Institute of Experimental Mineralogy
Russian Academy of Sciences
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142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
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*** W W W - X R A Y P O L ***
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MOHRITE
1, syn, f-blodite, g-picromerite
[NH(4)](2)Fe''[SO(4)](2).6H(2)O
Monoclinic P 2(1)/a Z = 2
P2(1)/a
14 .2 .1908
Ref.Str.:
Figgis B.N., Kucharski E.S. Reynolds P.A., Tasset F. (1989)
* Acta Cryst., C45, 942-944
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.167 alpha = 90.0
b = 12.405 beta = 106.71
c = 6.305 gamma = 90.0
Unit cell volume (cub. angs.) = 686.71
Molar volume ( cub.cm/mol.) = 206.81
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1362 0.3403 0.3518 0.0 NH(4) = 1.00
2 0.0704 0.3299 0.1922 0.0 H = 1.00
3 0.2295 0.2916 0.3883 0.0 H = 1.00
4 0.0698 0.3221 0.4534 0.0 H = 1.00
5 0.17 0.4199 0.3729 0.0 H = 1.00
6 0.0 0.0 0.0 0.0 Fe = 1.00
7 0.4126 0.13 0.7349 0.0 S = 1.00
8 0.4209 0.2217 0.5868 0.0 O = 1.00
9 0.5526 0.0662 0.7807 0.0 O = 1.00
10 0.2802 0.0622 0.619 0.0 O = 1.00
11 0.3898 0.1726 0.943 0.0 O = 1.00
12 0.1799 0.1075 0.1704 0.0 O = 1.00
13 0.8357 0.1171 0.0298 0.0 O = 1.00
14 0.9994 0.9293 0.3023 0.0 O = 1.00
15 0.2268 0.0878 0.3245 0.0 H = 1.00
16 0.2606 0.1174 0.1005 0.0 H = 1.00
17 0.7316 0.1001 0.9411 0.0 H = 1.00
18 0.8551 0.1912 0.9937 0.0 H = 1.00
19 0.9044 0.939 0.3411 0.0 H = 1.00
20 0.025 0.8527 0.3285 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1362 0.3403 0.3518
2 2 0.0704 0.3299 0.1922
3 3 0.2295 0.2916 0.3883
4 4 0.0698 0.3221 0.4534
5 5 0.17 0.4199 0.3729
6 6 0.0 0.0 0.0
7 7 0.4126 0.13 0.7349
8 8 0.4209 0.2217 0.5868
9 9 0.5526 0.0662 0.7807
10 10 0.2802 0.0622 0.619
11 11 0.3898 0.1726 0.943
12 12 0.1799 0.1075 0.1704
13 13 0.8357 0.1171 0.0298
14 14 0.9994 0.9293 0.3023
15 15 0.2268 0.0878 0.3245
16 16 0.2606 0.1174 0.1005
17 17 0.7316 0.1001 0.9411
18 18 0.8551 0.1912 0.9937
19 19 0.9044 0.939 0.3411
20 20 0.025 0.8527 0.3285
21 1 0.8638 0.6597 0.6482
22 2 0.9296 0.6701 0.8078
23 3 0.7705 0.7084 0.6117
24 4 0.9302 0.6779 0.5466
25 5 0.83 0.5801 0.6271
26 7 0.5874 0.87 0.2651
27 8 0.5791 0.7783 0.4132
28 9 0.4474 0.9338 0.2193
29 10 0.7198 0.9378 0.381
30 11 0.6102 0.8274 0.057
31 12 0.8201 0.8925 0.8296
32 13 0.1643 0.8829 0.9702
33 14 0.0006 0.0707 0.6977
34 15 0.7732 0.9122 0.6755
35 16 0.7394 0.8826 0.8995
36 17 0.2684 0.8999 0.0589
37 18 0.1449 0.8088 0.0063
38 19 0.0956 0.061 0.6589
39 20 0.975 0.1473 0.6715
40 1 0.6362 0.1597 0.3518
41 2 0.5704 0.1701 0.1922
42 3 0.7295 0.2084 0.3883
43 4 0.5698 0.1779 0.4534
44 5 0.67 0.0801 0.3729
45 6 0.5 0.5 0.0
46 7 0.9126 0.37 0.7349
47 8 0.9209 0.2783 0.5868
48 9 0.0526 0.4338 0.7807
49 10 0.7802 0.4378 0.619
50 11 0.8898 0.3274 0.943
51 12 0.6799 0.3925 0.1704
52 13 0.3357 0.3829 0.0298
53 14 0.4994 0.5707 0.3023
54 15 0.7268 0.4122 0.3245
55 16 0.7606 0.3826 0.1005
56 17 0.2316 0.3999 0.9411
57 18 0.3551 0.3088 0.9937
58 19 0.4044 0.561 0.3411
59 20 0.525 0.6473 0.3285
60 1 0.3638 0.8403 0.6482
61 2 0.4296 0.8299 0.8078
62 3 0.2705 0.7916 0.6117
63 4 0.4302 0.8221 0.5466
64 5 0.33 0.9199 0.6271
65 7 0.0874 0.63 0.2651
66 8 0.0791 0.7217 0.4132
67 9 0.9474 0.5662 0.2193
68 10 0.2198 0.5622 0.381
69 11 0.1102 0.6726 0.057
70 12 0.3201 0.6075 0.8296
71 13 0.6643 0.6171 0.9702
72 14 0.5006 0.4293 0.6977
73 15 0.2732 0.5878 0.6755
74 16 0.2394 0.6174 0.8995
75 17 0.7684 0.6001 0.0589
76 18 0.6449 0.6912 0.0063
77 19 0.5956 0.439 0.6589
78 20 0.475 0.3527 0.6715
X-ray density (g/cm cub.) = 1.93
MU (1/cm) = 77.76 Mass attenuation coefficient (cm**2/g) = 40.19
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 NH(4) 3.192 6
2.9912 8
3.1736 12
2.892 8
2.9023 11
3.1434 13
2.8491 10
2 H 1.632 0
3 H 1.632 0
4 H 1.632 0
5 H 1.632 0
6 Fe 2.592 6
2.1525 12
2.1393 13
2.0995 14
2.1525 12
2.1393 13
2.0995 14
7 S 1.98 4
1.4875 8
1.4641 9
1.4847 10
1.484 11
8 O 3.264 5
2.4134 9
2.4021 10
2.4216 11
3.2319 12
2.7131 14
9 O 3.264 5
2.4134 8
2.4111 10
2.4279 11
2.6938 13
3.2119 12
10 O 3.264 6
2.4021 8
2.4111 9
2.4244 11
2.7687 12
3.2211 14
2.7492 14
11 O 3.264 5
2.4216 8
2.4279 9
2.4244 10
2.8278 12
2.7399 13
12 O 3.264 8
3.2319 8
2.7687 10
2.8278 11
3.0245 13
3.0178 14
3.2119 9
3.0451 13
2.9959 14
13 O 3.264 6
2.6938 9
3.0245 12
3.0246 14
3.0451 12
2.97 14
2.7399 11
14 O 3.264 8
3.2211 10
3.0178 12
3.0246 13
2.7492 10
2.9959 12
2.97 13
3.0457 14
2.7131 8
15 H 1.632 1
0.9738 12
16 H 1.632 1
0.9716 12
17 H 1.632 1
0.9803 13
18 H 1.632 1
0.9755 13
19 H 1.632 1
0.9774 14
20 H 1.632 1
0.9813 14
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 1 0 7.17 14.34 0.07 125.43 4 8.0 6.7
2 0 2 0 8.292 16.583 0.081 93.23 2 55.7 122.7
3 0 0 1 8.518 17.036 0.083 88.22 2 45.2 76.3
4 0 1 1 9.482 18.964 0.092 70.77 4 54.6 179.0
5 1 1 -1 9.778 19.555 0.095 66.43 4 28.5 45.8
6 1 2 0 10.17 20.339 0.099 61.24 4 42.4 93.4
7 2 0 0 11.756 23.513 0.114 45.29 2 74.7 107.2
8 0 2 1 11.931 23.861 0.116 43.92 4 48.7 88.4
9 1 2 -1 12.169 24.339 0.118 42.13 4 62.1 137.9
10 2 0 -1 12.398 24.797 0.12 40.51 2 122.5 257.6
11 1 1 1 12.411 24.823 0.12 40.42 4 79.2 214.9
12 2 1 0 12.482 24.964 0.121 39.94 4 58.0 113.9
13 2 1 -1 13.091 26.181 0.127 36.13 4 35.5 38.6
14 1 3 0 13.834 27.667 0.134 32.14 4 112.1 342.5
15 1 2 1 14.394 28.787 0.139 29.54 4 39.3 38.7
16 2 2 0 14.455 28.91 0.14 29.27 4 33.9 28.5
17 2 2 -1 14.99 29.979 0.145 27.09 4 27.5 17.4
18 0 3 1 15.199 30.397 0.147 26.29 4 57.2 72.9
19 1 3 -1 15.39 30.78 0.148 25.6 4 58.1 73.2
20 2 0 1 16.515 33.03 0.159 21.98 2 62.9 36.9
21 0 4 0 16.763 33.527 0.161 21.28 2 74.0 49.4
22 1 1 -2 17.051 34.102 0.164 20.51 4 116.7 236.7
23 2 1 1 17.054 34.108 0.164 20.5 4 72.6 91.7
24 0 0 2 17.232 34.464 0.166 20.04 2 9.9 0.8
25 1 3 1 17.235 34.47 0.166 20.03 4 4.1 0.3
26 2 3 0 17.287 34.575 0.166 19.9 4 7.0 0.8
27 2 3 -1 17.745 35.49 0.17 18.8 4 39.9 25.4
28 0 1 2 17.751 35.503 0.17 18.78 4 26.8 11.5
29 1 4 0 17.811 35.623 0.171 18.64 4 14.9 3.5
30 3 1 -1 17.905 35.809 0.172 18.43 4 26.5 11.0
31 2 0 -2 17.909 35.819 0.172 18.42 2 52.1 21.2
32 3 1 0 18.302 36.603 0.176 17.57 4 46.0 31.5
33 2 1 -2 18.412 36.824 0.177 17.33 4 30.8 13.9
34 1 2 -2 18.585 37.17 0.178 16.98 4 75.2 81.4
35 2 2 1 18.588 37.175 0.178 16.98 4 83.6 100.5
36 0 4 1 18.919 37.838 0.181 16.33 4 4.5 0.3
37 1 4 -1 19.077 38.155 0.183 16.03 4 31.8 13.8
38 0 2 2 19.237 38.474 0.184 15.74 4 2.5 0.1
39 3 2 -1 19.38 38.76 0.185 15.48 4 47.6 29.8
40 3 2 0 19.752 39.503 0.189 14.84 4 21.6 5.9
41 2 2 -2 19.855 39.711 0.19 14.67 4 21.0 5.5
42 1 1 2 20.329 40.657 0.194 13.92 4 21.0 5.2
43 1 4 1 20.634 41.268 0.197 13.47 4 32.9 12.3
44 2 4 0 20.679 41.358 0.197 13.4 4 48.6 26.9
45 1 3 -2 20.927 41.854 0.2 13.05 4 15.2 2.6
46 2 3 1 20.929 41.858 0.2 13.04 4 59.5 39.1
47 2 4 -1 21.073 42.147 0.201 12.85 4 0.8 0.0
48 3 1 -2 21.498 42.996 0.205 12.28 4 20.5 4.4
49 0 3 2 21.519 43.038 0.205 12.26 4 37.2 14.4
50 3 3 -1 21.649 43.299 0.206 12.09 4 119.7 147.1
51 1 2 2 21.665 43.329 0.206 12.07 4 0.9 0.0
52 3 3 0 21.989 43.979 0.209 11.68 4 40.7 16.4
53 1 5 0 22.002 44.004 0.209 11.66 4 10.1 1.0
54 2 3 -2 22.084 44.169 0.21 11.56 4 26.5 6.9
55 3 1 1 22.511 45.022 0.214 11.07 4 17.7 2.9
56 3 2 -2 22.778 45.557 0.216 10.78 4 11.8 1.3
57 0 5 1 22.94 45.88 0.218 10.61 4 34.7 10.8
58 4 0 -1 23.049 46.098 0.219 10.5 2 7.3 0.2
59 1 5 -1 23.075 46.151 0.219 10.47 4 22.7 4.6
60 4 1 -1 23.46 46.92 0.223 10.09 4 18.7 3.0
61 3 2 1 23.748 47.496 0.225 9.81 4 17.9 2.7
62 1 3 2 23.756 47.512 0.225 9.8 4 29.8 7.4
63 1 4 -2 23.887 47.773 0.226 9.68 4 27.3 6.1
64 2 0 2 23.888 47.776 0.226 9.68 2 22.5 2.1
65 2 4 1 23.889 47.778 0.226 9.68 4 101.4 84.5
66 4 0 0 24.048 48.096 0.228 9.54 2 0.4 0.0
67 2 1 2 24.288 48.575 0.23 9.32 4 19.3 2.9
68 0 4 2 24.422 48.844 0.231 9.21 4 79.6 49.5
69 1 5 1 24.424 48.848 0.231 9.21 4 46.6 16.9
70 4 1 0 24.446 48.892 0.231 9.19 4 39.5 12.1
71 2 5 0 24.464 48.927 0.231 9.17 4 30.4 7.2
72 3 4 -1 24.54 49.08 0.232 9.11 4 28.2 6.2
73 4 2 -1 24.66 49.32 0.233 9.01 4 9.1 0.6
74 3 3 -2 24.796 49.593 0.234 8.89 4 35.3 9.4
75 2 5 -1 24.81 49.621 0.235 8.88 4 43.1 14.0
76 3 4 0 24.849 49.698 0.235 8.85 4 59.5 26.5
77 2 4 -2 24.936 49.872 0.236 8.78 4 63.9 30.5
78 4 0 -2 25.43 50.861 0.24 8.4 2 7.0 0.2
79 2 2 2 25.459 50.917 0.24 8.38 4 4.8 0.2
80 4 2 0 25.612 51.223 0.242 8.26 4 86.8 52.8
81 2 0 -3 25.615 51.23 0.242 8.26 2 51.6 9.3
82 1 1 -3 25.622 51.245 0.242 8.25 4 26.4 4.9
83 0 6 0 25.635 51.269 0.242 8.25 2 3.8 0.1
84 3 3 1 25.708 51.416 0.242 8.19 4 13.3 1.2
85 4 1 -2 25.812 51.625 0.243 8.12 4 5.5 0.2
86 2 1 -3 25.995 51.991 0.245 7.99 4 39.9 10.8
87 0 0 3 26.382 52.765 0.248 7.72 2 94.3 29.1
88 1 6 0 26.389 52.778 0.248 7.72 4 1.8 0.0
89 1 4 2 26.47 52.94 0.249 7.66 4 2.3 0.0
90 4 3 -1 26.571 53.142 0.25 7.6 4 14.5 1.4
91 1 2 -3 26.751 53.501 0.252 7.48 4 3.4 0.1
92 0 1 3 26.755 53.509 0.252 7.48 4 12.1 0.9
93 4 2 -2 26.935 53.87 0.253 7.37 4 47.6 14.2
94 2 2 -3 27.113 54.226 0.255 7.26 4 19.4 2.3
95 0 6 1 27.212 54.424 0.256 7.2 4 53.7 17.6
96 1 5 -2 27.328 54.656 0.257 7.13 4 12.3 0.9
97 2 3 2 27.329 54.658 0.257 7.13 4 26.3 4.2
98 2 5 1 27.33 54.66 0.257 7.13 4 40.1 9.7
99 1 6 -1 27.332 54.663 0.257 7.13 4 19.8 2.4
100 3 4 -2 27.435 54.871 0.258 7.06 4 30.0 5.4
101 4 3 0 27.475 54.95 0.258 7.04 4 17.9 1.9
102 0 5 2 27.815 55.63 0.261 6.85 4 37.2 8.0
103 3 1 -3 27.831 55.662 0.261 6.84 4 84.4 41.3
104 0 2 3 27.851 55.702 0.261 6.83 4 33.8 6.6
105 3 5 -1 27.923 55.846 0.262 6.79 4 74.9 32.3
106 4 0 1 28.159 56.318 0.264 6.66 2 10.7 0.3
107 3 5 0 28.206 56.411 0.264 6.63 4 62.7 22.1
108 2 5 -2 28.285 56.57 0.265 6.59 4 14.4 1.2
109 3 4 1 28.287 56.573 0.265 6.59 4 23.4 3.1
110 4 1 1 28.516 57.031 0.267 6.47 4 17.2 1.6
111 1 6 1 28.533 57.066 0.267 6.46 4 30.9 5.2
112 1 3 -3 28.562 57.125 0.267 6.45 4 60.6 20.1
113 2 6 0 28.568 57.137 0.267 6.45 4 35.7 7.0
114 4 3 -2 28.739 57.478 0.269 6.36 4 12.1 0.8
115 2 6 -1 28.88 57.76 0.27 6.29 4 62.7 21.0
116 3 2 -3 28.9 57.8 0.27 6.28 4 26.2 3.7
117 2 3 -3 28.909 57.818 0.27 6.27 4 81.7 35.5
118 4 4 -1 29.097 58.194 0.272 6.18 4 37.0 7.2
119 3 1 2 29.228 58.457 0.273 6.12 4 30.8 4.9
120 1 1 3 29.271 58.542 0.273 6.1 4 62.3 20.1
121 5 1 -1 29.549 59.099 0.276 5.97 4 53.2 14.3
122 4 2 1 29.568 59.137 0.276 5.96 4 58.6 17.4
123 0 3 3 29.618 59.236 0.276 5.94 4 57.3 16.5
124 1 5 2 29.699 59.399 0.277 5.91 4 18.7 1.8
125 2 4 2 29.812 59.625 0.278 5.86 4 63.9 20.3
126 4 4 0 29.95 59.9 0.279 5.8 4 71.0 24.8
127 3 2 2 30.266 60.532 0.282 5.66 4 28.2 3.8
128 1 2 3 30.308 60.615 0.282 5.64 4 33.2 5.3
129 5 2 -1 30.58 61.16 0.284 5.53 4 18.6 1.6
130 3 5 -2 30.597 61.194 0.285 5.53 4 54.9 14.1
131 4 0 -3 30.617 61.234 0.285 5.52 2 28.2 1.9
132 3 3 -3 30.628 61.257 0.285 5.51 4 25.5 3.0
133 4 1 -3 30.956 61.912 0.288 5.38 4 2.0 0.0
134 5 1 0 30.961 61.922 0.288 5.38 4 89.5 36.6
135 1 4 -3 30.982 61.964 0.288 5.37 4 22.9 2.4
136 1 7 0 30.992 61.983 0.288 5.37 4 17.4 1.4
137 5 1 -2 31.025 62.05 0.288 5.36 4 12.6 0.7
138 4 4 -2 31.15 62.301 0.289 5.31 4 21.3 2.0
139 1 6 -2 31.174 62.348 0.289 5.3 4 52.3 12.3
140 2 6 1 31.176 62.351 0.289 5.3 4 22.3 2.2
141 4 3 1 31.274 62.548 0.29 5.26 4 31.1 4.3
142 2 4 -3 31.312 62.625 0.291 5.25 4 67.0 20.0
143 3 5 1 31.394 62.788 0.291 5.22 4 59.7 15.8
144 0 6 2 31.623 63.247 0.293 5.14 4 56.9 14.1
145 3 6 -1 31.723 63.446 0.294 5.1 4 10.3 0.5
146 0 7 1 31.737 63.474 0.294 5.1 4 2.8 0.0
147 1 7 -1 31.846 63.691 0.295 5.06 4 20.5 1.8
148 3 3 2 31.95 63.899 0.296 5.02 4 49.2 10.3
149 4 2 -3 31.96 63.919 0.296 5.02 4 44.5 8.4
150 5 2 0 31.965 63.93 0.296 5.02 4 23.9 2.4
151 3 6 0 31.985 63.97 0.296 5.01 4 28.2 3.4
152 0 4 3 31.989 63.978 0.296 5.01 4 11.8 0.6
153 1 3 3 31.99 63.98 0.296 5.01 4 54.8 12.8
154 5 2 -2 32.028 64.055 0.296 5.0 4 3.1 0.0
155 2 6 -2 32.058 64.117 0.297 4.99 4 58.1 14.3
156 4 5 -1 32.156 64.312 0.298 4.95 4 27.4 3.2
157 5 3 -1 32.254 64.508 0.298 4.92 4 34.7 5.0
158 2 0 3 32.648 65.296 0.302 4.79 2 30.2 1.9
159 2 5 2 32.832 65.664 0.303 4.74 4 20.9 1.7
160 1 7 1 32.945 65.89 0.304 4.7 4 46.4 8.6
161 3 4 -3 32.957 65.915 0.304 4.7 4 0.6 0.0
162 4 5 0 32.963 65.925 0.304 4.7 4 41.3 6.8
163 2 1 3 32.975 65.95 0.304 4.69 4 15.7 1.0
164 2 7 0 32.977 65.955 0.304 4.69 4 15.6 1.0
165 2 7 -1 33.264 66.529 0.307 4.61 4 38.1 5.7
166 1 6 2 33.377 66.754 0.308 4.57 4 36.2 5.1
167 4 4 1 33.578 67.157 0.309 4.52 4 55.8 11.9
168 4 3 -3 33.596 67.192 0.309 4.51 4 37.5 5.4
169 5 3 0 33.601 67.202 0.309 4.51 4 31.3 3.7
170 5 3 -2 33.662 67.324 0.31 4.49 4 48.0 8.8
171 1 5 -3 33.943 67.887 0.312 4.41 4 10.4 0.4
172 2 2 3 33.947 67.893 0.312 4.41 4 43.6 7.1
173 4 5 -2 34.104 68.207 0.313 4.37 4 43.3 7.0
174 3 6 -2 34.22 68.441 0.314 4.34 4 19.8 1.4
175 3 4 2 34.23 68.459 0.314 4.34 4 27.0 2.7
176 2 5 -3 34.258 68.516 0.315 4.33 4 7.2 0.2
177 1 4 3 34.269 68.537 0.315 4.33 4 7.1 0.2
178 5 4 -1 34.524 69.048 0.317 4.26 4 7.1 0.2
179 2 0 -4 34.642 69.283 0.318 4.23 2 78.1 11.0
180 4 0 2 34.648 69.297 0.318 4.23 2 31.3 1.8
181 0 5 3 34.905 69.81 0.32 4.17 4 27.9 2.8
182 2 1 -4 34.96 69.919 0.32 4.15 4 25.9 2.4
183 4 1 2 34.966 69.932 0.32 4.15 4 32.6 3.7
184 3 6 1 34.973 69.946 0.32 4.15 4 8.6 0.3
185 5 1 1 35.061 70.122 0.321 4.13 4 45.7 7.3
186 1 1 -4 35.177 70.354 0.322 4.1 4 9.9 0.3
187 5 1 -3 35.181 70.362 0.322 4.1 4 42.0 6.1
188 0 8 0 35.228 70.457 0.322 4.09 2 30.7 1.6
189 1 7 -2 35.398 70.796 0.324 4.05 4 46.1 7.3
190 2 7 1 35.4 70.8 0.324 4.05 4 3.1 0.0
191 2 3 3 35.537 71.074 0.325 4.02 4 15.1 0.8
192 4 6 -1 35.696 71.392 0.326 3.98 4 62.2 13.1
193 0 7 2 35.82 71.641 0.327 3.96 4 36.4 4.5
194 4 4 -3 35.824 71.648 0.327 3.96 4 74.0 18.4
195 5 4 0 35.829 71.658 0.327 3.96 4 15.3 0.8
196 3 5 -3 35.834 71.669 0.327 3.95 4 14.8 0.7
197 1 8 0 35.857 71.714 0.327 3.95 4 8.4 0.2
198 6 0 -1 35.88 71.761 0.328 3.94 2 44.6 3.3
199 5 4 -2 35.888 71.776 0.328 3.94 4 17.2 1.0
200 2 2 -4 35.905 71.811 0.328 3.94 4 51.0 8.7
201 4 2 2 35.912 71.824 0.328 3.94 4 18.2 1.1
202 3 7 -1 35.914 71.829 0.328 3.94 4 11.5 0.4
203 3 1 -4 36.001 72.002 0.329 3.92 4 8.5 0.2
204 5 2 1 36.006 72.012 0.329 3.92 4 38.3 4.9
205 1 2 -4 36.121 72.242 0.33 3.89 4 0.8 0.0
206 5 2 -3 36.124 72.249 0.33 3.89 4 8.7 0.3
207 3 7 0 36.161 72.322 0.33 3.89 4 23.8 1.9
208 6 1 -1 36.193 72.387 0.33 3.88 4 17.5 1.0
209 2 7 -2 36.23 72.461 0.33 3.87 4 12.7 0.5
210 0 0 4 36.333 72.666 0.331 3.85 2 49.0 3.9
211 2 6 2 36.34 72.681 0.331 3.85 4 42.0 5.8
212 4 5 1 36.432 72.865 0.332 3.83 4 29.5 2.8
213 4 6 0 36.465 72.93 0.332 3.82 4 14.3 0.7
214 0 8 1 36.552 73.104 0.333 3.81 4 49.9 8.0
215 0 1 4 36.645 73.289 0.334 3.79 4 10.8 0.4
216 1 8 -1 36.654 73.308 0.334 3.79 4 22.6 1.6
217 6 0 -2 36.706 73.413 0.334 3.78 2 36.3 2.1
218 3 2 -4 36.936 73.872 0.336 3.73 4 52.3 8.7
219 6 1 -2 37.017 74.033 0.337 3.72 4 4.0 0.0
220 3 5 2 37.061 74.122 0.337 3.71 4 33.2 3.5
221 1 5 3 37.099 74.198 0.337 3.7 4 32.3 3.3
222 6 2 -1 37.126 74.253 0.337 3.7 4 28.9 2.6
223 5 5 -1 37.346 74.692 0.339 3.66 4 27.1 2.3
224 1 6 -3 37.404 74.808 0.34 3.65 4 8.9 0.2
225 2 3 -4 37.46 74.92 0.34 3.64 4 12.1 0.5
226 4 3 2 37.467 74.933 0.34 3.63 4 41.8 5.4
227 1 7 2 37.48 74.959 0.34 3.63 4 78.6 19.0
228 4 6 -2 37.558 75.116 0.341 3.62 4 53.0 8.6
229 5 3 1 37.559 75.118 0.341 3.62 4 18.7 1.1
230 0 2 4 37.573 75.147 0.341 3.62 4 37.1 4.2
231 1 3 -4 37.672 75.344 0.342 3.6 4 63.6 12.3
232 5 3 -3 37.676 75.351 0.342 3.6 4 8.3 0.2
233 6 0 0 37.68 75.361 0.342 3.6 2 6.2 0.1
234 1 8 1 37.687 75.373 0.342 3.6 4 10.6 0.3
235 2 6 -3 37.706 75.413 0.342 3.59 4 26.7 2.2
236 3 1 3 37.712 75.423 0.342 3.59 4 47.6 6.9
237 2 4 3 37.715 75.43 0.342 3.59 4 14.6 0.7
238 2 8 0 37.717 75.435 0.342 3.59 4 21.5 1.4
239 6 2 -2 37.942 75.884 0.344 3.55 4 25.7 2.0
240 4 0 -4 37.953 75.907 0.344 3.55 2 44.8 3.0
241 6 1 0 37.988 75.976 0.344 3.55 4 11.2 0.4
242 2 8 -1 37.988 75.977 0.344 3.55 4 42.1 5.3
243 4 1 -4 38.26 76.52 0.346 3.5 4 0.8 0.0
244 3 7 -2 38.284 76.568 0.346 3.5 4 27.1 2.2
245 0 6 3 38.329 76.659 0.347 3.49 4 40.5 4.9
246 3 3 -4 38.475 76.95 0.348 3.47 4 49.6 7.2
247 4 5 -3 38.608 77.216 0.349 3.45 4 13.7 0.5
248 5 5 0 38.613 77.226 0.349 3.45 4 11.0 0.4
249 3 2 3 38.631 77.263 0.349 3.44 4 5.5 0.1
250 6 3 -1 38.663 77.326 0.349 3.44 4 11.1 0.4
251 5 5 -2 38.671 77.341 0.349 3.44 4 68.8 13.8
252 6 2 0 38.905 77.811 0.351 3.4 4 52.7 8.0
253 3 7 1 39.005 78.011 0.352 3.39 4 76.1 16.7
254 0 3 4 39.104 78.208 0.353 3.37 4 20.9 1.3
255 4 2 -4 39.176 78.352 0.353 3.36 4 42.1 5.0
256 3 6 -3 39.228 78.455 0.354 3.36 4 6.7 0.1
257 1 1 4 39.309 78.617 0.354 3.35 4 38.2 4.1
258 6 3 -2 39.468 78.937 0.355 3.32 4 39.1 4.3
259 2 4 -4 39.6 79.2 0.356 3.31 4 1.4 0.0
260 4 4 2 39.607 79.213 0.356 3.31 4 19.1 1.0
261 5 4 1 39.697 79.395 0.357 3.29 4 10.1 0.3
262 4 7 -1 39.701 79.402 0.357 3.29 4 1.0 0.0
263 4 6 1 39.808 79.616 0.358 3.28 4 6.6 0.1
264 1 4 -4 39.809 79.617 0.358 3.28 4 0.6 0.0
265 5 4 -3 39.812 79.624 0.358 3.28 4 18.4 0.9
266 1 8 -2 40.02 80.041 0.359 3.25 4 2.0 0.0
267 2 8 1 40.022 80.044 0.359 3.25 4 23.5 1.5
268 6 0 -3 40.1 80.2 0.36 3.24 2 45.7 2.9
269 3 3 3 40.15 80.3 0.36 3.24 4 28.4 2.2
270 1 2 4 40.218 80.435 0.361 3.23 4 9.1 0.2
271 2 7 2 40.323 80.647 0.362 3.22 4 12.9 0.5
272 6 1 -3 40.402 80.804 0.362 3.21 4 14.4 0.6
273 3 6 2 40.42 80.839 0.362 3.2 4 65.2 11.6
274 6 3 0 40.421 80.842 0.362 3.2 4 9.5 0.2
275 0 8 2 40.426 80.851 0.362 3.2 4 19.9 1.1
276 4 7 0 40.444 80.888 0.363 3.2 4 24.2 1.6
277 2 5 3 40.455 80.911 0.363 3.2 4 15.0 0.6
278 1 6 3 40.457 80.913 0.363 3.2 4 58.7 9.3
279 3 8 -1 40.516 81.032 0.363 3.19 4 6.9 0.1
280 3 4 -4 40.599 81.199 0.364 3.18 4 11.6 0.4
281 4 3 -4 40.689 81.378 0.364 3.17 4 5.4 0.1
282 5 6 -1 40.697 81.395 0.365 3.17 4 31.2 2.6
283 3 8 0 40.753 81.506 0.365 3.17 4 0.1 0.0
284 6 4 -1 40.785 81.569 0.365 3.16 4 31.6 2.7
285 2 8 -2 40.82 81.64 0.365 3.16 4 29.2 2.3
286 1 9 0 41.063 82.126 0.367 3.13 4 36.4 3.5
287 0 4 4 41.22 82.44 0.368 3.11 4 6.7 0.1
288 6 2 -3 41.305 82.61 0.369 3.11 4 51.9 7.1
289 1 7 -3 41.355 82.71 0.369 3.1 4 31.6 2.6
290 4 7 -2 41.505 83.01 0.37 3.09 4 58.8 9.0
291 5 1 2 41.508 83.016 0.37 3.09 4 7.4 0.1
292 6 4 -2 41.58 83.159 0.371 3.08 4 17.2 0.8
293 2 7 -3 41.65 83.3 0.371 3.07 4 19.3 1.0
294 5 1 -4 41.678 83.356 0.372 3.07 4 69.2 12.4
295 1 3 4 41.722 83.444 0.372 3.06 4 16.6 0.7
296 0 9 1 41.731 83.462 0.372 3.06 4 7.3 0.1
297 1 9 -1 41.829 83.658 0.373 3.05 4 68.6 12.2
298 4 6 -3 41.932 83.864 0.374 3.04 4 11.2 0.3
299 5 6 0 41.937 83.873 0.374 3.04 4 16.3 0.7
300 5 6 -2 41.993 83.986 0.374 3.04 4 21.0 1.1
301 6 0 1 41.994 83.989 0.374 3.04 2 62.6 5.1
302 1 8 2 42.029 84.057 0.374 3.04 4 20.1 1.0
303 3 4 3 42.254 84.508 0.376 3.02 4 5.9 0.1
304 0 7 3 42.258 84.515 0.376 3.02 4 27.5 1.9
305 6 1 1 42.294 84.587 0.376 3.01 4 61.3 9.6
306 2 5 -4 42.309 84.618 0.376 3.01 4 41.5 4.4
307 4 5 2 42.315 84.631 0.376 3.01 4 40.1 4.1
308 5 5 1 42.405 84.81 0.377 3.0 4 15.7 0.6
309 5 2 2 42.407 84.813 0.377 3.0 4 15.8 0.6
310 1 5 -4 42.515 85.03 0.378 2.99 4 66.8 11.3
311 5 5 -3 42.518 85.036 0.378 2.99 4 20.2 1.0
312 6 4 0 42.523 85.046 0.378 2.99 4 26.9 1.8
313 5 2 -4 42.576 85.152 0.378 2.99 4 33.0 2.8
314 4 4 -4 42.788 85.577 0.38 2.97 4 11.7 0.3
315 6 3 -3 42.803 85.605 0.38 2.97 4 0.3 0.0
316 3 8 -2 42.812 85.623 0.38 2.97 4 7.7 0.1
317 2 0 4 42.819 85.638 0.38 2.97 2 56.2 4.0
318 1 9 1 42.828 85.655 0.38 2.97 4 45.1 5.1
319 2 9 0 42.858 85.715 0.38 2.97 4 26.7 1.8
320 2 1 4 43.117 86.235 0.382 2.95 4 30.8 2.4
321 2 9 -1 43.121 86.242 0.382 2.94 4 1.3 0.0
322 3 7 -3 43.138 86.276 0.382 2.94 4 48.3 5.8
323 4 0 3 43.145 86.29 0.382 2.94 2 20.3 0.5
324 6 2 1 43.19 86.38 0.383 2.94 4 20.6 1.1
325 3 5 -4 43.297 86.593 0.383 2.93 4 43.3 4.7
326 4 1 3 43.443 86.887 0.384 2.92 4 1.0 0.0
327 6 5 -1 43.48 86.96 0.385 2.92 4 26.4 1.7
328 3 8 1 43.517 87.033 0.385 2.92 4 37.6 3.5
329 7 1 -1 43.564 87.129 0.385 2.91 4 57.8 8.3
330 4 7 1 43.708 87.417 0.386 2.9 4 25.9 1.6
331 2 6 3 43.751 87.501 0.387 2.9 4 28.2 2.0
332 1 4 4 43.814 87.628 0.387 2.9 4 48.3 5.7
333 7 1 -2 43.855 87.711 0.387 2.89 4 9.2 0.2
334 5 3 2 43.899 87.798 0.388 2.89 4 32.9 2.6
335 0 5 4 43.912 87.823 0.388 2.89 4 19.5 0.9
336 2 2 4 44.012 88.024 0.388 2.88 4 46.3 5.3
337 5 3 -4 44.068 88.137 0.389 2.88 4 4.3 0.0
338 4 8 -1 44.2 88.399 0.39 2.87 4 79.6 15.4
339 6 5 -2 44.269 88.537 0.39 2.87 4 11.7 0.3
340 3 7 2 44.312 88.623 0.39 2.87 4 23.0 1.3
341 4 2 3 44.338 88.675 0.391 2.86 4 52.7 6.7
342 1 7 3 44.348 88.696 0.391 2.86 4 22.0 1.2
343 7 2 -1 44.458 88.917 0.392 2.86 4 41.6 4.2
344 5 7 -1 44.586 89.172 0.392 2.85 4 25.9 1.6
345 6 3 1 44.681 89.362 0.393 2.84 4 33.2 2.7
346 7 2 -2 44.749 89.499 0.394 2.84 4 29.3 2.1
347 2 8 2 44.812 89.625 0.394 2.84 4 31.5 2.4
348 6 4 -3 44.89 89.78 0.395 2.83 4 33.3 2.7
349 4 8 0 44.931 89.863 0.395 2.83 4 9.2 0.2
350 3 5 3 44.939 89.878 0.395 2.83 4 50.2 6.0
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (angs.):
No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si)
( degree ) (angstrem) *100 *100
1 1 1 0 7.17 14.34 7.16651 6.7 1.4 1.4 5.6
2 0 2 0 8.292 16.583 6.2025 122.7 26.0 26.1 5.6
3 0 0 1 8.518 17.036 6.03875 76.3 16.2 16.2 5.6
4 0 1 1 9.482 18.964 5.42959 179.0 37.9 38.0 5.6
5 1 1 -1 9.778 19.555 5.26702 45.8 9.7 9.7 5.6
6 1 2 0 10.17 20.339 5.0659 93.4 19.8 19.8 5.6
7 2 0 0 11.756 23.513 4.38995 107.2 22.7 22.7 5.6
8 0 2 1 11.931 23.861 4.32678 88.4 18.7 18.7 5.6
9 1 2 -1 12.169 24.339 4.24315 137.9 29.2 29.2 5.6
10 2 0 -1 12.398 24.797 4.16595 472.5 100.0 100.0 5.6
11 2 1 0 12.482 24.964 4.13845 113.9 24.1 24.1 5.6
12 2 1 -1 13.091 26.181 3.9492 38.6 8.2 8.2 5.6
13 1 3 0 13.834 27.667 3.74089 342.5 72.5 72.3 5.6
14 1 2 1 14.394 28.787 3.59827 38.7 8.2 8.2 5.6
15 2 2 0 14.455 28.91 3.58326 28.5 6.0 6.0 5.6
16 2 2 -1 14.99 29.979 3.45829 17.4 3.7 3.7 5.6
17 0 3 1 15.199 30.397 3.4118 72.9 15.4 15.4 5.6
18 1 3 -1 15.39 30.78 3.37034 73.2 15.5 15.4 5.6
19 2 0 1 16.515 33.03 3.14652 36.9 7.8 7.8 5.6
20 0 4 0 16.763 33.527 3.10125 49.4 10.4 10.4 5.7
21 1 1 -2 17.051 34.102 3.05042 328.4 69.5 69.0 5.7
22 2 3 -1 17.745 35.49 2.93477 36.9 7.8 7.7 5.7
23 2 0 -2 17.909 35.819 2.90871 32.2 6.8 6.7 5.7
24 3 1 0 18.302 36.603 2.84843 31.5 6.7 6.6 5.7
25 2 1 -2 18.412 36.824 2.8319 13.9 3.0 2.9 5.7
26 2 2 1 18.588 37.175 2.80609 182.0 38.5 38.1 5.7
27 1 4 -1 19.077 38.155 2.73667 13.8 2.9 2.9 5.7
28 3 2 -1 19.38 38.76 2.69553 29.8 6.3 6.2 5.7
29 3 2 0 19.752 39.503 2.64679 5.9 1.2 1.2 5.7
30 2 2 -2 19.855 39.711 2.63351 5.5 1.2 1.1 5.7
31 1 1 2 20.329 40.657 2.57468 5.2 1.1 1.1 5.7
32 1 4 1 20.634 41.268 2.53824 12.3 2.6 2.6 5.7
33 2 4 0 20.679 41.358 2.53295 26.9 5.7 5.6 5.7
34 2 3 1 20.929 41.858 2.504 41.7 8.8 8.7 5.7
35 0 3 2 21.519 43.038 2.43848 18.8 4.0 3.9 5.7
36 3 3 -1 21.649 43.299 2.42449 147.1 31.1 30.6 5.7
37 3 3 0 21.989 43.979 2.38884 17.4 3.7 3.6 5.7
38 2 3 -2 22.084 44.169 2.37906 6.9 1.5 1.4 5.7
39 0 5 1 22.94 45.88 2.29487 10.8 2.3 2.2 5.7
40 1 3 2 23.756 47.512 2.22036 10.0 2.1 2.1 5.7
41 2 4 1 23.889 47.778 2.20875 92.7 19.6 19.2 5.7
42 0 4 2 24.422 48.844 2.16339 78.6 16.6 16.3 5.7
43 2 5 0 24.464 48.927 2.15992 7.2 1.5 1.5 5.7
44 3 4 -1 24.54 49.08 2.1536 6.2 1.3 1.3 5.7
45 2 5 -1 24.81 49.621 2.13162 23.4 5.0 4.8 5.7
46 3 4 0 24.849 49.698 2.1285 26.5 5.6 5.5 5.7
47 2 4 -2 24.936 49.872 2.12157 30.5 6.4 6.3 5.7
48 4 2 0 25.612 51.223 2.06923 67.1 14.2 13.8 5.8
49 2 1 -3 25.995 51.991 2.04076 10.8 2.3 2.2 5.8
50 0 0 3 26.382 52.765 2.01292 29.2 6.2 6.0 5.8
51 4 2 -2 26.935 53.87 1.9746 14.2 3.0 2.9 5.8
52 0 6 1 27.212 54.424 1.95603 17.6 3.7 3.6 5.8
53 2 5 1 27.33 54.66 1.94823 16.3 3.4 3.3 5.8
54 3 4 -2 27.435 54.871 1.94133 5.4 1.1 1.1 5.8
55 3 1 -3 27.831 55.662 1.91587 55.9 11.8 11.5 5.8
56 3 5 -1 27.923 55.846 1.91007 32.3 6.8 6.6 5.8
57 3 5 0 28.206 56.411 1.89249 22.1 4.7 4.5 5.8
58 1 6 1 28.533 57.066 1.87257 6.9 1.5 1.4 5.8
59 1 3 -3 28.562 57.125 1.87081 27.1 5.7 5.5 5.8
60 2 6 -1 28.88 57.76 1.85197 24.7 5.2 5.0 5.8
61 2 3 -3 28.909 57.818 1.85027 35.5 7.5 7.3 5.8
62 4 4 -1 29.097 58.194 1.83937 7.2 1.5 1.5 5.8
63 3 1 2 29.228 58.457 1.83181 4.9 1.0 1.0 5.8
64 1 1 3 29.271 58.542 1.82937 20.1 4.3 4.1 5.8
65 4 2 1 29.568 59.137 1.81262 31.7 6.7 6.5 5.8
66 0 3 3 29.618 59.236 1.80986 16.5 3.5 3.4 5.8
67 2 4 2 29.812 59.625 1.79914 20.3 4.3 4.1 5.8
68 4 4 0 29.95 59.9 1.79163 24.8 5.2 5.1 5.8
69 1 2 3 30.308 60.615 1.77247 5.3 1.1 1.1 5.8
70 3 5 -2 30.597 61.194 1.7573 15.7 3.3 3.2 5.8
71 3 3 -3 30.628 61.257 1.75567 4.9 1.0 1.0 5.8
72 5 1 0 30.961 61.922 1.73865 39.0 8.2 7.9 5.8
73 2 6 1 31.176 62.351 1.72787 16.6 3.5 3.4 5.8
74 2 4 -3 31.312 62.625 1.7211 20.0 4.2 4.1 5.8
75 3 5 1 31.394 62.788 1.71708 15.8 3.3 3.2 5.9
76 0 6 2 31.623 63.247 1.7059 14.1 3.0 2.9 5.9
77 3 3 2 31.95 63.899 1.6903 21.2 4.5 4.3 5.9
78 1 3 3 31.99 63.98 1.68839 16.7 3.5 3.4 5.9
79 2 6 -2 32.058 64.117 1.68517 14.3 3.0 2.9 5.9
80 5 3 -1 32.254 64.508 1.67603 5.0 1.1 1.0 5.9
81 1 7 1 32.945 65.89 1.64474 15.4 3.3 3.1 5.9
82 2 7 -1 33.264 66.529 1.63073 5.7 1.2 1.1 5.9
83 1 6 2 33.377 66.754 1.62586 5.1 1.1 1.0 5.9
84 4 4 1 33.578 67.157 1.61724 21.1 4.5 4.2 5.9
85 5 3 -2 33.662 67.324 1.61369 8.8 1.9 1.8 5.9
86 2 2 3 33.947 67.893 1.60177 7.1 1.5 1.4 5.9
87 4 5 -2 34.104 68.207 1.59528 7.0 1.5 1.4 5.9
88 2 0 -4 34.642 69.283 1.57353 12.7 2.7 2.6 5.9
89 4 1 2 34.966 69.932 1.56076 6.4 1.3 1.3 5.9
90 5 1 1 35.061 70.122 1.55707 7.3 1.5 1.5 5.9
91 5 1 -3 35.181 70.362 1.55245 6.1 1.3 1.2 5.9
92 1 7 -2 35.398 70.796 1.54415 7.3 1.6 1.5 5.9
93 4 6 -1 35.696 71.392 1.53296 13.1 2.8 2.6 5.9
94 4 4 -3 35.824 71.648 1.52822 24.3 5.2 4.9 5.9
95 2 2 -4 35.905 71.811 1.52521 14.6 3.1 2.9 5.9
96 5 2 1 36.006 72.012 1.52153 4.9 1.0 1.0 5.9
97 2 6 2 36.34 72.681 1.50943 9.7 2.0 1.9 6.0
98 0 8 1 36.552 73.104 1.5019 8.0 1.7 1.6 6.0
99 3 2 -4 36.936 73.872 1.48848 8.7 1.8 1.7 6.0
100 1 5 3 37.099 74.198 1.48287 5.9 1.3 1.2 6.0
101 1 7 2 37.48 74.959 1.46999 24.4 5.2 4.8 6.0
102 4 6 -2 37.558 75.116 1.46738 13.9 2.9 2.8 6.0
103 1 3 -4 37.672 75.344 1.46359 12.9 2.7 2.6 6.0
104 3 1 3 37.712 75.423 1.46228 11.1 2.4 2.2 6.0
105 4 0 -4 37.953 75.907 1.45436 5.0 1.1 1.0 6.0
106 2 8 -1 37.988 75.977 1.45322 5.3 1.1 1.1 6.0
107 0 6 3 38.329 76.659 1.44226 4.9 1.0 1.0 6.0
108 3 3 -4 38.475 76.95 1.43763 7.2 1.5 1.4 6.0
109 5 5 -2 38.671 77.341 1.4315 13.8 2.9 2.7 6.0
110 6 2 0 38.905 77.811 1.42422 8.0 1.7 1.6 6.0
111 3 7 1 39.005 78.011 1.42115 16.7 3.5 3.3 6.0
112 4 2 -4 39.176 78.352 1.41595 5.0 1.1 1.0 6.0
113 3 6 2 40.42 80.839 1.37953 14.5 3.1 2.8 6.1
114 1 6 3 40.457 80.913 1.37848 9.3 2.0 1.8 6.1
115 6 2 -3 41.305 82.61 1.3551 7.1 1.5 1.4 6.1
116 4 7 -2 41.505 83.01 1.34975 9.2 1.9 1.8 6.1
117 5 1 -4 41.678 83.356 1.34517 12.4 2.6 2.4 6.1
118 1 9 -1 41.829 83.658 1.3412 12.2 2.6 2.4 6.1
119 6 0 1 41.994 83.989 1.3369 6.2 1.3 1.2 6.1
120 6 1 1 42.294 84.587 1.3292 18.1 3.8 3.5 6.1
121 1 5 -4 42.515 85.03 1.3236 14.2 3.0 2.8 6.1
122 1 9 1 42.828 85.655 1.31578 10.9 2.3 2.1 6.1
123 3 7 -3 43.138 86.276 1.30816 8.7 1.8 1.7 6.1
124 7 1 -1 43.564 87.129 1.29788 8.3 1.7 1.6 6.2
125 1 4 4 43.814 87.628 1.29198 5.7 1.2 1.1 6.2
126 2 2 4 44.012 88.024 1.28734 5.3 1.1 1.0 6.2
127 4 8 -1 44.2 88.399 1.28301 15.4 3.3 3.0 6.2
128 4 2 3 44.338 88.675 1.27984 9.2 1.9 1.8 6.2
129 3 5 3 44.939 89.878 1.2663 6.0 1.3 1.2 6.2
Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)
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