Appendice G:
selezione dal file .lst della “rinkite anomala” (campione Los 178)
TITL rinkite anomala, raccolta ad Elettra il 4 aprile 2007 (los178) CELL 0.71073 7.473 11.294 18.778 90.00 101.60 90.00 ZERR 0.7 0.002 0.002 0.004 0.00 0.02 0.00 LATT -7 SYMM X,-Y, 0.50000+Z SFAC O SI CA NB CE NA F TI UNIT 56 16 12 4 16 4 16 2 V = 1552.49 F(000) = 2236.0 Mu = 13.90 mm-1 Cell Wt = 4931.72 Rho = 5.275 L.S. 8
EXYZ CE1 CA1 EADP CE1 CA1 EXYZ CE2 CA2 EADP CE2 CA2 EXYZ CE3 CA3 EADP CE3 CA3 EXYZ CE4 CA4 EADP CE4 CA4 EXYZ NA1 CA01 EADP NA1 CA01 EXYZ NA3 CA03 EADP NA3 CA03 ACTA TWIN WGHT 0.1775 197.0544 BASF 0.59296 FVAR 3.64391 0.5000 0.50000 0.5000 0.50000 0.50000 ANIS 18 NA1 6 0.737426 -0.118033 0.478084 10.30000 0.03819 CA01 3 0.737426 -0.118033 0.478084 10.50000 0.03819 NA2 6 -0.014527 -0.120657 -0.021049 11.00000 0.00988 NA3 6 0.988995 0.380231 0.981511 10.20000 0.01755 CA03 3 0.988995 0.380231 0.981511 10.50000 0.01755 CE1 5 0.643986 -0.295020 0.289168 21.00000 0.00955 CA1 3 0.643986 -0.295020 0.289168 -21.00000 0.00955 REM EADP NB1A NB1B NB1C
REM NB1A 4 0.734149 -0.357878 0.971200 10.33333 0.01218 REM NB1B 4 0.739270 -0.381973 0.977319 10.33333 0.01218 REM NB1C 4 0.742114 -0.392703 0.988832 10.33333 0.01218 NB 4 0.738511 -0.377510 0.978946 1.0000 0.01218 CE2 5 0.333114 0.455754 0.167026 31.00000 0.01256 CA2 3 0.333114 0.455754 0.167026 -31.00000 0.01256 CE3 5 0.640018 -0.206686 0.786066 41.00000 0.01170 CA3 3 0.640018 -0.206686 0.786066 -41.00000 0.01170 CE4 5 0.331568 -0.042321 0.170645 10.050000 0.01745 CA4 3 0.331568 -0.042321 0.170645 10.950000 0.01745 SI1 2 0.092847 -0.298418 0.118376 11.00000 0.00895 SI2 2 0.519501 -0.296952 0.117908 11.00000 0.01153 SI3 2 0.885507 -0.045494 0.339843 11.00000 0.00813 SI4 2 0.450645 -0.047213 0.340032 11.00000 0.00820 O1 1 0.397508 -0.341380 0.788523 11.00000 0.00588
O2 1 0.384430 0.077673 0.293466 11.00000 0.00155 O3 1 0.680472 -0.051515 0.362028 11.00000 0.01764 O4 1 0.517740 -0.448284 0.919502 11.00000 0.00934 O5 1 0.077117 -0.410745 0.168276 11.00000 0.00543 O6 1 0.390468 -0.161702 0.288240 11.00000 0.00361 O7 1 0.392625 -0.424937 0.293768 11.00000 0.01235 O8 1 0.297620 -0.296626 0.096174 11.00000 0.01740 O9 1 0.574433 -0.185646 0.159454 11.00000 0.01532 O10 1 0.391442 -0.056266 0.417767 11.00000 0.01628 O11 1 0.073153 -0.181152 0.160980 11.00000 0.00334 O12 1 0.955406 -0.308540 0.038716 11.00000 0.01129 O13 1 0.573605 -0.303701 0.038523 11.00000 0.01592 O14 1 0.585971 -0.407978 0.169580 11.00000 0.01041 F1 7 0.770466 -0.525537 0.041616 11.00000 0.00124 F2 7 0.696225 -0.290673 0.414319 11.00000 0.03096 F3 7 0.703630 -0.237671 0.914790 11.00000 0.01591 F4 7 0.269921 -0.541639 0.040648 11.00000 0.00001 BOND HKLF 4
Covalent radii and connectivity table for rinkite anomala, raccolta ad Elettra il 4 aprile 2007 (los178) O 0.660 SI 1.170 CA 1.970 NB 1.430 CE 1.830 NA 1.860 F 0.640 TI 1.450
Na1 - F4_$7 O3 F2 O8_$7 O4_$4 O13_$7 O10 O12_$6 Si4 Si3 Si2_$7 Si1_$7 Ca01 - F4_$7 O3 F2 O8_$7 O4_$4 O13_$7 O10 O12_$6 Si4 Si3 Si2_$7 Si1_$7
Na2 - O4_$28 F4_$26 F2_$3 O12_$29 F1_$26 F3_$19 Si3_$1 Si1 Ca01_$1 Na1_$1 Nb_$28 Nb_$19 Na3 - F4_$32 O10_$8 O13_$14 F1_$31 F2_$2 F3_$12 Si2_$14 Si4_$8 Ca01_$8 Na1_$8 Nb_$25 Nb_$12 Ca03 - F4_$32 O10_$8 O13_$14 F1_$31 F2_$2 F3_$12 Si2_$14 Si4_$8 Ca01_$8 Na1_$8 Nb_$25 Nb_$12 Ce1 - O2_$11 F2 O7 O6 O1_$4 O14 O9 Si2 Si4 Si3 Ca3_$4 Ce3_$4
Ca1 - O2_$11 F2 O7 O6 O1_$4 O14 O9 O3 Si2 Si4 Si3 Ca3_$4
Nb - O10_$7 O12_$30 O4 F3 O13_$30 F1_$30 Ca03_$20 Na3_$20 Na2_$13 Na2_$10 Ca03_$23 Na3_$23 Ce2 - F4_$25 O11_$12 O14_$25 O5_$25 O9_$26 O1_$24 O7_$25 Si3_$26 Si1_$25 Si2_$25 Ca4_$12 Ce4_$12 Ca2 - F4_$25 O11_$12 O14_$25 O5_$25 O9_$26 O1_$24 O7_$25 O8_$25 Si3_$26 Si1_$25 Si2_$25 Ca4_$12 Ce3 - O1 O6_$7 O7_$7 F3 O2_$2 O5_$7 O11_$7 Si1_$7 Si3_$2 Si4_$2 Ce1_$6 Ca1_$6
Ca3 - O1 O6_$7 O7_$7 F3 O2_$2 O5_$7 O11_$7 Si1_$7 Si3_$2 Si4_$2 Si4_$7 Si3_$6 Ce4 - O5_$12 O14_$26 F1_$26 O11 O9 O6 O2 Si4 Si2 Si1 Ca2_$23 Ce2_$23
Ca4 - O5_$12 O14_$26 F1_$26 O11 O9 O6 O2 Si4 Si2 Si1 Si1_$12 Si2_$26
Si1 - O11 O5 O12_$29 O8 Ca3_$3 Ce3_$3 Ca01_$3 Na1_$3 Na2 Ce2_$20 Ca2_$20 Ca4 Si2 - O9 O14 O13 O8 Ca1 Ce1 Ca01_$3 Na1_$3 Ca03_$22 Na3_$22 Ca2_$20 Ce2_$20 Si3 - O1_$4 O7_$12 O4_$4 O3 Ca01 Na1 Na2_$16 Ce2_$11 Ca2_$11 Ca1 Ce1 Ca3_$24 Si4 - O10 O6 O2 O3 Na1 Ca01 Ce4 Ca4 Ca03_$5 Na3_$5 Ca1 Ce1
O1 - Si3_$6 Ce3 Ca3 Ce1_$6 Ca1_$6 Ce2_$2 Ca2_$2 O2 - Si4 Ca1_$26 Ce1_$26 Ca3_$24 Ce3_$24 Ce4 Ca4 O3 - Si3 Si4 Ca01 Na1 Ca1
O4 - Si3_$6 Nb Na2_$13 Na1_$6 Ca01_$6
O5 - Si1 Ca4_$23 Ce4_$23 Ce2_$20 Ca2_$20 Ce3_$3 Ca3_$3 O6 - Si4 Ca3_$3 Ce3_$3 Ca1 Ce1 Ca4 Ce4
O7 - Si3_$23 Ca3_$3 Ce3_$3 Ce1 Ca1 Ca2_$20 Ce2_$20 O8 - Si2 Si1 Ca01_$3 Na1_$3 Ca2_$20
O9 - Si2 Ca4 Ce4 Ca2_$11 Ce2_$11 Ca1 Ce1 O10 - Si4 Nb_$3 Ca03_$5 Na3_$5 Ca01 Na1
O11 - Si1 Ca2_$23 Ce2_$23 Ca4 Ce4 Ca3_$3 Ce3_$3 O12 - Si1_$9 Nb_$27 Na2_$9 Na1_$4 Ca01_$4
O13 - Si2 Nb_$27 Ca03_$22 Na3_$22 Na1_$3 Ca01_$3 O14 - Si2 Ca4_$11 Ce4_$11 Ca2_$20 Ce2_$20 Ca1 Ce1 F1 - Nb_$27 Ca4_$11 Ce4_$11 Na3_$18 Ca03_$18 Na2_$11 F2 - Ca01 Na1 Ca1 Ce1 Na2_$7 Ca03_$24 Na3_$24
F3 - Nb Ca3 Ce3 Na2_$10 Ca03_$23 Na3_$23
F4 - Ca01_$3 Na1_$3 Ca2_$20 Ce2_$20 Na3_$17 Ca03_$17 Na2_$11
Operators for generating equivalent atoms: $1 x-1, -y, z-1/2 $2 x, -y, z+1/2 $3 x-1/2, -y-1/2, z-1/2 $4 x+1/2, -y-1/2, z-1/2 $5 x-1/2, -y+1/2, z-1/2 $6 x-1/2, -y-1/2, z+1/2 $7 x+1/2, -y-1/2, z+1/2 $8 x+1/2, -y+1/2, z+1/2 $9 x+1, y, z $10 x+1, y, z+1 $11 x+1/2, y-1/2, z $12 x+1/2, y+1/2, z $13 x+1/2, y-1/2, z+1 $14 x+1/2, y+1/2, z+1 $15 x+3/2, y+1/2, z+1 $16 x+1, -y, z+1/2 $17 x-1, y-1, z-1 $18 x, y-1, z-1 $19 x-1, y, z-1 $20 x, y-1, z $21 x-3/2, y-1/2, z-1 $22 x-1/2, y-1/2, z-1 $23 x-1/2, y-1/2, z $24 x, -y, z-1/2 $25 x, y+1, z $26 x-1/2, y+1/2, z $27 x, y, z-1 $28 x-1/2, y+1/2, z-1 $29 x-1, y, z $30 x, y, z+1 $31 x, y+1, z+1 $32 x+1, y+1, z+1
1868 Reflections read, of which 75 rejected
0 =< h =< 10, 0 =< k =< 15, -26 =< l =< 26, Max. 2-theta = 61.02
47 Systematic absence violations
0 Inconsistent equivalents
1793 Unique reflections, of which 0 suppressed
R(int) = 0.0000 R(sigma) = 0.0341 Friedel opposites not merged rinkite anomala, raccolta ad Elettra il 4 aprile 2007 (los178)
ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Na1 0.73481 -0.11937 0.47805 0.30000 0.02576 0.02244 0.00824 0.01054 0.00407 -0.00044 0.01872 0.02444 0.00225 0.00091 0.00057 0.00000 0.00433 0.00369 0.00261 0.00241 0.00239 0.00315 0.00165 Ca01 0.73481 -0.11937 0.47805 0.50000 0.02576 0.02244 0.00824 0.01054 0.00407 -0.00044 0.01872 0.02444 0.00225 0.00091 0.00057 0.00000 0.00433 0.00369 0.00261 0.00241 0.00239 0.00315 0.00165 Na2 -0.01328 -0.11934 -0.02219 1.00000 0.01161 0.00788 0.02153 0.00370 0.00170 -0.00120 0.01390 0.02962 0.00251 0.00104 0.00088 0.00000 0.00482 0.00404 0.00421 0.00331 0.00321 0.00343 0.00189 Na3 0.98792 0.38135 0.98027 0.20000 0.02444 0.00616 0.02746 0.00161 0.00736 -0.00226 0.01905 0.02664 0.00232 0.00086 0.00079 0.00000 0.00473 0.00333 0.00407 0.00290 0.00317 0.00309 0.00178 Ca03 0.98792 0.38135 0.98027 0.50000 0.02444 0.00616 0.02746 0.00161 0.00736 -0.00226 0.01905 0.02664 0.00232 0.00086 0.00079 0.00000 0.00473 0.00333 0.00407 0.00290 0.00317 0.00309 0.00178 Ce1 0.64410 -0.29513 0.28935 0.45899 0.00785 0.01144 0.01544 -0.00089 0.00422 0.00004 0.01131 0.00456 0.00041 0.00019 0.00011 0.02044 0.00117 0.00116 0.00129 0.00086 0.00074 0.00094 0.00080 Ca1 0.64410 -0.29513 0.28935 0.54101 0.00785 0.01144 0.01544 -0.00089 0.00422 0.00004 0.01131 0.00456 0.00041 0.00019 0.00011 0.02044 0.00117 0.00116 0.00129 0.00086 0.00074 0.00094 0.00080 Nb 0.73843 -0.37767 0.97892 0.89269 0.00751 0.04715 0.03483 -0.02584 0.00629 -0.00513 0.02955 0.00892 0.00077 0.00041 0.00027 0.02141 0.00137 0.00200 0.00163 0.00127 0.00094 0.00114 0.00106 Ce2 0.33308 0.45592 0.16716 0.29654 0.01020 0.01123 0.01214 0.00056 0.00103 -0.00079 0.01136 0.00509 0.00040 0.00025 0.00014 0.01545 0.00163 0.00155 0.00154 0.00096 0.00093 0.00106 0.00101 Ca2 0.33308 0.45592 0.16716 0.70346 0.01020 0.01123 0.01214 0.00056 0.00103 -0.00079 0.01136 0.00509 0.00040 0.00025 0.00014 0.01545 0.00163 0.00155 0.00154 0.00096 0.00093 0.00106 0.00101 Ce3 0.63954 -0.20626 0.78621 0.31141 0.00819 0.01161 0.00988 0.00006 0.00185 -0.00091 0.00989 0.00524 0.00047 0.00024 0.00014 0.01883 0.00145 0.00141 0.00140 0.00091 0.00088 0.00107 0.00095 Ca3 0.63954 -0.20626 0.78621 0.68859 0.00819 0.01161 0.00988 0.00006 0.00185 -0.00091 0.00989 0.00524 0.00047 0.00024 0.00014 0.01883 0.00145 0.00141 0.00140 0.00091 0.00088 0.00107 0.00095 Ce4 0.33098 -0.04230 0.17077 0.05000 0.00364 0.00728 0.00065 0.00069 0.00124 0.00212 0.00374 0.00749 0.00057 0.00034 0.00019 0.00000 0.00183 0.00186 0.00158 0.00116 0.00116 0.00134 0.00091 Ca4 0.33098 -0.04230 0.17077 0.95000 0.00364 0.00728 0.00065 0.00069 0.00124 0.00212 0.00374 0.00749 0.00057 0.00034 0.00019 0.00000 0.00183 0.00186 0.00158 0.00116 0.00116 0.00134 0.00091 Si1 0.09652 -0.29835 0.11837 1.00000 0.00494 0.01210 0.02171 -0.00046 0.00280 0.00147 0.01290 0.01790 0.00156 0.00064 0.00050 0.00000 0.00330 0.00320 0.00320 0.00228 0.00228 0.00223 0.00144 Si2 0.51909 -0.29682 0.11766 1.00000 0.01946 0.01948 0.01860 -0.00274 0.00680 -0.00048 0.01876 0.01957 0.00183 0.00072 0.00051 0.00000 0.00439 0.00379 0.00322 0.00261 0.00282 0.00296 0.00170
Si3 0.88928 -0.04627 0.33974 1.00000 0.02256 0.00189 0.00663 0.00346 0.00154 0.00037 0.01055 0.01649 0.00157 0.00054 0.00040 0.00000 0.00414 0.00268 0.00252 0.00186 0.00244 0.00232 0.00152 Si4 0.44831 -0.04697 0.33987 1.00000 0.01587 0.00124 0.00789 -0.00147 -0.00215 -0.00048 0.00897 0.01539 0.00152 0.00053 0.00040 0.00000 0.00368 0.00261 0.00255 0.00184 0.00230 0.00217 0.00143 O1 0.40146 -0.34394 0.78659 1.00000 0.01284 0.04357 0.00360 0.00172 0.00125 0.00000 0.00328 O2 0.38558 0.07652 0.29341 1.00000 0.00336 0.03266 0.00276 0.00138 0.00087 0.00000 0.00251 O3 0.67852 -0.05006 0.36113 1.00000 0.02108 0.04264 0.00348 0.00191 0.00114 0.00000 0.00405 O4 0.51621 -0.44703 0.91884 1.00000 0.01074 0.03673 0.00310 0.00153 0.00093 0.00000 0.00322 O5 0.07769 -0.40951 0.16739 1.00000 0.00669 0.03621 0.00288 0.00153 0.00103 0.00000 0.00283 O6 0.39153 -0.16194 0.28795 1.00000 0.00716 0.03872 0.00327 0.00149 0.00110 0.00000 0.00267 O7 0.39306 -0.42478 0.29338 1.00000 0.01542 0.04322 0.00363 0.00180 0.00120 0.00000 0.00340 O8 0.29593 -0.29900 0.09489 1.00000 0.01998 0.04176 0.00347 0.00179 0.00115 0.00000 0.00385 O9 0.57264 -0.18741 0.15899 1.00000 0.01953 0.04303 0.00349 0.00206 0.00116 0.00000 0.00436 O10 0.39469 -0.05630 0.41647 1.00000 0.01901 0.04224 0.00359 0.00184 0.00109 0.00000 0.00387 O11 0.07254 -0.18248 0.16100 1.00000 0.00741 0.03356 0.00273 0.00162 0.00090 0.00000 0.00306 O12 0.95482 -0.30634 0.03746 1.00000 0.01413 0.03781 0.00312 0.00167 0.00097 0.00000 0.00337 O13 0.57463 -0.30458 0.03716 1.00000 0.01844 0.04098 0.00341 0.00182 0.00109 0.00000 0.00381 O14 0.58787 -0.41121 0.16902 1.00000 0.01399 0.04324 0.00341 0.00182 0.00124 0.00000 0.00338 F1 0.77085 -0.52532 0.04132 1.00000 0.00339 0.02552 0.00208 0.00119 0.00065 0.00000 0.00239 F2 0.69986 -0.29422 0.41249 1.00000 0.03282 0.04695 0.00379 0.00199 0.00129 0.00000 0.00484 F3 0.70616 -0.23908 0.91328 1.00000 0.02180
0.03695 0.00307 0.00167 0.00097 0.00000 0.00350 F4 0.26863 -0.54195 0.04034 1.00000 0.00322 0.02524 0.00205 0.00115 0.00066 0.00000 0.00239
Final Structure Factor Calculation for rinkite anomala, raccolta ad Elettra il 4 aprile 2007 (los178)
Total number of l.s. parameters = 188 Maximum vector length = 511 Memory required = 8035 / 29134
wR2 = 0.3192 before cycle 9 for 1793 data and 2 / 188 parameters
GooF = S = 1.063; Restrained GooF = 1.062 for 2 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.1775 * P )^2 + 197.05 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
R1 = 0.1138 for 1786 Fo > 4sig(Fo) and 0.1147 for all 1793 data wR2 = 0.3192, GooF = S = 1.063, Restrained GooF = 1.062 for all data
Occupancy sum of asymmetric unit = 29.39 for non-hydrogen and 0.00 for hydrogen atoms
Principal mean square atomic displacements U 0.0286 0.0255 0.0021 Na1 0.0286 0.0255 0.0021 Ca01 0.0233 0.0117 0.0066 Na2 0.0282 0.0233 0.0056 Na3 0.0282 0.0233 0.0056 Ca03 0.0158 0.0113 0.0069 Ce1 0.0158 0.0113 0.0069 Ca1 0.0676 0.0145 0.0066 Nb 0.0135 0.0110 0.0096 Ce2 0.0135 0.0110 0.0096 Ca2 0.0119 0.0099 0.0079 Ce3 0.0119 0.0099 0.0079 Ca3 0.0083 0.0027 0.0002 Ce4 0.0083 0.0027 0.0002 Ca4 0.0219 0.0124 0.0044 Si1 0.0229 0.0190 0.0144 Si2 0.0232 0.0085 0.0001 Si3 0.0191 0.0070 0.0009 Si4
Bond lengths and angles
Na1 - Distance Angles F4_$7 2.1523 (0.0167) O3 2.2888 (0.0241) 102.16 (0.75) F2 2.3139 (0.0259) 179.24 (0.96) 78.59 (0.87) O8_$7 2.3385 (0.0241) 81.05 (0.70) 176.66 (0.98) 98.19 (0.84) O4_$4 2.6761 (0.0271) 88.42 (0.67) 60.91 (0.80) 91.84 (0.89) 118.60 (1.06) O13_$7 2.6991 (0.0306) 92.75 (0.77) 118.66 (1.05) 86.76 (0.90) 59.91 (0.82) 60.47 (0.74) O10 2.6689 (0.0314) 90.41 (0.73) 61.17 (0.85) 90.08 (0.97) 120.07 (1.05) 120.31 (0.75) 176.78 (0.85) O12_$6 2.6954 (0.0276) 93.14 (0.70) 119.68 (1.08) 86.59 (0.89) 60.69 (0.78) 178.13 (0.79) 118.37 (0.73) 60.76 (0.76) Si4 3.1226 (0.0170) 102.47 (0.56) 31.82 (0.66) 78.24 (0.73) 148.73 (1.02) 92.64 (0.54) 148.90 (0.74) 30.23 (0.49)
Si3 3.1569 (0.0156) 101.73 (0.53) 31.62 (0.66) 78.83 (0.71) 147.16 (1.04) 30.34 (0.44) 87.26 (0.71) 92.73 (0.59) Si2_$7 3.1690 (0.0188) 79.48 (0.53) 149.21 (1.08) 99.81 (0.74) 30.02 (0.65) 88.59 (0.72) 31.34 (0.49) 149.30 (0.79) Si1_$7 3.1574 (0.0164) 79.51 (0.48) 150.84 (1.09) 99.90 (0.73) 30.23 (0.64) 147.74 (0.79) 90.11 (0.58) 89.84 (0.73) Na1 - F4_$7 O3 F2 O8_$7 O4_$4 O13_$7 O10
Na2 - Distance Angles O4_$28 2.2716 (0.0219) F4_$26 2.3598 (0.0226) 93.99 (0.79) F2_$3 2.4042 (0.0329) 87.71 (0.93) 177.39 (1.05) O12_$29 2.4247 (0.0227) 178.34 (1.04) 87.18 (0.79) 91.07 (0.83) F1_$26 2.4577 (0.0222) 72.98 (0.71) 102.37 (0.75) 80.02 (0.93) 107.92 (0.82) F3_$19 2.5828 (0.0272) 111.66 (0.92) 81.41 (0.82) 96.12 (0.89) 67.34 (0.70) 173.98 (0.86) Si3_$1 3.1609 (0.0164) 28.62 (0.51) 96.94 (0.59) 83.62 (0.75) 150.05 (0.81) 100.16 (0.54) 83.90 (0.64) Si1 3.2950 (0.0168) 152.03 (0.84) 85.08 (0.57) 94.34 (0.74) 29.22 (0.50) 79.90 (0.53) 95.88 (0.58) 177.90 (0.62) Ca01_$1 3.2887 (0.0189) 53.85 (0.66) 40.79 (0.44) 140.51 (0.81) 127.15 (0.83) 94.82 (0.56) 91.09 (0.73) 58.57 (0.35) Na1_$1 3.2887 (0.0189) 53.85 (0.66) 40.79 (0.44) 140.51 (0.81) 127.15 (0.83) 94.82 (0.56) 91.09 (0.73) 58.57 (0.35) Nb_$28 3.3124 (0.0145) 35.57 (0.54) 98.03 (0.53) 84.50 (0.76) 145.41 (0.84) 37.52 (0.36) 147.22 (0.72) 63.54 (0.29) Nb_$19 3.4600 (0.0143) 146.11 (0.85) 83.37 (0.57) 94.12 (0.66) 32.87 (0.51) 140.66 (0.61) 34.47 (0.44) 117.94 (0.54) Na2 - O4_$28 F4_$26 F2_$3 O12_$29 F1_$26 F3_$19 Si3_$1
Na3 - Distance Angles F4_$32 2.3392 (0.0221) O10_$8 2.3429 (0.0242) 94.58 (0.79) O13_$14 2.3859 (0.0243) 88.48 (0.83) 175.79 (1.04) F1_$31 2.4093 (0.0213) 103.46 (0.69) 73.44 (0.75) 108.68 (0.85) F2_$2 2.4739 (0.0330) 176.95 (1.06) 86.21 (0.97) 90.58 (0.85) 79.59 (0.91) F3_$12 2.6300 (0.0259) 80.79 (0.80) 109.93 (0.90) 67.69 (0.76) 174.53 (0.86) 96.16 (0.83) Si2_$14 3.2432 (0.0159) 86.11 (0.55) 153.70 (0.84) 29.32 (0.55) 80.82 (0.52) 94.49 (0.69) 96.16 (0.58) Si4_$8 3.1974 (0.0152) 96.10 (0.54) 27.90 (0.56) 148.86 (0.80) 100.18 (0.54) 83.21 (0.73) 82.63 (0.58) 177.26 (0.50) Ca01_$8 3.2655 (0.0178) 41.15 (0.44) 53.84 (0.72) 128.83 (0.88) 94.71 (0.51) 139.14 (0.79) 90.76 (0.68) 124.78 (0.54) Na1_$8 3.2655 (0.0178) 41.15 (0.44) 53.84 (0.72) 128.83 (0.88) 94.71 (0.51) 139.14 (0.79) 90.76 (0.68) 124.78 (0.54) Nb_$25 3.2962 (0.0135) 98.56 (0.48) 35.92 (0.60) 146.35 (0.85) 37.67 (0.36) 83.81 (0.74) 145.85 (0.66) 117.93 (0.50) Nb_$12 3.4759 (0.0133) 83.29 (0.55) 144.22 (0.82) 33.32 (0.58) 141.89 (0.57) 94.34 (0.63) 34.37 (0.43) 62.03 (0.28) Na3 - F4_$32 O10_$8 O13_$14 F1_$31 F2_$2 F3_$12 Si2_$14
Ce1 - Distance Angles O2_$11 2.3039 (0.0193) F2 2.2658 (0.0240) 89.25 (0.79) O7 2.3929 (0.0253) 103.17 (0.66) 87.42 (0.85) O6 2.4096 (0.0222) 178.69 (0.68) 89.49 (0.82) 76.40 (0.80) O1_$4 2.4917 (0.0243) 78.15 (0.75) 91.95 (0.87) 178.53 (0.81) 102.27 (0.63) O14 2.5726 (0.0225) 72.36 (0.65) 149.62 (0.77) 74.06 (0.73) 108.62 (0.84) 107.06 (0.86) O9 2.6891 (0.0220) 109.00 (0.75) 152.76 (0.77) 106.99 (0.84) 72.30 (0.71) 73.07 (0.77) 57.56 (0.69) Si2 3.1710 (0.0100) 95.66 (0.46) 173.61 (0.84) 87.47 (0.60) 85.57 (0.55) 93.06 (0.57) 30.83 (0.49) 27.54 (0.51) Si4 3.3844 (0.0086) 153.08 (0.51) 73.22 (0.62) 96.43 (0.60) 26.39 (0.50) 82.12 (0.54) 131.66 (0.55) 82.10 (0.52) Si3 3.3845 (0.0089) 97.86 (0.52) 74.50 (0.63) 152.02 (0.57) 82.15 (0.51) 26.57 (0.55) 130.72 (0.55) 82.88 (0.52) Ca3_$4 3.7148 (0.0038) 39.35 (0.45) 92.11 (0.73) 142.50 (0.56) 141.10 (0.49) 38.84 (0.53) 88.60 (0.58) 89.99 (0.57) Ce3_$4 3.7148 (0.0038) 39.35 (0.45) 92.11 (0.73) 142.50 (0.56) 141.10 (0.49) 38.84 (0.53) 88.60 (0.58) 89.99 (0.57) Ce1 - O2_$11 F2 O7 O6 O1_$4 O14 O9
Nb - Distance Angles O10_$7 1.9612 (0.0230) O12_$30 1.9384 (0.0206) 88.16 (0.93) O4 1.9725 (0.0200) 92.35 (0.88) 178.84 (0.90) F3 1.9769 (0.0190) 86.61 (0.83) 90.44 (0.84) 88.55 (0.79)
O13_$30 1.9784 (0.0225) 176.59 (0.98) 92.95 (0.87) 86.48 (0.88) 90.16 (0.86) F1_$30 2.0244 (0.0138) 90.95 (0.75) 91.44 (0.67) 89.60 (0.65) 176.87 (0.74) 92.24 (0.71) Ca03_$20 3.2962 (0.0136) 44.50 (0.65) 86.14 (0.66) 94.95 (0.61) 131.03 (0.65) 138.78 (0.68) 46.67 (0.49) Na3_$20 3.2962 (0.0136) 44.50 (0.65) 86.14 (0.66) 94.95 (0.61) 131.03 (0.65) 138.78 (0.68) 46.67 (0.49) 0.00 (0.19) Na2_$13 3.3124 (0.0147) 95.08 (0.72) 138.94 (0.66) 42.05 (0.57) 130.58 (0.67) 86.19 (0.71) 47.68 (0.50) 68.86 (0.28) Na2_$10 3.4600 (0.0145) 86.13 (0.70) 42.75 (0.61) 136.24 (0.60) 47.69 (0.68) 92.50 (0.70) 134.12 (0.50) 113.15 (0.49) Ca03_$23 3.4759 (0.0133) 135.29 (0.69) 92.02 (0.65) 86.89 (0.61) 48.68 (0.65) 41.48 (0.64) 133.71 (0.46) 178.15 (0.55) Na3_$23 3.4759 (0.0133) 135.29 (0.69) 92.02 (0.65) 86.89 (0.61) 48.68 (0.65) 41.48 (0.64) 133.71 (0.46) 178.15 (0.55)
Nb - O10_$7 O12_$30 O4 F3 O13_$30 F1_$30 Ca03_$20
Ce2 - Distance Angles F4_$25 2.3329 (0.0125) O11_$12 2.3963 (0.0201) 87.73 (0.54) O14_$25 2.4191 (0.0241) 90.50 (0.67) 79.17 (0.76) O5_$25 2.4404 (0.0203) 89.68 (0.60) 176.55 (0.66) 103.13 (0.68) O9_$26 2.5124 (0.0255) 86.90 (0.62) 98.84 (0.71) 176.79 (0.79) 78.75 (0.76) O1_$24 2.5355 (0.0223) 150.64 (0.59) 72.40 (0.67) 106.18 (0.90) 109.13 (0.82) 75.43 (0.74) O7_$25 2.6845 (0.0217) 149.27 (0.58) 112.10 (0.77) 71.62 (0.73) 71.19 (0.69) 111.54 (0.84) 60.09 (0.68) Si3_$26 3.1829 (0.0080) 175.76 (0.51) 95.58 (0.46) 92.74 (0.59) 86.91 (0.49) 89.95 (0.52) 29.98 (0.48) 30.75 (0.47) Si1_$25 3.3189 (0.0093) 73.76 (0.38) 153.33 (0.49) 81.91 (0.56) 26.67 (0.47) 99.14 (0.61) 131.51 (0.56) 79.00 (0.51) Si2_$25 3.3338 (0.0102) 73.67 (0.38) 100.11 (0.54) 27.54 (0.57) 81.31 (0.50) 152.13 (0.58) 130.03 (0.58) 79.67 (0.52) Ca4_$12 3.7078 (0.0054) 91.09 (0.40) 41.24 (0.47) 38.03 (0.53) 141.16 (0.47) 140.07 (0.57) 87.91 (0.62) 89.56 (0.59) Ce4_$12 3.7078 (0.0054) 91.09 (0.40) 41.24 (0.47) 38.03 (0.53) 141.16 (0.47) 140.07 (0.57) 87.91 (0.62) 89.56 (0.59) Ce2 - F4_$25 O11_$12 O14_$25 O5_$25 O9_$26 O1_$24 O7_$25
Ce3 - Distance Angles O1 2.3639 (0.0245) O6_$7 2.3954 (0.0222) 100.45 (0.66) O7_$7 2.3864 (0.0251) 175.69 (0.83) 76.80 (0.81) F3 2.3668 (0.0184) 84.25 (0.76) 83.31 (0.73) 92.10 (0.77) O2_$2 2.4229 (0.0195) 78.41 (0.76) 175.93 (0.66) 104.10 (0.66) 92.68 (0.65) O5_$7 2.5468 (0.0189) 109.64 (0.85) 109.55 (0.78) 74.53 (0.69) 158.12 (0.64) 74.47 (0.58) O11_$7 2.6238 (0.0172) 71.31 (0.70) 73.89 (0.65) 110.72 (0.79) 142.38 (0.62) 109.22 (0.67) 59.51 (0.59) Si1_$7 3.1034 (0.0100) 95.15 (0.59) 86.84 (0.53) 88.04 (0.57) 169.85 (0.58) 97.13 (0.45) 30.49 (0.42) 30.22 (0.42) Si3_$2 3.4458 (0.0092) 155.14 (0.59) 97.59 (0.56) 24.90 (0.58) 81.01 (0.52) 82.39 (0.45) 79.80 (0.44) 130.72 (0.47) Si4_$2 3.4376 (0.0088) 100.89 (0.61) 152.25 (0.56) 80.77 (0.58) 81.39 (0.51) 26.36 (0.43) 79.44 (0.45) 130.20 (0.48) Ce1_$6 3.7148 (0.0038) 41.38 (0.56) 141.79 (0.49) 141.16 (0.57) 89.59 (0.58) 37.08 (0.43) 90.33 (0.50) 90.29 (0.47) Ca1_$6 3.7148 (0.0038) 41.38 (0.56) 141.79 (0.49) 141.16 (0.57) 89.59 (0.58) 37.08 (0.43) 90.33 (0.50) 90.29 (0.47) Ce3 - O1 O6_$7 O7_$7 F3 O2_$2 O5_$7 O11_$7
Ce4 - Distance Angles O5_$12 2.3874 (0.0203) O14_$26 2.3388 (0.0233) 101.76 (0.71) F1_$26 2.3892 (0.0130) 84.88 (0.59) 87.03 (0.69) O11 2.4753 (0.0199) 174.26 (0.66) 79.14 (0.75) 89.52 (0.56) O9 2.4813 (0.0248) 80.37 (0.78) 173.78 (0.81) 87.34 (0.61) 98.16 (0.72) O6 2.5440 (0.0198) 110.65 (0.80) 110.55 (0.86) 152.50 (0.56) 74.03 (0.63) 73.75 (0.69) O2 2.6254 (0.0164) 73.59 (0.59) 70.85 (0.68) 144.65 (0.51) 111.92 (0.66) 115.36 (0.75) 62.84 (0.57) Si4 3.1201 (0.0092) 88.69 (0.51) 94.79 (0.59) 173.55 (0.47) 96.90 (0.43) 91.09 (0.55) 31.36 (0.42) 32.18 (0.37) Si2 3.4347 (0.0107) 98.90 (0.52) 152.61 (0.62) 77.06 (0.39) 78.58 (0.49) 22.13 (0.56) 78.15 (0.48) 133.00 (0.48) Si1 3.4216 (0.0098) 151.26 (0.50) 100.35 (0.61) 78.15 (0.40) 24.68 (0.46) 75.87 (0.59) 77.97 (0.48) 131.65 (0.45) Ca2_$23 3.7078 (0.0054) 141.30 (0.47) 39.59 (0.56) 89.95 (0.39) 39.65 (0.45) 137.77 (0.58) 90.93 (0.55) 89.84 (0.46) Ce2_$23 3.7078 (0.0054) 141.30 (0.47) 39.59 (0.56) 89.95 (0.39) 39.65 (0.45) 137.77 (0.58) 90.93 (0.55) 89.84 (0.46)
Ce4 - O5_$12 O14_$26 F1_$26 O11 O9 O6 O2
Si1 - Distance Angles O11 1.5630 (0.0196) O5 1.5797 (0.0195) 109.52 (1.15) O12_$29 1.6707 (0.0199) 113.20 (1.03) 111.88 (1.07) O8 1.6369 (0.0253) 110.25 (1.12) 110.25 (1.14) 101.51 (1.07) Ca3_$3 3.1034 (0.0100) 57.66 (0.68) 54.88 (0.74) 147.33 (0.80) 111.08 (0.83) Ce3_$3 3.1034 (0.0100) 57.66 (0.68) 54.88 (0.74) 147.33 (0.80) 111.08 (0.83) 0.00 (0.13) Ca01_$3 3.1574 (0.0164) 139.84 (0.82) 109.56 (0.81) 58.61 (0.80) 46.00 (0.84) 150.22 (0.53) 150.22 (0.53) Na1_$3 3.1574 (0.0164) 139.84 (0.82) 109.56 (0.81) 58.61 (0.80) 46.00 (0.84) 150.22 (0.53) 150.22 (0.53) 0.00 (0.52) Na2 3.2950 (0.0168) 82.00 (0.73) 156.55 (0.95) 45.12 (0.74) 83.14 (0.83) 139.59 (0.37) 139.59 (0.37) 65.33 (0.38) Ce2_$20 3.3189 (0.0093) 131.93 (0.76) 43.90 (0.77) 114.26 (0.73) 66.88 (0.76) 78.06 (0.22) 78.06 (0.22) 74.85 (0.32) Ca2_$20 3.3189 (0.0093) 131.93 (0.76) 43.90 (0.77) 114.26 (0.73) 66.88 (0.76) 78.06 (0.22) 78.06 (0.22) 74.85 (0.32) Si1 - O11 O5 O12_$29 O8 Ca3_$3 Ce3_$3 Ca01_$3
Si2 - Distance Angles O9 1.4711 (0.0241) O14 1.6321 (0.0231) 109.46 (1.41) O13 1.6484 (0.0217) 115.88 (1.32) 113.10 (1.23) O8 1.6365 (0.0258) 107.78 (1.40) 109.01 (1.27) 101.00 (1.16) Ce1 3.1710 (0.0100) 57.68 (0.92) 53.89 (0.85) 148.83 (0.92) 110.01 (0.85) Ca01_$3 3.1690 (0.0187) 138.87 (1.07) 109.36 (0.93) 58.40 (0.88) 45.64 (0.83) 148.68 (0.53) Na1_$3 3.1690 (0.0187) 138.87 (1.07) 109.36 (0.93) 58.40 (0.88) 45.64 (0.83) 148.68 (0.53) 0.00 (0.43) Ca03_$22 3.2432 (0.0159) 82.35 (0.96) 157.65 (1.08) 45.13 (0.81) 83.97 (0.84) 139.86 (0.36) 66.31 (0.36) 66.31 (0.36) Na3_$22 3.2432 (0.0159) 82.35 (0.96) 157.65 (1.08) 45.13 (0.81) 83.97 (0.84) 139.86 (0.36) 66.31 (0.36) 66.31 (0.36) Ca2_$20 3.3338 (0.0102) 129.86 (1.06) 43.25 (0.91) 114.02 (0.81) 66.43 (0.78) 77.04 (0.22) 74.49 (0.33) 74.49 (0.33) Ce2_$20 3.3338 (0.0102) 129.86 (1.06) 43.25 (0.91) 114.02 (0.81) 66.43 (0.78) 77.04 (0.22) 74.49 (0.33) 74.49 (0.33) Si2 - O9 O14 O13 O8 Ce1 Ca01_$3 Na1_$3
Si3 - Distance Angles O1_$4 1.6058 (0.0222) O7_$12 1.6283 (0.0224) 108.01 (1.24) O4_$4 1.5954 (0.0187) 116.40 (1.12) 117.82 (1.13) O3 1.7025 (0.0254) 107.34 (1.23) 105.29 (1.28) 100.61 (1.04) Na1 3.1569 (0.0156) 112.66 (0.88) 135.13 (0.94) 57.92 (0.80) 44.81 (0.81) Na2_$16 3.1609 (0.0165) 159.11 (1.08) 85.06 (0.82) 43.00 (0.71) 83.84 (0.81) 62.74 (0.37) Ce2_$11 3.1829 (0.0080) 52.09 (0.81) 57.46 (0.79) 151.68 (0.79) 107.55 (0.79) 147.61 (0.51) 142.37 (0.35) Ca2_$11 3.1829 (0.0080) 52.09 (0.81) 57.46 (0.79) 151.68 (0.79) 107.55 (0.79) 147.61 (0.51) 142.37 (0.35) 0.00 Ce1 3.3845 (0.0088) 43.96 (0.91) 128.09 (0.90) 114.08 (0.70) 64.57 (0.77) 75.28 (0.31) 138.00 (0.39) 76.62 (0.18) Ca3_$24 3.4458 (0.0091) 123.57 (0.92) 38.11 (0.94) 119.78 (0.69) 67.49 (0.78) 100.97 (0.40) 76.79 (0.31) 75.15 (0.18)
Si3 - O1_$4 O7_$12 O4_$4 O3 Na1 Na2_$16 Ce2_$11
Si4 - Distance Angles O10 1.5722 (0.0215) O6 1.6280 (0.0194) 114.25 (1.14) O2 1.6619 (0.0174) 116.08 (1.06) 110.05 (1.03) O3 1.6864 (0.0251) 102.57 (1.15) 104.83 (1.20) 107.96 (1.09) Na1 3.1226 (0.0170) 58.71 (0.94) 109.96 (0.81) 136.88 (0.72) 45.70 (0.79) Ce4 3.1201 (0.0092) 149.42 (0.92) 54.40 (0.72) 57.29 (0.59) 107.81 (0.78) 148.82 (0.50) Ca03_$5 3.1974 (0.0152) 44.22 (0.84) 158.47 (0.92) 84.92 (0.62) 84.03 (0.81) 62.21 (0.35) 142.16 (0.32) Na3_$5 3.1974 (0.0152) 44.22 (0.84) 158.47 (0.92) 84.92 (0.62) 84.03 (0.81) 62.21 (0.35) 142.16 (0.32) 0.00 (0.63) Ce1 3.3844 (0.0086) 113.90 (0.82) 41.14 (0.83) 129.79 (0.68) 64.62 (0.77) 75.72 (0.31) 77.15 (0.18) 137.91 (0.38) Si4 - O10 O6 O2 O3 Na1 Ce4 Ca03_$5
O1 - Distance Angles Si3_$6 1.6058 (0.0222) Ce3 2.3639 (0.0242) 130.28 (1.42) Ce1_$6 2.4917 (0.0242) 109.47 (1.27) 99.79 (0.70) Ca1_$6 2.4917 (0.0242) 109.47 (1.27) 99.79 (0.70) 0.00 (0.12) Ce2_$2 2.5355 (0.0223) 97.93 (0.93) 110.08 (0.93) 108.28 (0.94) 108.28 (0.94) Ca2_$2 2.5355 (0.0223) 97.93 (0.93) 110.08 (0.93) 108.28 (0.94) 108.28 (0.94) 0.00 (0.18) O1 - Si3_$6 Ce3 Ce1_$6 Ca1_$6 Ce2_$2
O2 - Distance Angles Si4 1.6619 (0.0174) Ca1_$26 2.3039 (0.0193) 132.98 (1.04) Ce1_$26 2.3039 (0.0193) 132.98 (1.04) 0.00 (0.13) Ca3_$24 2.4229 (0.0195) 113.29 (0.99) 103.58 (0.60) 103.58 (0.60) Ce3_$24 2.4229 (0.0195) 113.29 (0.99) 103.58 (0.60) 103.58 (0.60) 0.00 (0.18) Ce4 2.6254 (0.0164) 90.53 (0.69) 108.06 (0.71) 108.06 (0.71) 104.21 (0.64) 104.21 (0.64) O2 - Si4 Ca1_$26 Ce1_$26 Ca3_$24 Ce3_$24
O3 - Distance Angles Si3 1.7025 (0.0253) Si4 1.6864 (0.0250) 153.09 (1.38) Na1 2.2888 (0.0241) 103.57 (1.21) 102.48 (1.16) O3 - Si3 Si4 O4 - Distance Angles Si3_$6 1.5954 (0.0187) Nb 1.9725 (0.0197) 145.69 (1.12) Na2_$13 2.2716 (0.0220) 108.39 (1.03) 102.38 (0.86) Na1_$6 2.6761 (0.0271) 91.74 (0.95) 107.01 (0.77) 82.88 (0.78) Ca01_$6 2.6761 (0.0271) 91.74 (0.95) 107.01 (0.77) 82.88 (0.78) 0.00 (0.36) O4 - Si3_$6 Nb Na2_$13 Na1_$6
O5 - Distance Angles Si1 1.5797 (0.0195) Ca4_$23 2.3874 (0.0202) 132.42 (1.16) Ce4_$23 2.3874 (0.0202) 132.42 (1.16) 0.00 (0.22) Ce2_$20 2.4404 (0.0202) 109.42 (1.06) 102.54 (0.65) 102.54 (0.65) Ca2_$20 2.4404 (0.0202) 109.42 (1.06) 102.54 (0.65) 102.54 (0.65) 0.00 (0.16) Ce3_$3 2.5468 (0.0188) 94.63 (0.86) 107.72 (0.75) 107.72 (0.75) 108.48 (0.77) 108.48 (0.77) Ca3_$3 2.5468 (0.0188) 94.63 (0.86) 107.72 (0.75) 107.72 (0.75) 108.48 (0.77) 108.48 (0.77) 0.00 (0.06) O5 - Si1 Ca4_$23 Ce4_$23 Ce2_$20 Ca2_$20 Ce3_$3
O6 - Distance Angles Si4 1.6280 (0.0194) Ca3_$3 2.3954 (0.0222) 127.83 (1.24) Ce3_$3 2.3954 (0.0222) 127.83 (1.24) 0.00 (0.16) Ce1 2.4096 (0.0222) 112.46 (1.19) 102.95 (0.63) 102.95 (0.63) Ce4 2.5440 (0.0198) 94.24 (0.81) 108.40 (0.84) 108.40 (0.84) 110.10 (0.84) O6 - Si4 Ca3_$3 Ce3_$3 Ce1
O7 - Distance Angles Si3_$23 1.6283 (0.0223) Ca3_$3 2.3864 (0.0248) 116.99 (1.36) Ce3_$3 2.3864 (0.0248) 116.99 (1.36) 0.00 (0.15) Ce1 2.3929 (0.0253) 129.09 (1.40) 103.73 (0.77) 103.73 (0.77)
Ca2_$20 2.6845 (0.0217) 91.79 (0.89) 105.77 (0.89) 105.77 (0.89) 105.78 (0.87)
Ce2_$20 2.6845 (0.0217) 91.79 (0.89) 105.77 (0.89) 105.77 (0.89) 105.78 (0.87) 0.00 (0.17) O7 - Si3_$23 Ca3_$3 Ce3_$3 Ce1 Ca2_$20
O8 - Distance Angles Si2 1.6365 (0.0258) Si1 1.6369 (0.0253) 149.84 (1.45) Ca01_$3 2.3385 (0.0241) 104.34 (1.20) 103.76 (1.20) Na1_$3 2.3385 (0.0241) 104.34 (1.20) 103.76 (1.20) 0.00 (0.50) Ca2_$20 3.0706 (0.0204) 84.33 (0.87) 83.76 (0.84) 92.44 (0.68) 92.44 (0.68) O8 - Si2 Si1 Ca01_$3 Na1_$3
O9 - Distance Angles Si2 1.4711 (0.0241) Ce4 2.4813 (0.0248) 118.43 (1.40) Ca2_$11 2.5124 (0.0254) 134.32 (1.50) 97.92 (0.81) Ce2_$11 2.5124 (0.0254) 134.32 (1.50) 97.92 (0.81) 0.00 (0.17) Ce1 2.6891 (0.0220) 94.78 (1.13) 103.45 (0.82) 103.08 (0.81) 103.08 (0.81) O9 - Si2 Ce4 Ca2_$11 Ce2_$11
O10 - Distance Angles Si4 1.5722 (0.0215)
Nb_$3 1.9612 (0.0230) 149.82 (1.41)
Ca03_$5 2.3429 (0.0241) 107.88 (1.19) 99.58 (0.93)
Na3_$5 2.3429 (0.0241) 107.88 (1.19) 99.58 (0.93) 0.00 (0.70)
Na1 2.6689 (0.0314) 91.06 (1.09) 105.61 (0.87) 81.03 (0.85) 81.03 (0.85) O10 - Si4 Nb_$3 Ca03_$5 Na3_$5
O11 - Distance Angles Si1 1.5630 (0.0196) Ca2_$23 2.3963 (0.0200) 137.26 (1.07) Ce2_$23 2.3963 (0.0200) 137.26 (1.07) 0.00 (0.14) Ce4 2.4753 (0.0199) 113.91 (1.04) 99.11 (0.67) 99.11 (0.67) Ca3_$3 2.6238 (0.0172) 92.12 (0.85) 106.19 (0.68) 106.19 (0.68) 103.56 (0.66) Ce3_$3 2.6238 (0.0172) 92.12 (0.85) 106.19 (0.68) 106.19 (0.68) 103.56 (0.66) 0.00 (0.10) O11 - Si1 Ca2_$23 Ce2_$23 Ce4 Ca3_$3
O12 - Distance Angles Si1_$9 1.6707 (0.0199)
Nb_$27 1.9384 (0.0203) 147.36 (1.18)
Na2_$9 2.4247 (0.0227) 105.66 (1.04) 104.38 (0.88)
Na1_$4 2.6954 (0.0275) 89.45 (0.92) 105.34 (0.80) 85.60 (0.78)
Ca01_$4 2.6954 (0.0275) 89.45 (0.92) 105.34 (0.80) 85.60 (0.78) 0.00 (0.46) O12 - Si1_$9 Nb_$27 Na2_$9 Na1_$4
O13 - Distance Angles Si2 1.6484 (0.0217) Nb_$27 1.9784 (0.0225) 145.79 (1.31) Ca03_$22 2.3859 (0.0242) 105.55 (1.14) 105.20 (0.96) Na3_$22 2.3859 (0.0242) 105.55 (1.14) 105.20 (0.96) 0.00 (0.70) Na1_$3 2.6991 (0.0306) 90.26 (1.02) 105.99 (0.87) 86.99 (0.86) 86.99 (0.86) Ca01_$3 2.6991 (0.0306) 90.26 (1.02) 105.99 (0.87) 86.99 (0.86) 86.99 (0.86) 0.00 (0.58) O13 - Si2 Nb_$27 Ca03_$22 Na3_$22 Na1_$3
O14 - Distance Angles Si2 1.6321 (0.0232)
Ca4_$11 2.3388 (0.0233) 131.36 (1.39)
Ce4_$11 2.3388 (0.0233) 131.36 (1.39) 0.00 (0.23)
Ca2_$20 2.4191 (0.0240) 109.21 (1.27) 102.38 (0.78) 102.38 (0.78)
Ce2_$20 2.4191 (0.0240) 109.21 (1.27) 102.38 (0.78) 102.38 (0.78) 0.00 (0.16)
Ce1 2.5726 (0.0225) 95.28 (0.97) 108.72 (0.93) 108.72 (0.93) 108.54 (0.89) 108.54 (0.89) O14 - Si2 Ca4_$11 Ce4_$11 Ca2_$20 Ce2_$20
F1 - Distance Angles Nb_$27 2.0244 (0.0137) Ca4_$11 2.3892 (0.0130) 129.13 (0.64) Ce4_$11 2.3892 (0.0130) 129.13 (0.64) 0.00 (0.18) Na3_$18 2.4093 (0.0213) 95.66 (0.58) 116.24 (0.68) 116.24 (0.68) Ca03_$18 2.4093 (0.0213) 95.66 (0.58) 116.24 (0.68) 116.24 (0.68) 0.00 (0.67) Na2_$11 2.4577 (0.0222) 94.81 (0.58) 115.24 (0.67) 115.24 (0.67) 100.29 (0.71) 100.29 (0.71) F1 - Nb_$27 Ca4_$11 Ce4_$11 Na3_$18 Ca03_$18
F2 - Distance Angles Na1 2.3139 (0.0258) Ce1 2.2658 (0.0240) 121.66 (1.02) Na2_$7 2.4042 (0.0329) 95.20 (1.03) 120.93 (1.24) Ca03_$24 2.4739 (0.0326) 94.15 (1.05) 119.06 (1.18) 99.98 (0.99) Na3_$24 2.4739 (0.0326) 94.15 (1.05) 119.06 (1.18) 99.98 (0.99) 0.00 (0.76) F2 - Na1 Ce1 Na2_$7 Ca03_$24
F3 - Distance Angles Nb 1.9769 (0.0189) Ce3 2.3668 (0.0184) 136.65 (0.93) Na2_$10 2.5828 (0.0274) 97.84 (0.83) 112.17 (0.88) Ca03_$23 2.6300 (0.0259) 96.94 (0.80) 112.10 (0.87) 91.60 (0.75) Na3_$23 2.6300 (0.0259) 96.94 (0.80) 112.10 (0.87) 91.60 (0.75) 0.00 (0.64) F3 - Nb Ce3 Na2_$10 Ca03_$23
F4 - Distance Angles Ca01_$3 2.1523 (0.0166) Na1_$3 2.1523 (0.0166) 0.00 (0.59) Ca2_$20 2.3329 (0.0125) 122.76 (0.65) 122.76 (0.65) Ce2_$20 2.3329 (0.0125) 122.76 (0.65) 122.76 (0.65) 0.00 (0.15) Na3_$17 2.3392 (0.0220) 93.18 (0.68) 93.18 (0.68) 118.00 (0.69) 118.00 (0.69) Ca03_$17 2.3392 (0.0220) 93.18 (0.68) 93.18 (0.68) 118.00 (0.69) 118.00 (0.69) 0.00 (0.81) Na2_$11 2.3598 (0.0226) 93.47 (0.67) 93.47 (0.67) 118.86 (0.73) 118.86 (0.73) 105.36 (0.73) 105.36 (0.73) F4 - Ca01_$3 Na1_$3 Ca2_$20 Ce2_$20 Na3_$17 Ca03_$17
