data_PCOD3504642 _publ_section_title ; Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail) Si2P3O10 PCOD3504642 R = 0.0116 Probable space group: P 63 ; _chemical_formula_sum "Si2 P3 O10" _cell_formula_units_Z 6 _cell_length_a 13.8549 _cell_length_b 13.8549 _cell_length_c 9.5005 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_volume 1579.37 _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 P1 0.62163 0.05208 0.75218 P2 0.94437 0.57811 0.74145 P3 0.42959 0.37130 0.76212 P4 0.37531 0.95669 0.25521 P5 0.05705 0.42918 0.24753 P6 0.57268 0.63752 0.25962 P7 0.67033 0.11547 0.47180 P8 -0.12536 0.55340 0.46677 P9 -0.55581 -0.67027 0.47277 P10 -0.67358 -0.11002 0.97407 P11 0.12691 -0.54354 0.96742 P12 0.55981 0.67460 0.96644 Si13 -0.11027 0.33580 0.46123 Si14 -0.33721 -0.44253 0.45569 Si15 0.44700 0.12017 0.46302 Si16 0.10873 -0.32721 0.95775 Si17 0.33863 0.44745 0.96468 Si18 -0.44945 -0.11475 0.96681 P19 0.32626 0.79101 0.49099 P20 -0.77789 -0.44368 0.47194 P21 0.45732 -0.31530 0.48579 P22 -0.32776 -0.78042 0.98118 P23 0.78786 0.45500 0.97703 P24 -0.44809 0.33584 0.99940 Si25 -0.41191 -0.37422 0.69509 Si26 0.36955 -0.02807 0.69497 Si27 0.04420 0.42255 0.68550 Si28 0.41204 0.38228 1.20947 Si29 -0.37273 0.03975 1.19172 Si30 -0.03030 -0.40533 1.19187 O1 0.68930 0.07425 0.61485 O2 0.49903 0.00691 0.71002 O3 0.62578 -0.04172 0.83598 O4 0.66181 0.15840 0.84111 O5 0.84236 0.51763 0.83936 O6 0.91397 0.61910 0.60656 O7 0.98927 0.50010 0.70175 O8 1.03986 0.67617 0.82284 O9 0.32710 0.36677 0.83488 O10 0.48586 0.32789 0.86418 O11 0.39259 0.30666 0.62166 O12 0.50891 0.49559 0.72926 O13 0.33511 0.85572 0.35443 O14 0.36993 1.05300 0.33010 O15 0.30426 0.92519 0.11949 O16 0.49850 1.00413 0.21377 O17 -0.04605 0.33337 0.32082 O18 0.16043 0.48214 0.34414 O19 0.08145 0.39021 0.10624 O20 0.02813 0.52098 0.21688 O21 0.52775 0.69784 0.35300 O22 0.61290 0.69411 0.11448 O23 0.48440 0.51295 0.24666 O24 0.67548 0.63945 0.32792 O25 0.55276 0.10186 0.47131 O26 0.76082 0.23962 0.45683 O27 0.68274 0.05281 0.34461 O28 -0.10397 0.45451 0.47401 O29 -0.24979 0.51395 0.44349 O30 -0.05729 0.62923 0.34225 O31 -0.46165 -0.54744 0.46316 O32 -0.50846 -0.74882 0.44740 O33 -0.63868 -0.68784 0.35254 O34 -0.55840 -0.10208 0.97655 O35 -0.76304 -0.23177 0.94294 O36 -0.67757 -0.03745 0.85254 O37 0.10638 -0.44381 0.97153 O38 0.25054 -0.50980 0.95200 O39 0.06179 -0.61593 0.83880 O40 0.46268 0.55296 0.96306 O41 0.51582 0.75677 0.94779 O42 0.63796 0.68998 0.84182 O43 -0.04480 0.31903 0.59159 O44 -0.31443 -0.36809 0.59578 O45 0.36953 0.06881 0.60122 O46 0.05605 -0.30221 1.09562 O47 0.31602 0.37316 1.10491 O48 -0.37421 -0.06126 1.10595 O49 0.43243 0.78121 0.50716 O50 0.30909 0.85292 0.61545 O51 0.22720 0.67046 0.47376 O52 -0.65736 -0.42347 0.47229 O53 -0.83782 -0.50949 0.60615 O54 0.51942 -0.32499 0.61569 O55 -0.43054 -0.76627 1.00705 O56 -0.31303 -0.84632 1.10255 O57 -0.22388 -0.66207 0.97486 O58 0.66948 0.44030 0.98993 O59 0.85558 0.52099 1.10683 O60 -0.51124 0.34239 1.12978 # #_symmetry_space_group_name_H-M P 63 #_symmetry_Int_Tables_number 173 # # Coordination Sequence : # # PCOD3504642 Si2P3O10 R = 0.0116 173 # 4 # 12 6 6 6 # 4 9 19 33 43 68 97 120 163 216 # 4 10 19 30 50 65 93 133 165 200 # 4 9 19 32 47 69 97 128 176 193 # 4 9 20 30 47 66 90 127 173 191 # #_framework_density 18.99 #