data_PCOD1000016 _publ_section_title ; Structure prediction by GRINSP 1.00 - 2004 (A. Le Bail) SiO2 - PCOD1000016 - LTA - R = 0.0033 Probable space group: P M -3 M ; _chemical_formula_sum "Si O2" _cell_length_a 11.9074 _cell_length_b 11.9074 _cell_length_c 11.9074 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_volume 1688.32 _symmetry_space_group_name_H-M "P1" loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Si1 0.50171 0.13106 0.68464 Si2 0.49988 -0.13072 0.68380 Si3 0.49926 0.13137 -0.68215 Si4 0.49655 -0.12917 -0.68250 Si5 0.68116 0.50245 0.12832 Si6 0.68038 0.49973 -0.13064 Si7 -0.68423 0.50084 0.13061 Si8 -0.68355 0.50264 -0.12942 Si9 0.12876 0.68370 0.50099 Si10 -0.13082 0.68193 0.49648 Si11 0.12999 -0.68016 0.50146 Si12 -0.12931 -0.68199 0.49954 Si13 0.12990 0.50226 -0.68075 Si14 -0.13054 0.49882 -0.68444 Si15 0.12746 0.50245 0.68506 Si16 -0.13151 0.50245 0.68127 Si17 0.49807 0.68247 -0.12952 Si18 0.49814 0.68237 0.13042 Si19 0.49711 -0.68151 -0.12861 Si20 0.49700 -0.67999 0.13053 Si21 0.68369 0.13045 0.50109 Si22 0.68196 -0.13069 0.49912 Si23 -0.68238 0.13210 0.50163 Si24 -0.68497 -0.12876 0.50399 O1 0.49689 0.00016 0.71742 O2 0.61465 0.15576 0.61464 O3 0.39482 0.16271 0.60824 O4 0.49853 0.20573 0.79698 O5 0.61080 -0.15697 0.61103 O6 0.38963 -0.16137 0.61180 O7 0.50070 -0.20436 0.79701 O8 0.50113 0.00117 -0.71821 O9 0.60727 0.16006 -0.60628 O10 0.50096 0.20877 -0.79289 O11 0.38630 0.15587 -0.61220 O12 0.60652 -0.15861 -0.60953 O13 0.49537 -0.20566 -0.79394 O14 0.38568 -0.15291 -0.60891 O15 0.71567 0.48387 -0.00109 O16 0.61833 0.62143 0.14323 O17 0.59684 0.40381 0.16682 O18 0.79317 0.49899 0.20412 O19 0.61581 0.61774 -0.14398 O20 0.59899 0.39837 -0.16758 O21 0.79095 0.50081 -0.20816 O22 -0.71570 0.52047 0.00065 O23 -0.59989 0.59851 0.17115 O24 -0.62245 0.38142 0.14505 O25 -0.79579 0.50294 0.20642 O26 -0.60282 0.60274 -0.17116 O27 -0.79677 0.50256 -0.20320 O28 -0.61997 0.38415 -0.14429 O29 -0.00096 0.71585 0.48048 O30 0.14238 0.61965 0.61916 O31 0.16923 0.60328 0.40006 O32 0.20236 0.79683 0.50243 O33 -0.14607 0.61964 0.61566 O34 -0.17004 0.59982 0.39652 O35 -0.20595 0.79406 0.49595 O36 0.00051 -0.71602 0.51555 O37 0.16500 -0.59884 0.60373 O38 0.20646 -0.79133 0.50356 O39 0.14618 -0.61530 0.38392 O40 -0.16699 -0.59995 0.60020 O41 -0.20424 -0.79422 0.50000 O42 -0.14512 -0.61858 0.38118 O43 -0.00009 0.51725 -0.71510 O44 -0.00248 0.48682 0.71869 O45 0.47886 0.71462 0.00051 O46 0.51368 -0.71537 0.00117 O47 0.71755 -0.00029 0.49742 O48 -0.71840 0.00206 0.50827 # # Coordination Sequence : # # PCOD1000016 # 1 # 24 # 4 9 17 28 42 60 81 105 132 162 #