data_PCOD3002224
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3002224 R =  0.0172
Probable space group: P 63 M C
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   24
_cell_length_a         27.7293
_cell_length_b         27.7293
_cell_length_c          5.4254
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3612.79
_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      0.06378   0.23861   0.68814
Si2      0.76489   0.82848   0.67625
Si3      0.16518   0.94046   0.67193
Si4      0.93348   0.76187   0.16289
Si5      0.23525   0.17559   0.17845
Si6      0.83199   0.06397   0.18572
Si7      0.76598   0.93880   0.67457
Si8      0.17375   0.23777   0.68389
Si9      0.06217   0.82998   0.67323
Si10      0.23154   0.06233   0.17925
Si11      0.82643   0.76570   0.16247
Si12      0.93908   0.17094   0.18497
Si13     -0.06192   0.17129   0.68837
Si14     -0.17370  -0.23550   0.66718
Si15      0.23294   0.06357   0.67857
Si16      0.06172  -0.17130   1.17311
Si17      0.17446   0.23919   1.18637
Si18     -0.23568  -0.06166   1.18386
Si19     -0.16734   0.06417   0.67652
Si20      0.23679   0.17648   0.67733
Si21     -0.06614  -0.23873   0.66951
Si22      0.16507  -0.06113   1.17858
Si23     -0.23648  -0.17175   1.17410
Si24      0.06411   0.23968   1.18494
O1      0.10807   0.21699   0.68678
O2      0.00192   0.18513   0.69115
O3      0.07236   0.27448   0.93521
O4      0.07125   0.27321   0.43807
O5      0.78753   0.89451   0.67542
O6      0.81679   0.81738   0.67463
O7      0.72876   0.80244   0.92360
O8      0.72963   0.80190   0.42621
O9      0.09906   0.89712   0.66471
O10      0.17657   1.00342   0.67330
O11      0.18959   0.93008   0.92414
O12      0.19187   0.93036   0.42675
O13      0.89237   0.78744   0.16120
O14      0.92342   0.72721   0.41562
O15      0.99709   0.81200   0.16380
O16      0.92257   0.72498  -0.08255
O17      0.21422   0.10986   0.17543
O18      0.27127   0.20201   0.42592
O19      0.18253   0.18537   0.18482
O20      0.27042   0.20317  -0.07035
O21      0.89875   0.10407   0.18229
O22      0.80838   0.07749   0.43211
O23      0.81787   0.00013   0.19883
O24      0.80731   0.07237  -0.06960
O25      0.73264   0.93255   0.92682
O26      0.81919   1.00060   0.66074
O27      0.72825   0.92837   0.43096
O28      0.20093   0.27263   0.93339
O29      0.18310   0.18484   0.67500
O30      0.20069   0.27379   0.43633
O31      0.07647   0.80780   0.92229
O32     -0.00282   0.81222   0.67689
O33      0.07366   0.80535   0.42463
O34      0.26647   0.06917   0.42752
O35      0.26587   0.06794  -0.06983
O36      0.17600   0.00176   0.18116
O37      0.80041   0.73091   0.41352
O38      0.79943   0.72945  -0.08373
O39      0.81601   0.81800   0.16600
O40      0.92751   0.19484   0.43472
O41      0.92668   0.19544  -0.06174
O42      1.00286   0.18523   0.18111
O43     -0.10077   0.10439   0.68570
O44     -0.10773  -0.21372   0.67056
O45      0.21500   0.11055   0.68077
O46      0.09883  -0.10417   1.18339
O47      0.10879   0.21859   1.18501
O48     -0.21392  -0.10570   1.17946
#
#_symmetry_space_group_name_H-M  P 63 M C
#_symmetry_Int_Tables_number  186
#
#   Coordination Sequence :
#
# PCOD3002224 SiO2            R =  0.0172  186
#   1
#  24
#    4   8  12  16  20  23  24  24   0   0
#
#_framework_density    6.64
#
