Appendice C: selezione dal file .lst della wöhlerite (campione 113.119)
TITL Wohlerite Iles de Los (campione 113.119) CELL 0.71073 10.819 10.270 7.297 90.00 109.12 90.00 ZERR 2.00 0.001 0.001 0.003 0.00 0.01 0.00 LATT -1 SYMM -X, 0.5+Y, -Z SFAC O F SI CA NA ZR NB FE MN UNIT 15 3 4 3 1 1 1 1 1 V = 766.05 F(000) = 406.0 Mu = 2.29 mm-1 Cell Wt = 847.51 Rho = 1.837 OMIT 4 TWIN BASF 0.5 L.S. 10
EADP CA2 FE2 EADP NA5 CA5 EADP NA6 CA6 EADP NB MN WGHT 0.080800 8.73860 EXTI 0.000686 FVAR 0.10604 0.14570 0.68150 0.19979 0.01210 0.12210 0.06891 FVAR 0.68654 0.01716 0.36673 0.91655 0.55120 0.01582 0.13104 FVAR 0.05243 0.19173 0.44000 ANIS 16 CA1 4 0.34605 0.30037 0.55184 11.00000 0.015 NB 7 141.00000 151.00000 161.000 171.00000 0.015 MN 9 141.00000 151.00000 161.0000 -171.00000 0.015 ZR 6 0.34201 0.28972 0.05379 11.00000 0.015 CA2 4 21.00000 31.00000 41.00000 51.00000 0.015 FE2 8 21.00000 31.00000 41.00000 -51.00000 0.015 CA3 4 0.36750 0.91284 0.05383 11.00000 0.015 CA4 4 0.15345 0.68360 0.69983 11.00000 0.015 NA5 5 61.00000 71.00000 81.00000 91.00000 0.015 CA5 4 61.00000 71.00000 81.00000 -91.00000 0.015 NA6 5 101.00000 111.00000 121.00000 131.00000 0.015 CA6 4 101.00000 111.00000 121.00000 -131.00000 0.015 SI1 3 0.07971 0.37343 0.19740 11.00000 0.015 SI2 3 0.07238 0.36493 0.63666 11.00000 0.015 SI3 3 0.43941 0.61333 0.56312 11.00000 0.015 SI4 3 0.43303 0.61260 0.12460 11.00000 0.015 O1 1 0.0095 0.2364 0.1200 11.00000 0.015 O2 1 -0.0197 0.2413 0.6175 11.00000 0.015 O3 1 0.0056 0.5017 0.0851 11.00000 0.015 O4 1 0.0185 0.4994 0.6986 11.00000 0.015 O5 1 0.2322 0.3754 0.2078 11.00000 0.015 O6 1 0.2209 0.3363 0.7744 11.00000 0.015 O7 1 0.4892 0.4720 0.6505 11.00000 0.015 O8 1 0.4573 0.4644 0.0718 11.00000 0.015 O9 1 0.4746 0.2359 0.3195 11.00000 0.015 O10 1 0.4630 0.2165 0.9120 11.00000 0.015 O11 1 0.2865 0.6398 0.5154 11.00000 0.015 O12 1 0.2888 0.6700 0.0234 11.00000 0.015 O13 1 0.2449 0.1173 1.0435 11.00000 0.015
O14 1 0.2236 0.1183 0.4363 11.00000 0.015 F15 2 0.2393 0.8891 0.7435 11.00000 0.015 O16 1 0.2136 0.8927 0.2241 1.00000 0.015 O17 1 0.0867 0.3950 0.4228 11.00000 0.015 O18 1 0.5230 0.1240 0.6400 11.00000 0.015 BOND HKLF 4
Ca1 - O14 O7 O6 O5 O18 O9 O10 O17 Si1 Si2 Si3_$13 Si3
Nb - O16_$8 O14 O13_$1 O4_$10 O3_$9 O1 Ca6_$8 Na6_$8 Ca3_$8 Ca2_$9 Ca5 Na5 Mn - O16_$8 O14 O13_$1 O4_$10 O3_$9 O1 Ca6_$8 Na6_$8 Ca3_$8 Ca2_$9 Na5 Ca5 Zr - O13_$1 O10_$1 O9 O5 O6_$1 O8 Ca1 Ca1_$1 Ca3_$12 Ca5_$1 Na5_$1 Na6_$13 Ca2 - O16 O2_$6 O12 O11 O3 O1_$5 Si1 Si4 Ca5_$6 Na5_$6 Si3 Si2_$6
Fe2 - O16 O2_$6 O12 O11 O3 Ca5_$6 Na5_$6 Ca4 Ca4_$1
Ca3 - F15_$1 O7_$3 O16 O8_$7 O13_$14 O12 O10_$3 Si4 Nb_$2 Mn_$2 Ca5_$14 Na5_$14 Ca4 - F15 O11 O12_$4 O2_$6 O4 O1_$6 Si2 Si2_$6 Si1_$6 Ca5_$6 Na5_$6 Si3
Na5 - F15_$8 O2 O14 O13 O3_$10 O17_$10 O4_$10 O6 Si2 Si1_$10 Si2_$10 Fe2_$10 Ca5 - F15_$8 O2 O14 O13 O3_$10 O17_$10 O4_$10 O6 Si2 Si1_$10 Si2_$10 Fe2_$10 Na6 - F15 O16 O9_$3 O7_$3 O14_$2 O18_$2 O8_$3 O11 Si3 Si3_$3 Nb_$2 Mn_$2 Ca6 - F15 O16 O9_$3 O7_$3 O14_$2 O18_$2 O8_$3 O11 Si3 Si3_$3 Nb_$2 Mn_$2 Si1 - O1 O3 O5 O17 Ca2 Ca1 Ca5_$6 Na5_$6 Ca4_$10
Si2 - O2 O6 O4 O17 Ca5 Na5 Ca1 Ca5_$6 Na5_$6 Ca4 Ca4_$10 Ca2_$10
Si3 - O11 O7 O9_$3 O18_$3 Na6 Ca6 Ca6_$13 Na6_$13 Ca1_$3 Ca1 Ca2 Ca3_$13 Si4 - O12 O8 O18_$3 O10_$3 Ca3 Ca6_$13 Na6_$13 Ca1_$3 Ca2 Ca3_$12 Ca4_$1 O1 - Si1 Nb Mn Ca2_$9 Ca4_$10
O2 - Si2 Fe2_$10 Ca2_$10 Ca5 Na5 Ca4_$10 O3 - Si1 Mn_$5 Nb_$5 Fe2 Ca2 Ca5_$6 Na5_$6 O4 - Si2 Mn_$6 Nb_$6 Ca4 Ca5_$6 Na5_$6 O5 - Si1 Zr Ca1
O6 - Si2 Zr_$4 Ca1 Na5 Ca5
O7 - Si3 Ca3_$13 Ca1 Ca6_$13 Na6_$13 O8 - Si4 Zr Ca3_$12 Ca6_$13 Na6_$13 O9 - Si3_$13 Zr Ca6_$13 Na6_$13 Ca1 O10 - Si4_$13 Zr_$4 Ca1 Ca3_$13 O11 - Si3 Ca4 Ca2 Fe2 Na6 Ca6 O12 - Si4 Ca2 Fe2 Ca4_$1 Ca3
O13 - Mn_$4 Nb_$4 Zr_$4 Ca3_$11 Na5 Ca5 O14 - Mn Nb Ca1 Ca5 Na5 Ca6_$8 Na6_$8 F15 - Ca5_$2 Na5_$2 Ca3_$4 Na6 Ca6 Ca4 O16 - Mn_$2 Nb_$2 Ca2 Fe2 Ca3 Ca6 Na6 O17 - Si1 Si2 Ca5_$6 Na5_$6 Ca1
O18 - Si4_$13 Si3_$13 Ca1 Ca6_$8 Na6_$8
Operators for generating equivalent atoms: $1 x, y, z-1 $2 x, y+1, z $3 -x+1, y+1/2, -z+1 $4 x, y, z+1 $5 -x, y+1/2, -z $6 -x, y+1/2, -z+1 $7 -x+1, y+1/2, -z $8 x, y-1, z $9 -x, y-1/2, -z $10 -x, y-1/2, -z+1
$11 x, y-1, z+1 $12 -x+1, y-1/2, -z $13 -x+1, y-1/2, -z+1 $14 x, y+1, z-1
Floating origin restraints generated
1851 Reflections read, of which 7 rejected
-12 =< h =< 1, -12 =< k =< 1, -8 =< l =< 8, Max. 2-theta = 49.96
0 Systematic absence violations
1584 Unique reflections, of which 30 suppressed
R(int) = 0.0405 R(sigma) = 0.0194 Friedel opposites not merged
Wohlerite Iles de Los (campione 113.119)
ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Ca1 0.34568 0.29831 0.55131 1.00000 0.01178 0.01260 0.01359 -0.00103 0.00530 -0.00287 0.01238 0.00439 0.00019 0.00029 0.00026 0.00000 0.00090 0.00129 0.00083 0.00084 0.00070 0.00088 0.00050 Nb 0.12611 0.05455 0.18601 0.27525 0.01725 0.00911 0.01301 -0.00191 0.00985 -0.00454 0.01193 0.00286 0.00014 0.00017 0.00017 0.01387 0.00075 0.00084 0.00070 0.00049 0.00049 0.00055 0.00051 Mn 0.12611 0.05455 0.18601 0.72475 0.01725 0.00911 0.01301 -0.00191 0.00985 -0.00454 0.01193 0.00286 0.00014 0.00017 0.00017 0.01387 0.00075 0.00084 0.00070 0.00049 0.00049 0.00055 0.00051 Zr 0.34320 0.28842 0.05320 1.00000 0.00740 0.01444 0.00939 -0.00003 0.00368 0.00136 0.01018 0.00182 0.00008 0.00010 0.00012 0.00000 0.00046 0.00055 0.00042 0.00041 0.00032 0.00042 0.00029 Ca2 0.14498 0.68493 0.19891 0.67440 0.00773 0.01286 0.00945 -0.00081 0.00407 -0.00097 0.00971 0.00337 0.00016 0.00020 0.00021 0.02263 0.00090 0.00110 0.00086 0.00071 0.00064 0.00074 0.00060 Fe2 0.14498 0.68493 0.19891 0.32560 0.00773 0.01286 0.00945 -0.00081 0.00407 -0.00097 0.00971 0.00337 0.00016 0.00020 0.00021 0.02263 0.00090 0.00110 0.00086 0.00071 0.00064 0.00074 0.00060 Ca3 0.36876 0.91187 0.05525 1.00000 0.00765 0.01481 0.01145 0.00037 0.00264 0.00101 0.01142 0.00389 0.00019 0.00022 0.00027 0.00000 0.00084 0.00121 0.00088 0.00081 0.00068 0.00086 0.00048 Ca4 0.15246 0.68263 0.69957 1.00000 0.00752 0.01355 0.01027 -0.00012 0.00328 -0.00111 0.01036 0.00378 0.00017 0.00022 0.00024 0.00000 0.00089 0.00117 0.00085 0.00081 0.00071 0.00085 0.00046 Na5 0.12068 0.06893 0.68817 0.78744 0.01513 0.01691 0.02393 0.00570 0.00846 0.00572 0.01815 0.00767 0.00035 0.00045 0.00048 0.02463 0.00196 0.00268 0.00207 0.00146 0.00137 0.00151 0.00148 Ca5 0.12068 0.06893 0.68817 0.21256 0.01513 0.01691 0.02393 0.00570 0.00846 0.00572 0.01815 0.00767 0.00035 0.00045 0.00048 0.02463 0.00196 0.00268 0.00207 0.00146 0.00137 0.00151 0.00148 Na6 0.36655 0.91686 0.55023 0.89986 0.01801 0.01870 0.01774 0.00323 0.00909 0.00540 0.01736 0.00809 0.00037 0.00050 0.00051 0.02413 0.00219 0.00266 0.00212 0.00159 0.00146 0.00176 0.00157 Ca6 0.36655 0.91686 0.55023 0.10014 0.01801 0.01870 0.01774 0.00323 0.00909 0.00540 0.01736
0.00809 0.00037 0.00050 0.00051 0.02413 0.00219 0.00266 0.00212 0.00159 0.00146 0.00176 0.00157 Si1 0.08100 0.37261 0.19707 1.00000 0.00689 0.01080 0.00774 0.00040 0.00246 0.00106 0.00846 0.00508 0.00023 0.00030 0.00035 0.00000 0.00108 0.00143 0.00104 0.00112 0.00088 0.00110 0.00057 Si2 0.07283 0.36502 0.63642 1.00000 0.00621 0.01037 0.00891 0.00041 0.00276 0.00018 0.00843 0.00506 0.00023 0.00030 0.00035 0.00000 0.00104 0.00146 0.00106 0.00113 0.00087 0.00105 0.00058 Si3 0.43759 0.61255 0.56212 1.00000 0.00561 0.00898 0.00793 -0.00056 0.00403 0.00051 0.00706 0.00496 0.00023 0.00030 0.00033 0.00000 0.00106 0.00135 0.00107 0.00107 0.00085 0.00106 0.00054 Si4 0.43168 0.61269 0.12466 1.00000 0.00684 0.00767 0.00975 0.00128 0.00365 0.00179 0.00786 0.00506 0.00023 0.00029 0.00035 0.00000 0.00109 0.00136 0.00112 0.00115 0.00089 0.00104 0.00055 O1 0.00721 0.23859 0.11582 1.00000 0.01392 0.01294 0.00062 0.00072 0.00088 0.00000 0.00141 O2 -0.01830 0.24018 0.61998 1.00000 0.01379 0.01298 0.00061 0.00071 0.00088 0.00000 0.00139 O3 0.00948 0.50291 0.09313 1.00000 0.01977 0.01417 0.00065 0.00080 0.00096 0.00000 0.00156 O4 0.01807 0.49933 0.69006 1.00000 0.01870 0.01370 0.00063 0.00081 0.00093 0.00000 0.00148 O5 0.23290 0.37051 0.20471 1.00000 0.01538 0.01291 0.00060 0.00072 0.00090 0.00000 0.00136 O6 0.22012 0.33458 0.77640 1.00000 0.01607 0.01345 0.00062 0.00076 0.00090 0.00000 0.00143 O7 0.48746 0.47062 0.64882 1.00000 0.01294 0.01295 0.00061 0.00071 0.00089 0.00000 0.00141 O8 0.45946 0.46327 0.07575 1.00000 0.01538 0.01346 0.00062 0.00075 0.00093 0.00000 0.00146 O9 0.47461 0.23539 0.31750 1.00000 0.01229 0.01251 0.00058 0.00069 0.00087 0.00000 0.00135 O10 0.46745 0.21813 0.91405 1.00000 0.01318 0.01227 0.00057 0.00070 0.00084 0.00000 0.00131 O11 0.28457 0.63845 0.51457 1.00000 0.01716 0.01414 0.00067 0.00076 0.00095 0.00000 0.00152 O12 0.28580 0.66819 0.02492 1.00000 0.01369 0.01327 0.00062 0.00071 0.00091 0.00000 0.00141 O13 0.24823 0.11458 1.03704 1.00000 0.01844 0.01337 0.00062 0.00076 0.00092 0.00000 0.00145 O14 0.22832 0.11449 0.44898 1.00000 0.01515 0.01256 0.00058 0.00072 0.00086 0.00000 0.00137
F15 0.23832 0.88771 0.74322 1.00000 0.01415 0.01057 0.00050 0.00059 0.00071 0.00000 0.00116 O16 0.21924 0.88946 0.22575 1.00000 0.01813 0.01352 0.00065 0.00078 0.00092 0.02559 0.00230 O17 0.09182 0.38812 0.42475 1.00000 0.02616 0.01424 0.00067 0.00080 0.00101 0.00000 0.00169 O18 0.52475 0.12404 0.63926 1.00000 0.01925 0.01353 0.00064 0.00075 0.00092 0.00000 0.00150
Final Structure Factor Calculation for Wohlerite Iles de Los (campione 113.119)
Total number of l.s. parameters = 188 Maximum vector length = 511 Memory required = 6992 / 30156
wR2 = 0.1027 before cycle 11 for 1584 data and 2 / 188 parameters
GooF = S = 0.824; Restrained GooF = 0.823 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0808 * P )^2 + 8.74 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
R1 = 0.0364 for 1554 Fo > 4sig(Fo) and 0.0374 for all 1584 data wR2 = 0.1027, GooF = S = 0.824, Restrained GooF = 0.823 for all data
Occupancy sum of asymmetric unit = 30.00 for non-hydrogen and 0.00 for hydrogen atoms
Principal mean square atomic displacements U 0.0155 0.0126 0.0090 Ca1 0.0209 0.0088 0.0061 Nb 0.0209 0.0088 0.0061 Mn 0.0147 0.0095 0.0063 Zr 0.0132 0.0095 0.0064 Ca2 0.0132 0.0095 0.0064 Fe2 0.0150 0.0118 0.0075 Ca3 0.0138 0.0103 0.0071 Ca4 0.0276 0.0166 0.0102 Na5 0.0276 0.0166 0.0102 Ca5 0.0250 0.0150 0.0121 Na6 0.0250 0.0150 0.0121 Ca6 0.0111 0.0077 0.0066 Si1 0.0105 0.0088 0.0060 Si2 0.0092 0.0084 0.0036 Si3 0.0106 0.0077 0.0053 Si4
Bond lengths and angles
Ca1 - Distance Angles O14 2.2611 (0.0078)
O7 2.2969 (0.0077) 172.46 (0.27)
O6 2.4787 (0.0062) 88.51 (0.24) 97.72 (0.25)
O18 2.5601 (0.0077) 78.23 (0.26) 95.00 (0.24) 118.23 (0.24) 122.18 (0.22) O9 2.6140 (0.0063) 86.56 (0.24) 87.00 (0.22) 174.33 (0.30) 66.80 (0.20) 57.93 (0.21) O10 2.6712 (0.0064) 96.38 (0.25) 82.41 (0.22) 65.74 (0.21) 178.73 (0.25) 56.56 (0.21) 112.03 (0.22) O17 2.7541 (0.0074) 77.20 (0.24) 109.71 (0.28) 57.93 (0.22) 57.71 (0.21) 155.21 (0.28) 123.41 (0.21) 123.33 (0.21) Si1 3.2580 (0.0031) 71.40 (0.18) 112.93 (0.22) 87.74 (0.17) 29.35 (0.15) 139.37 (0.20) 93.34 (0.15) 151.45 (0.15) Si2 3.2818 (0.0032) 78.12 (0.18) 109.35 (0.20) 28.48 (0.16) 87.64 (0.15) 138.79 (0.19) 151.70 (0.16) 93.39 (0.15) Si3_$13 3.3308 (0.0037) 78.73 (0.19) 93.74 (0.17) 146.51 (0.22) 93.88 (0.16) 28.99 (0.15) 29.15 (0.15) 84.88 (0.16) Si3 3.3702 (0.0048) 159.50 (0.19) 24.91 (0.17) 93.56 (0.21) 77.58 (0.19) 118.06 (0.18) 92.04 (0.18) 103.06 (0.18) Ca1 - O14 O7 O6 O5 O18 O9 O10
Nb - Distance Angles O16_$8 1.9449 (0.0081) O14 1.9733 (0.0063) 91.66 (0.28) O13_$1 2.0610 (0.0069) 87.08 (0.28) 99.66 (0.27) O4_$10 2.1206 (0.0068) 96.94 (0.30) 85.69 (0.26) 173.24 (0.26) O3_$9 2.1505 (0.0070) 94.91 (0.29) 171.54 (0.27) 86.01 (0.26) 88.23 (0.26) O1 2.2490 (0.0075) 175.11 (0.26) 93.20 (0.28) 92.65 (0.28) 82.88 (0.27) 80.19 (0.27) Ca6_$8 3.3617 (0.0039) 44.48 (0.21) 47.19 (0.23) 94.54 (0.19) 92.13 (0.20) 139.13 (0.24) 140.38 (0.19) Na6_$8 3.3617 (0.0039) 44.48 (0.21) 47.19 (0.23) 94.54 (0.19) 92.13 (0.20) 139.13 (0.24) 140.38 (0.19) 0.00 (0.19) Ca3_$8 3.4044 (0.0021) 42.03 (0.20) 99.72 (0.19) 45.14 (0.22) 138.32 (0.23) 88.73 (0.19) 137.22 (0.17) 64.69 (0.07) Ca2_$9 3.5899 (0.0021) 133.82 (0.21) 134.30 (0.22) 88.65 (0.19) 84.65 (0.19) 38.91 (0.22) 41.29 (0.17) 176.18 (0.09) Ca5 3.6869 (0.0036) 93.60 (0.21) 37.56 (0.19) 137.21 (0.20) 48.20 (0.19) 136.32 (0.19) 89.91 (0.17) 59.42 (0.08) Na5 3.6869 (0.0036) 93.60 (0.21) 37.56 (0.19) 137.21 (0.20) 48.20 (0.19) 136.32 (0.19) 89.91 (0.17) 59.42 (0.08) Nb - O16_$8 O14 O13_$1 O4_$10 O3_$9 O1 Ca6_$8
Mn - Distance Angles O16_$8 1.9449 (0.0081) O14 1.9733 (0.0063) 91.66 (0.28) O13_$1 2.0610 (0.0069) 87.08 (0.28) 99.66 (0.27) O4_$10 2.1206 (0.0068) 96.94 (0.30) 85.69 (0.26) 173.24 (0.26) O3_$9 2.1505 (0.0070) 94.91 (0.29) 171.54 (0.27) 86.01 (0.26) 88.23 (0.26) O1 2.2490 (0.0075) 175.11 (0.26) 93.20 (0.28) 92.65 (0.28) 82.88 (0.27) 80.19 (0.27) Ca6_$8 3.3617 (0.0039) 44.48 (0.21) 47.19 (0.23) 94.54 (0.19) 92.13 (0.20) 139.13 (0.24) 140.38 (0.19) Na6_$8 3.3617 (0.0039) 44.48 (0.21) 47.19 (0.23) 94.54 (0.19) 92.13 (0.20) 139.13 (0.24) 140.38 (0.19) 0.00 (0.19) Ca3_$8 3.4044 (0.0021) 42.03 (0.20) 99.72 (0.19) 45.14 (0.22) 138.32 (0.23) 88.73 (0.19) 137.22 (0.17) 64.69 (0.07) Ca2_$9 3.5899 (0.0021) 133.82 (0.21) 134.30 (0.22) 88.65 (0.19) 84.65 (0.19) 38.91 (0.22) 41.29 (0.17) 176.18 (0.09) Na5 3.6869 (0.0036) 93.60 (0.21) 37.56 (0.19) 137.21 (0.20) 48.20 (0.19) 136.32 (0.19) 89.91 (0.17) 59.42 (0.08) Ca5 3.6869 (0.0036) 93.60 (0.21) 37.56 (0.19) 137.21 (0.20) 48.20 (0.19) 136.32 (0.19) 89.91 (0.17) 59.42 (0.08) Mn - O16_$8 O14 O13_$1 O4_$10 O3_$9 O1 Ca6_$8
Zr - Distance Angles O13_$1 2.0440 (0.0076) O10_$1 2.0623 (0.0062) 93.57 (0.29) O9 2.0594 (0.0061) 90.16 (0.27) 90.41 (0.24) O5 2.0547 (0.0064) 91.14 (0.27) 174.67 (0.27) 87.08 (0.24) O6_$1 2.0774 (0.0065) 89.61 (0.27) 85.11 (0.24) 175.50 (0.26) 97.42 (0.26) O8 2.1676 (0.0074) 175.06 (0.28) 82.63 (0.25) 86.71 (0.26) 92.53 (0.27) 93.21 (0.27) Ca1 3.6274 (0.0025) 85.46 (0.19) 135.32 (0.17) 44.99 (0.17) 42.63 (0.18) 139.45 (0.18) 95.00 (0.17) Ca1_$1 3.6726 (0.0025) 97.72 (0.19) 45.56 (0.17) 135.47 (0.17) 136.09 (0.19) 40.17 (0.17) 81.90 (0.18) 176.71 (0.10) Ca3_$12 3.6825 (0.0022) 137.15 (0.20) 44.01 (0.20) 85.36 (0.18) 130.99 (0.20) 91.75 (0.18) 38.76 (0.18) 118.47 (0.05) Ca5_$1 3.7109 (0.0042) 39.86 (0.19) 78.95 (0.18) 126.74 (0.21) 106.31 (0.19) 51.85 (0.23) 141.41 (0.18) 121.76 (0.08) Na5_$1 3.7109 (0.0042) 39.86 (0.19) 78.95 (0.18) 126.74 (0.21) 106.31 (0.19) 51.85 (0.23) 141.41 (0.18) 121.76 (0.08) Na6_$13 3.7446 (0.0041) 129.11 (0.20) 89.25 (0.18) 38.97 (0.21) 85.84 (0.19) 141.19 (0.22) 47.98 (0.19) 59.12 (0.07)
Zr - O13_$1 O10_$1 O9 O5 O6_$1 O8 Ca1
Ca2 - Distance Angles O16 2.2345 (0.0081) O2_$6 2.2657 (0.0064) 88.98 (0.27) O12 2.2868 (0.0063) 80.42 (0.26) 169.40 (0.29) O11 2.3527 (0.0067) 90.45 (0.26) 78.27 (0.24) 101.40 (0.24) O3 2.3447 (0.0081) 161.15 (0.26) 87.66 (0.25) 102.46 (0.26) 106.99 (0.28) O1_$5 2.4108 (0.0065) 88.99 (0.25) 98.25 (0.23) 81.93 (0.22) 176.49 (0.24) 73.16 (0.25) Si1 3.2804 (0.0040) 171.43 (0.19) 94.59 (0.20) 95.87 (0.20) 82.68 (0.21) 27.23 (0.18) 98.18 (0.19) Si4 3.4008 (0.0028) 84.18 (0.19) 154.84 (0.18) 24.06 (0.17) 77.60 (0.17) 106.15 (0.20) 105.79 (0.16) 89.33 (0.09) Ca5_$6 3.4512 (0.0039) 127.39 (0.21) 40.27 (0.19) 149.88 (0.21) 90.80 (0.19) 47.44 (0.18) 86.79 (0.17) 58.15 (0.09) Na5_$6 3.4512 (0.0039) 127.39 (0.21) 40.27 (0.19) 149.88 (0.21) 90.80 (0.19) 47.44 (0.18) 86.79 (0.17) 58.15 (0.09) Si3 3.4788 (0.0031) 85.57 (0.19) 100.52 (0.17) 78.55 (0.17) 22.88 (0.17) 113.28 (0.21) 160.35 (0.16) 86.12 (0.09) Si2_$6 3.5033 (0.0031) 74.73 (0.19) 20.66 (0.18) 151.09 (0.21) 93.41 (0.18) 96.64 (0.18) 83.10 (0.17) 110.66 (0.08) Ca2 - O16 O2_$6 O12 O11 O3 O1_$5 Si1
Fe2 - Distance Angles O16 2.2345 (0.0081) O2_$6 2.2657 (0.0064) 88.98 (0.27) O12 2.2868 (0.0063) 80.42 (0.26) 169.40 (0.29) O11 2.3527 (0.0067) 90.45 (0.26) 78.27 (0.24) 101.40 (0.24) O3 2.3447 (0.0081) 161.15 (0.26) 87.66 (0.25) 102.46 (0.26) 106.99 (0.28) Ca5_$6 3.4512 (0.0039) 127.39 (0.21) 40.27 (0.19) 149.88 (0.21) 90.80 (0.19) 47.44 (0.18) Na5_$6 3.4512 (0.0039) 127.39 (0.21) 40.27 (0.19) 149.88 (0.21) 90.80 (0.19) 47.44 (0.18) 0.00 (0.15) Ca4 3.6277 (0.0026) 91.66 (0.18) 39.87 (0.17) 139.42 (0.16) 38.49 (0.16) 97.56 (0.17) 60.19 (0.07) 60.19 (0.07) Ca4_$1 3.6710 (0.0026) 88.22 (0.18) 142.63 (0.18) 38.11 (0.16) 139.00 (0.18) 83.27 (0.17) 121.71 (0.08) 121.71 (0.08)
Fe2 - O16 O2_$6 O12 O11 O3 Ca5_$6 Na5_$6
Ca3 - Distance Angles F15_$1 2.2655 (0.0055) O7_$3 2.2905 (0.0066) 169.58 (0.27) O16 2.3529 (0.0070) 102.18 (0.23) 84.23 (0.23) O8_$7 2.4105 (0.0066) 86.15 (0.21) 86.70 (0.23) 169.75 (0.27) O13_$14 2.4369 (0.0079) 83.84 (0.22) 90.71 (0.24) 70.37 (0.24) 105.05 (0.27) O12 2.6434 (0.0076) 74.31 (0.22) 115.81 (0.24) 71.23 (0.25) 117.32 (0.24) 130.04 (0.22) O10_$3 2.6247 (0.0072) 100.58 (0.21) 83.58 (0.22) 116.27 (0.25) 67.24 (0.22) 170.58 (0.25) 59.38 (0.21) Si4 3.1519 (0.0039) 94.90 (0.18) 93.50 (0.20) 88.24 (0.21) 97.08 (0.20) 157.68 (0.19) 30.69 (0.15) 31.03 (0.15) Nb_$2 3.4044 (0.0021) 92.59 (0.15) 88.30 (0.17) 33.60 (0.20) 141.48 (0.20) 36.83 (0.17) 99.16 (0.15) 149.70 (0.16) Mn_$2 3.4044 (0.0021) 92.59 (0.15) 88.30 (0.17) 33.60 (0.20) 141.48 (0.20) 36.83 (0.17) 99.16 (0.15) 149.70 (0.16) Ca5_$14 3.5029 (0.0038) 38.08 (0.17) 135.50 (0.20) 87.83 (0.18) 95.34 (0.18) 45.78 (0.17) 102.58 (0.16) 137.83 (0.15) Na5_$14 3.5029 (0.0038) 38.08 (0.17) 135.50 (0.20) 87.83 (0.18) 95.34 (0.18) 45.78 (0.17) 102.58 (0.16) 137.83 (0.15)
Ca3 - F15_$1 O7_$3 O16 O8_$7 O13_$14 O12 O10_$3
Ca4 - Distance Angles F15 2.2817 (0.0064) O11 2.3098 (0.0067) 87.79 (0.24) O12_$4 2.3443 (0.0064) 80.20 (0.22) 106.62 (0.24) O2_$6 2.3825 (0.0065) 89.85 (0.23) 76.82 (0.23) 169.24 (0.28) O4 2.3657 (0.0081) 163.10 (0.24) 108.57 (0.28) 98.50 (0.25) 89.84 (0.24) O1_$6 2.5794 (0.0064) 91.90 (0.22) 175.91 (0.23) 77.32 (0.21) 99.11 (0.22) 71.48 (0.24) Si2 3.3666 (0.0041) 170.99 (0.16) 84.79 (0.21) 97.03 (0.20) 93.43 (0.19) 25.54 (0.18) 95.87 (0.18) Si2_$6 3.3979 (0.0034) 75.81 (0.15) 96.98 (0.18) 145.45 (0.20) 25.04 (0.17) 97.40 (0.18) 79.00 (0.16) 110.15 (0.07)
Si1_$6 3.4646 (0.0033) 75.07 (0.15) 150.77 (0.20) 93.78 (0.17) 79.60 (0.17) 88.26 (0.19) 25.86 (0.16) 113.78 (0.08) Ca5_$6 3.5531 (0.0039) 127.51 (0.17) 89.00 (0.18) 149.43 (0.20) 38.83 (0.19) 51.12 (0.18) 87.97 (0.16) 57.57 (0.09) Na5_$6 3.5531 (0.0039) 127.51 (0.17) 89.00 (0.18) 149.43 (0.20) 38.83 (0.19) 51.12 (0.18) 87.97 (0.16) 57.57 (0.09) Si3 3.6148 (0.0029) 82.94 (0.15) 18.39 (0.17) 88.30 (0.16) 94.56 (0.16) 113.93 (0.20) 165.38 (0.16) 88.42 (0.09) Ca4 - F15 O11 O12_$4 O2_$6 O4 O1_$6 Si2
Na5 - Distance Angles F15_$8 2.2159 (0.0070) O2 2.2608 (0.0081) 173.91 (0.30) O14 2.4398 (0.0071) 84.86 (0.24) 97.60 (0.27) O13 2.5106 (0.0072) 83.15 (0.24) 100.54 (0.27) 117.19 (0.27) O3_$10 2.5420 (0.0074) 93.76 (0.27) 83.13 (0.26) 173.03 (0.30) 69.31 (0.23) O17_$10 2.8587 (0.0086) 82.33 (0.25) 91.59 (0.26) 116.46 (0.25) 122.45 (0.25) 56.57 (0.24) O4_$10 2.7691 (0.0075) 93.18 (0.26) 82.94 (0.24) 64.31 (0.22) 175.80 (0.33) 109.02 (0.27) 54.74 (0.22) O6 2.9260 (0.0093) 126.54 (0.24) 59.55 (0.24) 75.60 (0.23) 64.05 (0.23) 110.48 (0.26) 150.71 (0.26) 120.02 (0.26) Si2 3.0870 (0.0057) 155.91 (0.22) 30.00 (0.18) 79.85 (0.21) 87.40 (0.22) 103.55 (0.23) 121.18 (0.20) 96.77 (0.20) Si1_$10 3.2748 (0.0048) 80.08 (0.19) 94.84 (0.21) 144.60 (0.23) 92.67 (0.20) 28.68 (0.18) 29.94 (0.15) 84.65 (0.19) Si2_$10 3.3362 (0.0051) 77.94 (0.19) 96.58 (0.20) 87.02 (0.19) 147.75 (0.24) 86.01 (0.21) 29.45 (0.15) 28.49 (0.17) Fe2_$10 3.4512 (0.0038) 136.09 (0.20) 40.37 (0.17) 137.27 (0.22) 85.27 (0.18) 42.80 (0.19) 68.84 (0.17) 96.03 (0.17) Na5 - F15_$8 O2 O14 O13 O3_$10 O17_$10 O4_$10
Ca5 - Distance Angles F15_$8 2.2159 (0.0070) O2 2.2608 (0.0081) 173.91 (0.30) O14 2.4398 (0.0071) 84.86 (0.24) 97.60 (0.27) O13 2.5106 (0.0072) 83.15 (0.24) 100.54 (0.27) 117.19 (0.27) O3_$10 2.5420 (0.0074) 93.76 (0.27) 83.13 (0.26) 173.03 (0.30) 69.31 (0.23) O17_$10 2.8587 (0.0086) 82.33 (0.25) 91.59 (0.26) 116.46 (0.25) 122.45 (0.25) 56.57 (0.24) O4_$10 2.7691 (0.0075) 93.18 (0.26) 82.94 (0.24) 64.31 (0.22) 175.80 (0.33) 109.02 (0.27) 54.74 (0.22) O6 2.9260 (0.0093) 126.54 (0.24) 59.55 (0.24) 75.60 (0.23) 64.05 (0.23) 110.48 (0.26) 150.71 (0.26) 120.02 (0.26) Si2 3.0870 (0.0057) 155.91 (0.22) 30.00 (0.18) 79.85 (0.21) 87.40 (0.22) 103.55 (0.23) 121.18 (0.20) 96.77 (0.20) Si1_$10 3.2748 (0.0048) 80.08 (0.19) 94.84 (0.21) 144.60 (0.23) 92.67 (0.20) 28.68 (0.18) 29.94 (0.15) 84.65 (0.19) Si2_$10 3.3362 (0.0051) 77.94 (0.19) 96.58 (0.20) 87.02 (0.19) 147.75 (0.24) 86.01 (0.21) 29.45 (0.15) 28.49 (0.17) Fe2_$10 3.4512 (0.0038) 136.09 (0.20) 40.37 (0.17) 137.27 (0.22) 85.27 (0.18) 42.80 (0.19) 68.84 (0.17) 96.03 (0.17) Ca5 - F15_$8 O2 O14 O13 O3_$10 O17_$10 O4_$10
Na6 - Distance Angles F15 2.2972 (0.0064) O16 2.3986 (0.0074) 104.50 (0.26) O9_$3 2.5043 (0.0082) 98.21 (0.25) 116.32 (0.30) O7_$3 2.5322 (0.0071) 174.52 (0.33) 78.28 (0.24) 84.55 (0.24) O14_$2 2.4856 (0.0085) 82.14 (0.24) 70.24 (0.25) 172.91 (0.29) 94.53 (0.26) O18_$2 2.6741 (0.0088) 114.95 (0.26) 119.91 (0.29) 101.23 (0.23) 59.73 (0.22) 72.38 (0.26) O8_$3 2.8025 (0.0076) 76.88 (0.21) 176.82 (0.35) 66.05 (0.22) 100.10 (0.24) 107.30 (0.27) 57.03 (0.22) O11 2.9797 (0.0094) 72.92 (0.23) 73.66 (0.26) 57.77 (0.22) 112.51 (0.26) 128.66 (0.25) 158.96 (0.26) 109.51 (0.25) Si3 3.2128 (0.0058) 92.51 (0.22) 89.33 (0.24) 30.43 (0.16) 92.23 (0.21) 156.59 (0.22) 129.72 (0.21) 93.48 (0.20) Si3_$3 3.2155 (0.0052) 144.93 (0.25) 95.85 (0.21) 97.88 (0.18) 29.60 (0.17) 78.25 (0.20) 30.88 (0.15) 81.57 (0.19) Nb_$2 3.3617 (0.0039) 94.20 (0.18) 34.62 (0.20) 150.85 (0.22) 85.49 (0.18) 35.62 (0.15) 97.20 (0.21) 142.88 (0.24) Mn_$2 3.3617 (0.0039) 94.20 (0.18) 34.62 (0.20) 150.85 (0.22) 85.49 (0.18) 35.62 (0.15) 97.20 (0.21) 142.88 (0.24) Na6 - F15 O16 O9_$3 O7_$3 O14_$2 O18_$2 O8_$3
Ca6 - Distance Angles F15 2.2972 (0.0064)
O16 2.3986 (0.0074) 104.50 (0.26)
O9_$3 2.5043 (0.0082) 98.21 (0.25) 116.32 (0.30)
O14_$2 2.4856 (0.0085) 82.14 (0.24) 70.24 (0.25) 172.91 (0.29) 94.53 (0.26) O18_$2 2.6741 (0.0088) 114.95 (0.26) 119.91 (0.29) 101.23 (0.23) 59.73 (0.22) 72.38 (0.26) O8_$3 2.8025 (0.0076) 76.88 (0.21) 176.82 (0.35) 66.05 (0.22) 100.10 (0.24) 107.30 (0.27) 57.03 (0.22) O11 2.9797 (0.0094) 72.92 (0.23) 73.66 (0.26) 57.77 (0.22) 112.51 (0.26) 128.66 (0.25) 158.96 (0.26) 109.51 (0.25) Si3 3.2128 (0.0058) 92.51 (0.22) 89.33 (0.24) 30.43 (0.16) 92.23 (0.21) 156.59 (0.22) 129.72 (0.21) 93.48 (0.20) Si3_$3 3.2155 (0.0052) 144.93 (0.25) 95.85 (0.21) 97.88 (0.18) 29.60 (0.17) 78.25 (0.20) 30.88 (0.15) 81.57 (0.19) Nb_$2 3.3617 (0.0039) 94.20 (0.18) 34.62 (0.20) 150.85 (0.22) 85.49 (0.18) 35.62 (0.15) 97.20 (0.21) 142.88 (0.24) Mn_$2 3.3617 (0.0039) 94.20 (0.18) 34.62 (0.20) 150.85 (0.22) 85.49 (0.18) 35.62 (0.15) 97.20 (0.21) 142.88 (0.24) Ca6 - F15 O16 O9_$3 O7_$3 O14_$2 O18_$2 O8_$3
Si1 - Distance Angles O1 1.6042 (0.0075) O3 1.6063 (0.0079) 115.84 (0.35) O5 1.6261 (0.0065) 112.10 (0.37) 110.63 (0.38) O17 1.6346 (0.0072) 108.69 (0.38) 105.18 (0.40) 103.38 (0.35) Ca2 3.2804 (0.0040) 156.82 (0.26) 41.90 (0.26) 78.66 (0.27) 87.47 (0.31) Ca1 3.2580 (0.0031) 107.10 (0.27) 137.05 (0.29) 49.75 (0.24) 57.64 (0.26) 95.53 (0.09) Ca5_$6 3.2748 (0.0048) 109.28 (0.26) 49.43 (0.26) 138.59 (0.29) 60.79 (0.28) 63.54 (0.09) 115.30 (0.10) Na5_$6 3.2748 (0.0048) 109.28 (0.26) 49.43 (0.26) 138.59 (0.29) 60.79 (0.28) 63.54 (0.09) 115.30 (0.10) 0.00 (0.11) Ca4_$10 3.4646 (0.0032) 44.54 (0.23) 107.41 (0.27) 141.79 (0.29) 69.40 (0.27) 135.86 (0.10) 102.09 (0.10) 72.35 (0.09)
Si1 - O1 O3 O5 O17 Ca2 Ca1 Ca5_$6
Si2 - Distance Angles O2 1.5978 (0.0072) O6 1.6168 (0.0069) 110.39 (0.38) O4 1.5996 (0.0081) 116.20 (0.35) 112.30 (0.39) O17 1.6407 (0.0074) 108.05 (0.38) 102.78 (0.35) 106.04 (0.41) Ca5 3.0870 (0.0057) 45.04 (0.25) 68.97 (0.29) 151.67 (0.29) 100.94 (0.32) Na5 3.0870 (0.0057) 45.04 (0.25) 68.97 (0.29) 151.67 (0.29) 100.94 (0.32) 0.00 (0.13) Ca1 3.2818 (0.0032) 112.92 (0.27) 46.98 (0.23) 130.88 (0.27) 56.92 (0.26) 72.08 (0.10) 72.08 (0.10) Ca5_$6 3.3362 (0.0051) 102.83 (0.27) 146.03 (0.30) 55.66 (0.26) 58.93 (0.28) 138.27 (0.12) 138.27 (0.12) 113.01 (0.10) Na5_$6 3.3362 (0.0051) 102.83 (0.27) 146.03 (0.30) 55.66 (0.26) 58.93 (0.28) 138.27 (0.12) 138.27 (0.12) 113.01 (0.10) Ca4 3.3666 (0.0041) 155.74 (0.26) 86.89 (0.29) 39.62 (0.26) 83.31 (0.30) 155.85 (0.10) 155.85 (0.10) 91.29 (0.09) Ca4_$10 3.3979 (0.0034) 39.13 (0.23) 132.44 (0.30) 114.60 (0.26) 71.45 (0.27) 66.24 (0.10) 66.24 (0.10) 103.03 (0.10) Ca2_$10 3.5033 (0.0031) 30.03 (0.23) 108.40 (0.27) 91.53 (0.27) 134.82 (0.28) 62.79 (0.09) 62.79 (0.09) 134.63 (0.13)
Si2 - O2 O6 O4 O17 Ca5 Na5 Ca1
Si3 - Distance Angles O11 1.5986 (0.0072) O7 1.6101 (0.0074) 115.21 (0.40) O9_$3 1.6490 (0.0069) 111.30 (0.38) 115.02 (0.33) O18_$3 1.6527 (0.0068) 109.54 (0.36) 105.40 (0.37) 98.75 (0.35) Na6 3.2128 (0.0058) 67.09 (0.30) 159.66 (0.25) 50.29 (0.24) 91.89 (0.29) Ca6 3.2128 (0.0058) 67.09 (0.30) 159.66 (0.25) 50.29 (0.24) 91.89 (0.29) 0.00 (0.14) Ca6_$13 3.2155 (0.0052) 140.42 (0.30) 50.97 (0.24) 107.53 (0.25) 56.15 (0.27) 140.61 (0.13) 140.61 (0.13) Na6_$13 3.2155 (0.0052) 140.42 (0.30) 50.97 (0.24) 107.53 (0.25) 56.15 (0.27) 140.61 (0.13) 140.61 (0.13) 0.00 (0.19) Ca1_$3 3.3308 (0.0037) 127.88 (0.31) 116.33 (0.25) 50.55 (0.22) 48.66 (0.26) 67.53 (0.11) 67.53 (0.11) 73.64 (0.10) Ca1 3.3702 (0.0048) 82.97 (0.30) 36.93 (0.23) 149.22 (0.25) 101.79 (0.29) 149.85 (0.10) 149.85 (0.10) 67.02 (0.11) Ca2 3.4788 (0.0031) 34.90 (0.25) 126.66 (0.26) 117.65 (0.26) 74.65 (0.24) 67.77 (0.10) 67.77 (0.10) 116.78 (0.10)
Ca3_$13 3.5498 (0.0034) 124.74 (0.29) 29.52 (0.23) 86.36 (0.24) 119.14 (0.27) 131.33 (0.10) 131.33 (0.10) 64.48 (0.09)
Si3 - O11 O7 O9_$3 O18_$3 Na6 Ca6 Ca6_$13
Si4 - Distance Angles O12 1.6102 (0.0067) O8 1.6257 (0.0078) 117.33 (0.40) O18_$3 1.6345 (0.0068) 110.66 (0.36) 106.77 (0.39) O10_$3 1.6264 (0.0068) 107.45 (0.37) 114.05 (0.35) 99.05 (0.35) Ca3 3.1519 (0.0039) 56.92 (0.28) 158.53 (0.26) 94.15 (0.29) 56.29 (0.25) Ca6_$13 3.3235 (0.0050) 148.67 (0.28) 57.32 (0.26) 52.81 (0.28) 101.87 (0.25) 139.59 (0.12) Na6_$13 3.3235 (0.0050) 148.67 (0.28) 57.32 (0.26) 52.81 (0.28) 101.87 (0.25) 139.59 (0.12) 0.00 (0.18) Ca1_$3 3.3609 (0.0036) 119.19 (0.29) 123.26 (0.27) 47.56 (0.26) 51.50 (0.22) 68.13 (0.09) 71.90 (0.10) 71.90 (0.10) Ca2 3.4008 (0.0028) 35.39 (0.23) 119.00 (0.26) 77.28 (0.25) 125.54 (0.27) 69.68 (0.08) 116.00 (0.10) 116.00 (0.10) Ca3_$12 3.5349 (0.0034) 131.77 (0.27) 35.75 (0.23) 115.63 (0.27) 78.33 (0.25) 129.43 (0.08) 64.77 (0.09) 64.77 (0.09) Ca4_$1 3.6228 (0.0032) 28.82 (0.24) 99.29 (0.27) 139.47 (0.27) 97.94 (0.23) 66.02 (0.07) 154.12 (0.14) 154.12 (0.14) Si4 - O12 O8 O18_$3 O10_$3 Ca3 Ca6_$13 Na6_$13
O1 - Distance Angles Si1 1.6042 (0.0075) Nb 2.2490 (0.0075) 117.30 (0.34) Mn 2.2490 (0.0075) 117.30 (0.34) 0.00 (0.08) Ca2_$9 2.4108 (0.0064) 130.55 (0.38) 100.72 (0.27) 100.72 (0.27) Ca4_$10 2.5794 (0.0064) 109.60 (0.32) 97.17 (0.26) 97.17 (0.26) 94.66 (0.23) O1 - Si1 Nb Mn Ca2_$9 O2 - Distance Angles Si2 1.5978 (0.0072) Fe2_$10 2.2657 (0.0063) 129.31 (0.37) Ca2_$10 2.2657 (0.0063) 129.31 (0.37) 0.00 (0.11) Ca5 2.2608 (0.0081) 104.96 (0.34) 99.36 (0.28) 99.36 (0.28) Na5 2.2608 (0.0081) 104.96 (0.34) 99.36 (0.28) 99.36 (0.28) 0.00 (0.23) Ca4_$10 2.3825 (0.0065) 115.83 (0.34) 102.58 (0.26) 102.58 (0.26) 99.82 (0.28) 99.82 (0.28) O2 - Si2 Fe2_$10 Ca2_$10 Ca5 Na5
O3 - Distance Angles Si1 1.6063 (0.0079) Mn_$5 2.1505 (0.0070) 136.58 (0.45) Nb_$5 2.1505 (0.0070) 136.58 (0.45) 0.00 (0.11) Fe2 2.3447 (0.0081) 110.87 (0.35) 105.91 (0.33) 105.91 (0.33) Ca2 2.3447 (0.0081) 110.87 (0.35) 105.91 (0.33) 105.91 (0.33) 0.00 (0.10) Ca5_$6 2.5420 (0.0074) 101.89 (0.34) 100.52 (0.28) 100.52 (0.28) 89.77 (0.28) 89.77 (0.28) Na5_$6 2.5420 (0.0074) 101.89 (0.34) 100.52 (0.28) 100.52 (0.28) 89.77 (0.28) 89.77 (0.28) 0.00 (0.11) O3 - Si1 Mn_$5 Nb_$5 Fe2 Ca2 Ca5_$6
O4 - Distance Angles Si2 1.5996 (0.0081) Mn_$6 2.1206 (0.0068) 135.90 (0.45) Nb_$6 2.1206 (0.0068) 135.90 (0.45) 0.00 (0.04) Ca4 2.3657 (0.0081) 114.84 (0.34) 107.79 (0.34) 107.79 (0.34) Ca5_$6 2.7691 (0.0075) 95.85 (0.31) 96.99 (0.26) 96.99 (0.26) 87.20 (0.26) Na5_$6 2.7691 (0.0075) 95.85 (0.31) 96.99 (0.26) 96.99 (0.26) 87.20 (0.26) 0.00 (0.15) O4 - Si2 Mn_$6 Nb_$6 Ca4 Ca5_$6
Si1 1.6261 (0.0065) Zr 2.0547 (0.0064) 138.21 (0.40) Ca1 2.5325 (0.0066) 100.90 (0.31) 104.03 (0.26) O5 - Si1 Zr O6 - Distance Angles Si2 1.6168 (0.0069) Zr_$4 2.0774 (0.0065) 147.53 (0.39) Ca1 2.4787 (0.0062) 104.54 (0.31) 107.10 (0.27) Na5 2.9260 (0.0093) 79.98 (0.29) 94.22 (0.28) 87.47 (0.24) Ca5 2.9260 (0.0093) 79.98 (0.29) 94.22 (0.28) 87.47 (0.24) 0.00 (0.14) O6 - Si2 Zr_$4 Ca1 Na5
O7 - Distance Angles Si3 1.6101 (0.0074) Ca3_$13 2.2905 (0.0066) 130.21 (0.38) Ca1 2.2969 (0.0076) 118.16 (0.33) 105.52 (0.29) Ca6_$13 2.5322 (0.0071) 99.42 (0.32) 97.17 (0.25) 97.65 (0.27) Na6_$13 2.5322 (0.0071) 99.42 (0.32) 97.17 (0.25) 97.65 (0.27) 0.00 (0.25) O7 - Si3 Ca3_$13 Ca1 Ca6_$13
O8 - Distance Angles Si4 1.6257 (0.0078) Zr 2.1676 (0.0074) 130.87 (0.36) Ca3_$12 2.4105 (0.0066) 121.05 (0.37) 106.98 (0.30) Ca6_$13 2.8025 (0.0075) 93.45 (0.32) 96.95 (0.27) 89.41 (0.22) Na6_$13 2.8025 (0.0075) 93.45 (0.32) 96.95 (0.27) 89.41 (0.22) 0.00 (0.23) O8 - Si4 Zr Ca3_$12 Ca6_$13
O9 - Distance Angles Si3_$13 1.6490 (0.0069) Zr 2.0594 (0.0061) 143.29 (0.40) Ca6_$13 2.5043 (0.0082) 99.28 (0.30) 109.89 (0.30) Na6_$13 2.5043 (0.0082) 99.28 (0.30) 109.89 (0.30) 0.00 (0.23) Ca1 2.6140 (0.0063) 100.31 (0.29) 101.16 (0.24) 90.57 (0.24) 90.57 (0.24) O9 - Si3_$13 Zr Ca6_$13 Na6_$13
O10 - Distance Angles Si4_$13 1.6264 (0.0068)
Zr_$4 2.0623 (0.0062) 154.31 (0.41)
Ca1 2.6712 (0.0064) 100.04 (0.28) 100.98 (0.25)
Ca3_$13 2.6247 (0.0072) 92.69 (0.28) 102.91 (0.28) 87.19 (0.22) O10 - Si4_$13 Zr_$4 Ca1
O11 - Distance Angles Si3 1.5986 (0.0072) Ca4 2.3098 (0.0067) 134.50 (0.38) Ca2 2.3527 (0.0067) 122.22 (0.36) 102.16 (0.26) Fe2 2.3527 (0.0067) 122.22 (0.36) 102.16 (0.26) 0.00 (0.08) Na6 2.9797 (0.0094) 83.29 (0.32) 89.08 (0.25) 88.17 (0.25) 88.17 (0.25) Ca6 2.9797 (0.0094) 83.29 (0.32) 89.08 (0.25) 88.17 (0.25) 88.17 (0.25) 0.00 (0.06) O11 - Si3 Ca4 Ca2 Fe2 Na6
O12 - Distance Angles Si4 1.6102 (0.0067)
Fe2 2.2868 (0.0063) 120.55 (0.35) 0.00 (0.11)
Ca4_$1 2.3443 (0.0064) 131.84 (0.36) 104.87 (0.25) 104.87 (0.25)
Ca3 2.6434 (0.0076) 92.38 (0.31) 98.74 (0.26) 98.74 (0.26) 95.99 (0.25) O12 - Si4 Ca2 Fe2 Ca4_$1
O13 - Distance Angles Mn_$4 2.0610 (0.0069) Nb_$4 2.0610 (0.0069) 0.00 (0.10) Zr_$4 2.0440 (0.0076) 128.89 (0.36) 128.89 (0.36) Ca3_$11 2.4369 (0.0079) 98.03 (0.31) 98.03 (0.31) 119.55 (0.29) Na5 2.5106 (0.0072) 104.16 (0.28) 104.16 (0.28) 108.69 (0.30) 90.13 (0.26) Ca5 2.5106 (0.0072) 104.16 (0.28) 104.16 (0.28) 108.69 (0.30) 90.13 (0.26) 0.00 (0.27) O13 - Mn_$4 Nb_$4 Zr_$4 Ca3_$11 Na5
O14 - Distance Angles Mn 1.9733 (0.0063) Nb 1.9733 (0.0063) 0.00 (0.13) Ca1 2.2611 (0.0077) 131.06 (0.34) 131.06 (0.34) Ca5 2.4398 (0.0071) 112.90 (0.30) 112.90 (0.30) 105.77 (0.28) Na5 2.4398 (0.0071) 112.90 (0.30) 112.90 (0.30) 105.77 (0.28) 0.00 (0.25) Ca6_$8 2.4856 (0.0085) 97.20 (0.30) 97.20 (0.30) 111.44 (0.26) 90.71 (0.26) 90.71 (0.26) Na6_$8 2.4856 (0.0085) 97.20 (0.30) 97.20 (0.30) 111.44 (0.26) 90.71 (0.26) 90.71 (0.26) 0.00 (0.14) O14 - Mn Nb Ca1 Ca5 Na5 Ca6_$8
F15 - Distance Angles Ca5_$2 2.2159 (0.0070) Na5_$2 2.2159 (0.0070) 0.00 (0.20) Ca3_$4 2.2655 (0.0055) 102.82 (0.26) 102.82 (0.26) Na6 2.2972 (0.0064) 101.87 (0.27) 101.87 (0.27) 107.42 (0.24) Ca6 2.2972 (0.0064) 101.87 (0.27) 101.87 (0.27) 107.42 (0.24) 0.00 (0.11) Ca4 2.2817 (0.0064) 124.51 (0.26) 124.51 (0.26) 109.42 (0.25) 109.56 (0.26) 109.56 (0.26) F15 - Ca5_$2 Na5_$2 Ca3_$4 Na6 Ca6
O16 - Distance Angles Mn_$2 1.9449 (0.0081) Nb_$2 1.9449 (0.0081) 0.00 (0.08) Ca2 2.2345 (0.0081) 130.74 (0.33) 130.74 (0.33) Fe2 2.2345 (0.0081) 130.74 (0.33) 130.74 (0.33) 0.00 (0.09) Ca3 2.3529 (0.0070) 104.37 (0.32) 104.37 (0.32) 109.59 (0.31) 109.59 (0.31) Ca6 2.3986 (0.0074) 100.90 (0.33) 100.90 (0.33) 107.48 (0.32) 107.48 (0.32) 99.26 (0.26) Na6 2.3986 (0.0074) 100.90 (0.33) 100.90 (0.33) 107.48 (0.32) 107.48 (0.32) 99.26 (0.26) 0.00 (0.11) O16 - Mn_$2 Nb_$2 Ca2 Fe2 Ca3 Ca6
O17 - Distance Angles Si1 1.6346 (0.0072)
Si2 1.6407 (0.0074) 162.43 (0.55)
Ca5_$6 2.8587 (0.0086) 89.27 (0.31) 91.62 (0.32)
Na5_$6 2.8587 (0.0086) 89.27 (0.31) 91.62 (0.32) 0.00 (0.11)
Ca1 2.7541 (0.0074) 92.28 (0.31) 93.13 (0.31) 159.02 (0.34) 159.02 (0.34) O17 - Si1 Si2 Ca5_$6 Na5_$6
O18 - Distance Angles Si4_$13 1.6345 (0.0068)
Si3_$13 1.6527 (0.0067) 149.54 (0.46)
Ca1 2.5601 (0.0077) 104.32 (0.33) 102.34 (0.32)
Na6_$8 2.6741 (0.0088) 98.05 (0.33) 92.97 (0.32) 97.11 (0.24) 0.00 (0.19) O18 - Si4_$13 Si3_$13 Ca1 Ca6_$8
