   0.77001
O12      0.17356  -0.17728   0.76941
O13      0.49468   0.00213   0.76610
O14     -0.18652   0.18308   0.76809
O15     -0.19107  -0.18225   0.76825
O16     -0.00648   0.50301   0.76639
#
#_symmetry_space_group_name_H-M  P 4 M M                             
#_symmetry_Int_Tables_number   99
#
#   Starting Wyckoff positions:
#
#    1     4e     0.6868   0.0000   0.9073
#    2     4e     0.3154   0.0000   0.7905
#
#   Coordination Sequence :
#
# PCOD 990003 SiO2            R =  0.0068   99
#   1
#   8
#    4   8  13  19  24  29  35  40  45  51
#
#_framework_density    5.68
#
