data_PCOD3001268
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3001268 R =  0.0125
Probable space group: P 6
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   18
_cell_length_a         12.1859
_cell_length_b         12.1859
_cell_length_c         24.3719
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3134.27
_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      0.14474   0.26953   0.66667
Si2      0.73360   0.87468   0.66907
Si3      0.12520   0.86017   0.66906
Si4      0.85512   0.73353   0.67009
Si5      0.26940   0.12395   0.66845
Si6      0.88172   0.14683   0.66991
Si7      0.26915   0.11709   0.78995
Si8     -0.11361   0.15034   0.79193
Si9     -0.15245  -0.26873   0.79257
Si10     -0.26800  -0.12224   0.79086
Si11      0.11832  -0.14761   0.79100
Si12      0.15058   0.26989   0.78890
Si13      0.24206  -0.26245   0.72868
Si14      0.26522   0.50823   0.72645
Si15     -0.50654  -0.24096   0.72879
Si16     -0.23537   0.26868   0.73133
Si17     -0.26680  -0.50664   0.73082
Si18      0.50876   0.23851   0.72758
O1      0.22748   0.21511   0.63848
O2      0.11105   0.21045   0.72794
O3      0.22600   0.42127   0.67223
O4      0.01189   0.22307   0.63561
O5      0.77641   0.78657   0.63707
O6      0.78924   1.01253   0.64120
O7      0.79285   0.89762   0.73017
O8      0.58206   0.80815   0.67498
O9     -0.01142   0.77738   0.64021
O10      0.21261   0.99036   0.63656
O11      0.09663   0.89118   0.73012
O12      0.19444   0.77739   0.67452
O13      0.87992   0.79171   0.73145
O14      0.77368   0.58187   0.67695
O15      0.20817   0.08937   0.72914
O16      0.42101   0.18913   0.67362
O17      0.91588   0.12029   0.73073
O18      0.81633   0.23253   0.67730
O19      0.20999  -0.01586   0.82220
O20      0.23204   0.21455   0.81758
O21      0.42034   0.18420   0.78144
O22     -0.20655   0.01474   0.81988
O23      0.02136   0.22865   0.82235
O24     -0.18458   0.23109   0.78514
O25     -0.23018  -0.21302   0.82405
O26     -0.01742  -0.22698   0.82065
O27     -0.23478  -0.42033   0.78523
O28     -0.41914  -0.18929   0.78294
O29      0.18876  -0.22857   0.78283
O30      0.22976   0.42115   0.78083
O31      0.39476  -0.18927   0.72894
O32      0.19173  -0.41262   0.72738
O33      0.41565   0.60641   0.72754
O34     -0.38826   0.19222   0.72893
O35     -0.18929   0.41797   0.73220
O36     -0.41628  -0.60862   0.72868
#
#_symmetry_space_group_name_H-M  P 6
#_symmetry_Int_Tables_number  168
#
#   Coordination Sequence :
#
# PCOD3001268 SiO2            R =  0.0125  168
#   2
#  12  6
#    4   8  13  18  24  27  28  32  39  48
#    4   8  14  18  18  26  32  38  38  38
#
#_framework_density    5.74
#
