data_PCOD3004579
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3004579 R =  0.0172
Probable space group: P M M M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   21
_cell_length_a         17.6289
_cell_length_b          7.8863
_cell_length_c         15.9066
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2211.46
_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      0.49592   0.51503   0.49558
Si2      0.41798   0.52992   0.33752
Si3     -0.42339   0.48576   0.34074
Si4     -0.42120   0.52697  -0.34781
Si5      0.41942   0.48577  -0.34525
Si6      0.40708   0.19773   0.26506
Si7     -0.41261  -0.18590   0.26380
Si8     -0.41057   0.19666  -0.26853
Si9      0.41109  -0.18688  -0.26786
Si10     -0.40725  -0.16897  -0.25598
Si11      0.40798   0.17531  -0.25634
Si12      0.40574  -0.16300   0.24931
Si13     -0.41107   0.17642   0.25516
Si14     -0.40839  -0.29512  -0.08699
Si15      0.40868   0.30119  -0.08714
Si16      0.40891  -0.29553   0.08251
Si17     -0.41311   0.30324   0.08410
Si18      0.40493   0.32256   0.08994
Si19     -0.40926  -0.31274   0.08954
Si20     -0.40974   0.31419  -0.09345
Si21      0.40999  -0.30979  -0.09438
O1      0.43959   0.60399   0.42927
O2      0.55281   0.41653   0.43263
O3      0.43867   0.42363   0.56040
O4      0.55562   0.59817   0.56038
O5      0.38003   0.34453   0.32940
O6      0.49792   0.50537   0.28874
O7      0.36703   0.67339   0.29242
O8     -0.37214   0.33832   0.29942
O9     -0.38539   0.66979   0.32926
O10     -0.38505   0.34112  -0.33508
O11     -0.50030   0.50669  -0.29664
O12     -0.36982   0.67207  -0.30463
O13      0.37015   0.33695  -0.30245
O14      0.38125   0.66912  -0.33213
O15      0.38138   0.01080   0.29529
O16      0.37418   0.22280   0.17131
O17      0.49833   0.19926   0.25997
O18     -0.38650  -0.00122   0.29690
O19     -0.37799  -0.21315   0.17093
O20     -0.50373  -0.18563   0.25599
O21     -0.38575   0.00929  -0.29925
O22     -0.37561   0.22202  -0.17555
O23     -0.50148   0.20034  -0.25906
O24      0.38659  -0.00111  -0.30102
O25      0.37659  -0.21073  -0.17452
O26      0.50212  -0.19346  -0.25926
O27     -0.37684  -0.17386  -0.16041
O28      0.37821   0.17774  -0.16040
O29      0.37971  -0.16270   0.15224
O30     -0.38504   0.17841   0.15791
O31     -0.37614  -0.23547   0.00323
O32     -0.49968  -0.28876  -0.08942
O33     -0.38454  -0.48979  -0.10163
O34      0.37416   0.24580   0.00238
O35      0.49979   0.29477  -0.08977
O36      0.38512   0.49499  -0.10496
O37      0.37655  -0.23576  -0.00754
O38      0.49987  -0.30011   0.08415
O39      0.37759  -0.48358   0.10027
O40     -0.37974   0.23958  -0.00518
O41     -0.50413   0.31099   0.08541
O42     -0.38234   0.49293   0.09914
#
#_symmetry_space_group_name_H-M  P M M M
#_symmetry_Int_Tables_number   47
#
#   Coordination Sequence :
#
# PCOD3004579 SiO2            R =  0.0172   47
#   4
#   1  4  8  8
#    4   8  16  24  34  28  34  42  40   0
#    4   8  14  24  27  32  36  39  46   0
#    4   9  14  19  27  33  38  45  48   0
#    4   8  12  17  24  32  40  48  52   0
#
#_framework_density    9.50
#
