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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ILVAITE
17, t-ilvaite, Al, Mn, f-ilvaite, DN
Ca(Fe'',Mn)(2)(Fe''',Al)Si(2)O(9)H
Monoclinic P 2(1)/a Z = 4
R =0.0178 NR =1739
8 .12 .1997
Ref.Str.:
Carrozzini B. (1994)
* Eur. J. Mineral., 6, 465-479
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 13.012 alpha = 90.0
b = 8.809 beta = 90.02
c = 5.849 gamma = 90.0
Unit cell volume (cub. angs.) = 670.43
Molar volume ( cub.cm/mol.) = 100.96
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.7445 0.0619 0.7499 2.42 H = 1.00
2 0.8902 0.0507 0.0077 0.57 Fe = 0.49, Fe = 0.0
3 0.8901 0.0509 0.4923 0.6 Fe = 0.96, Al = 0.04
4 0.9408 0.7401 0.2498 0.61 Fe = 0.92, Mn = 0.08
5 0.8128 0.3702 0.7504 0.64 Ca = 1.00
6 0.9595 0.3689 0.2499 0.42 Si = 1.00
7 0.6794 0.2272 0.2503 0.43 Si = 1.00
8 0.01 0.0299 0.7487 0.9 O = 1.00
9 0.9362 0.272 0.017 0.62 O = 1.00
10 0.9361 0.2719 0.4829 0.59 O = 1.00
11 0.7774 0.1097 0.2505 0.63 O = 1.00
12 0.6709 0.3295 0.0183 0.64 O = 1.00
13 0.6708 0.33 0.4816 0.63 O = 1.00
14 0.5848 0.1009 0.2503 0.58 O = 1.00
15 0.6017 0.0257 0.7503 0.8 O = 1.00
16 0.7984 0.1093 0.749 0.63 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.7445 0.0619 0.7499
2 2 0.8902 0.0507 0.0077
3 3 0.8901 0.0509 0.4923
4 4 0.9408 0.7401 0.2498
5 5 0.8128 0.3702 0.7504
6 6 0.9595 0.3689 0.2499
7 7 0.6794 0.2272 0.2503
8 8 0.01 0.0299 0.7487
9 9 0.9362 0.272 0.017
10 10 0.9361 0.2719 0.4829
11 11 0.7774 0.1097 0.2505
12 12 0.6709 0.3295 0.0183
13 13 0.6708 0.33 0.4816
14 14 0.5848 0.1009 0.2503
15 15 0.6017 0.0257 0.7503
16 16 0.7984 0.1093 0.749
17 1 0.2555 0.9381 0.2501
18 2 0.1098 0.9493 0.9923
19 3 0.1099 0.9491 0.5077
20 4 0.0592 0.2599 0.7502
21 5 0.1872 0.6298 0.2496
22 6 0.0405 0.6311 0.7501
23 7 0.3206 0.7728 0.7497
24 8 0.99 0.9701 0.2513
25 9 0.0638 0.728 0.983
26 10 0.0639 0.7281 0.5171
27 11 0.2226 0.8903 0.7495
28 12 0.3291 0.6705 0.9817
29 13 0.3292 0.67 0.5184
30 14 0.4152 0.8991 0.7497
31 15 0.3983 0.9743 0.2497
32 16 0.2016 0.8907 0.251
33 1 0.2445 0.4381 0.7499
34 2 0.3902 0.4493 0.0077
35 3 0.3901 0.4491 0.4923
36 4 0.4408 0.7599 0.2498
37 5 0.3128 0.1298 0.7504
38 6 0.4595 0.1311 0.2499
39 7 0.1794 0.2728 0.2503
40 8 0.51 0.4701 0.7487
41 9 0.4362 0.228 0.017
42 10 0.4361 0.2281 0.4829
43 11 0.2774 0.3903 0.2505
44 12 0.1709 0.1705 0.0183
45 13 0.1708 0.17 0.4816
46 14 0.0848 0.3991 0.2503
47 15 0.1017 0.4743 0.7503
48 16 0.2984 0.3907 0.749
49 1 0.7555 0.5619 0.2501
50 2 0.6098 0.5507 0.9923
51 3 0.6099 0.5509 0.5077
52 4 0.5592 0.2401 0.7502
53 5 0.6872 0.8702 0.2496
54 6 0.5405 0.8689 0.7501
55 7 0.8206 0.7272 0.7497
56 8 0.49 0.5299 0.2513
57 9 0.5638 0.772 0.983
58 10 0.5639 0.7719 0.5171
59 11 0.7226 0.6097 0.7495
60 12 0.8291 0.8295 0.9817
61 13 0.8292 0.83 0.5184
62 14 0.9152 0.6009 0.7497
63 15 0.8983 0.5257 0.2497
64 16 0.7016 0.6093 0.251
X-ray density (g/cm cub.) = 3.75
MU (1/cm) = 243.77 Mass attenuation coefficient (cm**2/g) = 64.928
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 H 1.632 1
0.8162 16
2 Fe ,Fe 2.592 6
2.1818 8
2.04 9
2.1078 11
1.9954 16
2.0541 8
2.11 12
3 Fe ,Al 2.592 6
2.1716 8
2.0375 10
2.1018 11
1.9859 16
2.0456 8
2.1066 13
4 Fe ,Mn 2.724 6
2.1248 8
2.2383 9
2.2404 10
2.2782 12
2.2816 13
1.9679 15
5 Ca 2.88 7
2.3992 9
2.4028 10
2.4485 12
2.4514 13
2.3059 16
2.4143 11
2.4301 14
6 Si 2.1 4
1.6358 9
1.6372 10
1.652 14
1.5944 15
7 Si 2.1 4
1.6424 11
1.6327 12
1.6319 13
1.6592 14
8 O 3.264 12
2.8168 9
2.808 10
2.8408 16
2.9979 8
2.9679 8
3.0725 9
3.0652 10
3.0274 11
2.8985 12
2.8886 13
3.2429 12
3.2323 13
9 O 3.264 10
2.8168 8
2.725 10
3.124 10
2.8602 11
2.7793 16
3.0725 8
3.1821 12
2.6177 14
3.2014 15
2.6628 15
10 O 3.264 10
2.808 8
3.124 9
2.725 9
2.8551 11
2.7724 16
3.0652 8
3.1831 13
2.6176 14
3.204 15
2.6647 15
11 O 3.264 10
2.8602 9
2.8551 10
2.7409 12
2.742 13
2.5073 14
2.9284 16
2.9461 16
3.0274 8
3.0029 12
2.9966 13
12 O 3.264 11
2.7409 11
2.7098 13
3.1392 13
2.6745 14
3.2294 15
2.9996 16
2.8985 8
3.1821 9
3.2429 8
3.0029 11
2.8437 16
13 O 3.264 11
2.742 11
3.1392 12
2.7098 12
2.6748 14
3.235 15
2.9968 16
2.8886 8
3.1831 10
3.2323 8
2.9966 11
2.8344 16
14 O 3.264 8
2.5073 11
2.6745 12
2.6748 13
3.0066 15
3.0067 15
2.6707 15
2.6177 9
2.6176 10
15 O 3.264 10
3.2294 12
3.235 13
3.0067 14
3.0066 14
2.6633 16
2.6707 14
3.2014 9
3.204 10
2.6628 9
2.6647 10
16 O 3.264 10
2.8408 8
2.7793 9
2.7724 10
2.9461 11
2.9284 11
2.9996 12
2.9968 13
2.6633 15
2.8437 12
2.8343 13
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 7.043 14.087 0.069 130.06 4 45.7 241.5
2 2 0 0 7.902 15.804 0.077 102.86 2 65.6 196.9
3 0 0 1 8.796 17.593 0.085 82.59 2 47.4 82.5
4 2 1 0 9.841 19.682 0.096 65.55 4 9.9 5.7
5 0 1 1 10.578 21.155 0.103 56.45 4 40.5 82.6
6 1 1 -1 11.303 22.606 0.11 49.17 4 67.4 198.7
7 1 1 1 11.305 22.61 0.11 49.15 4 0.4 0.0
8 0 2 0 11.717 23.434 0.114 45.61 2 45.0 41.1
9 2 0 -1 11.865 23.73 0.115 44.43 2 14.2 4.0
10 2 0 1 11.869 23.738 0.115 44.4 2 2.5 0.1
11 1 2 0 12.38 24.76 0.12 40.64 4 20.1 14.5
12 2 1 -1 13.256 26.513 0.128 35.18 4 43.2 58.5
13 2 1 1 13.26 26.52 0.128 35.16 4 16.1 8.1
14 3 1 0 13.289 26.578 0.128 35.0 4 56.5 99.5
15 2 2 0 14.196 28.392 0.137 30.42 4 13.6 5.0
16 0 2 1 14.727 29.455 0.142 28.13 4 34.5 29.8
17 1 2 -1 15.268 30.536 0.147 26.04 4 52.6 64.0
18 1 2 1 15.27 30.539 0.147 26.03 4 19.7 9.0
19 4 0 0 15.96 31.92 0.154 23.67 2 97.8 100.8
20 3 1 -1 16.024 32.049 0.154 23.46 4 57.4 68.7
21 3 1 1 16.029 32.058 0.154 23.45 4 19.1 7.6
22 2 2 -1 16.797 33.595 0.162 21.19 4 3.2 0.2
23 2 2 1 16.8 33.601 0.162 21.18 4 9.5 1.7
24 3 2 0 16.824 33.648 0.162 21.11 4 47.8 42.9
25 4 1 0 17.044 34.089 0.164 20.52 4 1.1 0.0
26 0 0 2 17.809 35.619 0.171 18.65 2 130.4 141.1
27 1 3 0 18.197 36.393 0.175 17.79 4 122.2 236.4
28 4 0 -1 18.336 36.671 0.176 17.49 2 194.3 294.0
29 4 0 1 18.341 36.683 0.176 17.48 2 268.3 560.0
30 0 1 2 18.8 37.6 0.18 16.56 4 1.7 0.0
31 3 2 -1 19.106 38.211 0.183 15.98 4 97.3 134.7
32 3 2 1 19.11 38.22 0.183 15.97 4 56.4 45.2
33 1 1 -2 19.238 38.476 0.184 15.73 4 144.7 293.3
34 1 1 2 19.241 38.481 0.184 15.73 4 140.5 276.2
35 4 1 -1 19.303 38.606 0.185 15.62 4 10.3 1.5
36 4 1 1 19.308 38.617 0.185 15.61 4 1.0 0.0
37 2 3 0 19.524 39.049 0.187 15.23 4 173.5 407.9
38 2 0 -2 19.59 39.18 0.187 15.12 2 6.9 0.3
39 2 0 2 19.595 39.19 0.187 15.11 2 0.1 0.0
40 0 3 1 19.929 39.857 0.191 14.55 4 27.2 9.5
41 4 2 0 19.988 39.977 0.191 14.45 4 71.2 65.2
42 1 3 -1 20.347 40.694 0.194 13.89 4 32.8 13.3
43 1 3 1 20.348 40.696 0.194 13.89 4 66.8 55.2
44 2 1 -2 20.507 41.014 0.196 13.65 4 77.0 72.1
45 2 1 2 20.512 41.025 0.196 13.64 4 77.3 72.5
46 5 1 0 21.001 42.003 0.2 12.94 4 47.4 25.9
47 0 2 2 21.539 43.078 0.205 12.23 4 90.3 88.7
48 2 3 -1 21.562 43.125 0.205 12.2 4 85.8 80.0
49 2 3 1 21.565 43.129 0.205 12.2 4 146.2 232.1
50 3 3 0 21.584 43.167 0.206 12.17 4 27.9 8.4
51 1 2 -2 21.931 43.862 0.209 11.75 4 2.7 0.1
52 1 2 2 21.934 43.867 0.209 11.74 4 0.1 0.0
53 4 2 -1 21.99 43.979 0.209 11.68 4 137.5 196.5
54 4 2 1 21.994 43.989 0.209 11.67 4 82.3 70.3
55 3 1 -2 22.491 44.983 0.214 11.1 4 95.0 89.0
56 3 1 2 22.498 44.997 0.214 11.09 4 101.6 101.8
57 5 1 -1 22.93 45.86 0.218 10.62 4 56.1 29.8
58 5 1 1 22.936 45.872 0.218 10.62 4 9.5 0.9
59 2 2 -2 23.078 46.157 0.219 10.47 4 18.3 3.1
60 2 2 2 23.083 46.166 0.219 10.46 4 12.4 1.4
61 3 3 -1 23.475 46.95 0.223 10.07 4 28.3 7.2
62 3 3 1 23.479 46.957 0.223 10.07 4 47.9 20.5
63 5 2 0 23.529 47.059 0.223 10.02 4 7.4 0.5
64 0 4 0 23.964 47.927 0.227 9.61 2 39.6 6.7
65 4 3 0 24.228 48.455 0.229 9.38 4 31.3 8.2
66 4 0 -2 24.281 48.561 0.23 9.33 2 149.2 92.4
67 4 0 2 24.29 48.579 0.23 9.32 2 151.4 95.0
68 1 4 0 24.326 48.653 0.23 9.29 4 117.0 113.2
69 6 0 0 24.359 48.717 0.231 9.26 2 46.8 9.0
70 3 2 -2 24.9 49.8 0.235 8.81 4 55.0 23.8
71 3 2 2 24.906 49.813 0.235 8.8 4 53.6 22.5
72 4 1 -2 25.059 50.119 0.237 8.68 4 165.9 212.6
73 4 1 2 25.068 50.136 0.237 8.68 4 163.6 206.5
74 6 1 0 25.136 50.271 0.237 8.62 4 5.3 0.2
75 5 2 -1 25.307 50.613 0.239 8.49 4 31.8 7.6
76 5 2 1 25.312 50.624 0.239 8.49 4 18.9 2.7
77 2 4 0 25.391 50.782 0.24 8.43 4 116.9 102.5
78 0 3 2 25.573 51.147 0.241 8.29 4 2.5 0.0
79 0 4 1 25.721 51.442 0.243 8.18 4 9.7 0.7
80 1 3 -2 25.918 51.837 0.244 8.04 4 19.3 2.7
81 1 3 2 25.92 51.841 0.244 8.04 4 22.2 3.5
82 4 3 -1 25.97 51.94 0.245 8.01 4 3.5 0.1
83 4 3 1 25.974 51.948 0.245 8.0 4 24.3 4.2
84 1 4 -1 26.065 52.131 0.246 7.94 4 36.5 9.4
85 1 4 1 26.066 52.133 0.246 7.94 4 5.9 0.2
86 6 0 -1 26.093 52.187 0.246 7.92 2 13.1 0.6
87 6 0 1 26.1 52.199 0.246 7.91 2 50.1 8.8
88 6 1 -1 26.834 53.667 0.252 7.43 4 37.3 9.2
89 6 1 1 26.84 53.68 0.252 7.43 4 19.2 2.4
90 2 3 -2 26.936 53.873 0.253 7.37 4 32.9 7.1
91 2 3 2 26.94 53.881 0.253 7.36 4 32.4 6.9
92 2 4 -1 27.08 54.16 0.254 7.28 4 81.4 42.9
93 2 4 1 27.082 54.164 0.254 7.28 4 77.4 38.8
94 3 4 0 27.098 54.196 0.255 7.27 4 98.7 63.0
95 4 2 -2 27.298 54.596 0.256 7.15 4 69.7 30.9
96 4 2 2 27.306 54.613 0.256 7.14 4 71.8 32.7
97 0 0 3 27.308 54.616 0.256 7.14 2 33.2 3.5
98 5 3 0 27.34 54.68 0.257 7.12 4 24.3 3.7
99 6 2 0 27.37 54.74 0.257 7.1 4 31.7 6.4
100 0 1 3 28.026 56.053 0.263 6.73 4 67.7 27.4
101 5 1 -2 28.104 56.209 0.263 6.69 4 109.5 71.4
102 5 1 2 28.114 56.229 0.263 6.68 4 108.1 69.5
103 1 1 -3 28.35 56.7 0.265 6.56 4 2.1 0.0
104 1 1 3 28.353 56.706 0.265 6.56 4 45.0 11.8
105 3 3 -2 28.578 57.156 0.267 6.44 4 5.9 0.2
106 3 3 2 28.584 57.168 0.267 6.44 4 2.8 0.0
107 2 0 -3 28.613 57.225 0.268 6.42 2 16.8 0.8
108 2 0 3 28.619 57.237 0.268 6.42 2 4.3 0.1
109 3 4 -1 28.716 57.433 0.269 6.37 4 54.3 16.7
110 3 4 1 28.719 57.439 0.269 6.37 4 1.3 0.0
111 5 3 -1 28.948 57.897 0.271 6.26 4 36.2 7.3
112 5 3 1 28.953 57.906 0.271 6.25 4 72.0 28.9
113 6 2 -1 28.977 57.953 0.271 6.24 4 62.3 21.5
114 6 2 1 28.983 57.965 0.271 6.24 4 34.3 6.5
115 2 1 -3 29.31 58.62 0.274 6.08 4 16.8 1.5
116 2 1 3 29.316 58.632 0.274 6.08 4 37.2 7.5
117 4 4 0 29.372 58.744 0.274 6.05 4 48.3 12.6
118 7 1 0 29.458 58.916 0.275 6.01 4 48.4 12.5
119 0 2 3 30.113 60.227 0.28 5.72 4 25.2 3.2
120 5 2 -2 30.188 60.376 0.281 5.69 4 8.5 0.4
121 5 2 2 30.198 60.395 0.281 5.69 4 12.8 0.8
122 1 2 -3 30.423 60.846 0.283 5.6 4 24.6 3.0
123 1 2 3 30.426 60.852 0.283 5.59 4 47.1 11.0
124 0 4 2 30.56 61.12 0.284 5.54 4 47.9 11.3
125 4 3 -2 30.78 61.56 0.286 5.45 4 19.5 1.8
126 4 3 2 30.788 61.576 0.286 5.45 4 14.4 1.0
127 1 5 0 30.819 61.638 0.286 5.44 4 4.3 0.1
128 6 3 0 30.847 61.693 0.287 5.43 4 47.2 10.8
129 1 4 -2 30.867 61.734 0.287 5.42 4 80.3 31.1
130 3 1 -3 30.869 61.738 0.287 5.42 4 29.0 4.1
131 1 4 2 30.869 61.738 0.287 5.42 4 84.5 34.5
132 3 1 3 30.878 61.755 0.287 5.41 4 57.8 16.1
133 6 0 -2 30.89 61.78 0.287 5.41 2 50.3 6.1
134 6 0 2 30.901 61.803 0.287 5.41 2 45.1 4.9
135 4 4 -1 30.913 61.826 0.287 5.4 4 27.4 3.6
136 4 4 1 30.917 61.834 0.287 5.4 4 43.9 9.3
137 7 1 -1 30.995 61.99 0.288 5.37 4 12.2 0.7
138 7 1 1 31.002 62.003 0.288 5.37 4 4.6 0.1
139 2 2 -3 31.343 62.687 0.291 5.24 4 20.3 1.9
140 2 2 3 31.349 62.698 0.291 5.24 4 12.1 0.7
141 7 2 0 31.486 62.971 0.292 5.19 4 158.1 115.4
142 6 1 -2 31.556 63.112 0.293 5.16 4 8.6 0.3
143 6 1 2 31.568 63.135 0.293 5.16 4 9.7 0.4
144 2 5 0 31.734 63.469 0.294 5.1 4 17.0 1.3
145 2 4 -2 31.781 63.561 0.294 5.08 4 35.4 5.7
146 2 4 2 31.784 63.569 0.294 5.08 4 36.7 6.1
147 0 5 1 32.021 64.042 0.296 5.0 4 48.0 10.2
148 5 4 0 32.145 64.291 0.297 4.96 4 31.4 4.4
149 1 5 -1 32.321 64.642 0.299 4.9 4 25.3 2.8
150 1 5 1 32.322 64.643 0.299 4.9 4 23.6 2.4
151 4 0 -3 32.329 64.658 0.299 4.9 2 173.7 65.7
152 4 0 3 32.34 64.681 0.299 4.89 2 115.4 29.0
153 6 3 -1 32.345 64.691 0.299 4.89 4 87.8 33.6
154 6 3 1 32.351 64.702 0.299 4.89 4 130.8 74.5
155 3 2 -3 32.846 65.692 0.303 4.73 4 23.6 2.3
156 3 2 3 32.854 65.709 0.303 4.73 4 56.3 13.3
157 7 2 -1 32.968 65.936 0.304 4.69 4 8.9 0.3
158 7 2 1 32.974 65.948 0.304 4.69 4 27.3 3.1
159 4 1 -3 32.979 65.959 0.304 4.69 4 10.2 0.4
160 4 1 3 32.99 65.981 0.304 4.69 4 3.9 0.1
161 2 5 -1 33.213 66.425 0.306 4.62 4 145.5 87.1
162 2 5 1 33.215 66.429 0.306 4.62 4 85.1 29.8
163 3 5 0 33.229 66.457 0.306 4.62 4 6.9 0.2
164 3 4 -2 33.273 66.546 0.307 4.6 4 93.5 35.8
165 3 4 2 33.278 66.557 0.307 4.6 4 90.4 33.5
166 8 0 0 33.362 66.724 0.307 4.58 2 126.7 32.7
167 0 3 3 33.415 66.83 0.308 4.56 4 21.3 1.8
168 5 3 -2 33.485 66.97 0.308 4.54 4 126.1 64.2
169 5 3 2 33.494 66.989 0.308 4.54 4 124.8 62.9
170 6 2 -2 33.511 67.022 0.309 4.53 4 40.9 6.8
171 6 2 2 33.522 67.044 0.309 4.53 4 37.4 5.7
172 5 4 -1 33.613 67.225 0.309 4.51 4 4.7 0.1
173 5 4 1 33.617 67.235 0.309 4.5 4 13.1 0.7
174 1 3 -3 33.707 67.415 0.31 4.48 4 70.2 19.7
175 1 3 3 33.71 67.42 0.31 4.48 4 44.3 7.8
176 8 1 0 34.002 68.004 0.313 4.4 4 48.7 9.3
177 2 3 -3 34.58 69.161 0.317 4.25 4 121.2 55.5
178 2 3 3 34.586 69.171 0.317 4.25 4 73.9 20.6
179 3 5 -1 34.674 69.347 0.318 4.22 4 20.0 1.5
180 3 5 1 34.676 69.353 0.318 4.22 4 21.9 1.8
181 7 3 0 34.716 69.431 0.318 4.21 4 19.5 1.4
182 8 0 -1 34.802 69.604 0.319 4.19 2 42.5 3.4
183 8 0 1 34.809 69.619 0.319 4.19 2 1.0 0.0
184 4 2 -3 34.893 69.786 0.32 4.17 4 53.3 10.5
185 4 2 3 34.904 69.807 0.32 4.17 4 97.7 35.4
186 4 5 0 35.266 70.532 0.323 4.08 4 10.5 0.4
187 4 4 -2 35.308 70.617 0.323 4.07 4 4.6 0.1
188 4 4 2 35.315 70.631 0.323 4.07 4 3.7 0.1
189 6 4 0 35.37 70.74 0.324 4.06 4 71.5 18.4
190 7 1 -2 35.383 70.767 0.324 4.06 4 8.9 0.3
191 7 1 2 35.396 70.792 0.324 4.05 4 3.2 0.0
192 8 1 -1 35.43 70.86 0.324 4.04 4 55.5 11.1
193 8 1 1 35.437 70.874 0.324 4.04 4 42.4 6.5
194 5 1 -3 35.596 71.193 0.325 4.01 4 6.8 0.2
195 5 1 3 35.61 71.22 0.325 4.0 4 46.9 7.8
196 8 2 0 35.89 71.78 0.328 3.94 4 189.5 126.0
197 3 3 -3 36.014 72.029 0.329 3.92 4 28.9 2.9
198 3 3 3 36.022 72.045 0.329 3.91 4 12.2 0.5
199 7 3 -1 36.131 72.262 0.33 3.89 4 15.3 0.8
200 7 3 1 36.137 72.275 0.33 3.89 4 10.9 0.4
201 0 5 2 36.349 72.699 0.331 3.85 4 2.7 0.0
202 1 5 -2 36.632 73.263 0.334 3.79 4 16.2 0.9
203 1 5 2 36.633 73.267 0.334 3.79 4 16.6 0.9
204 6 3 -2 36.652 73.305 0.334 3.79 4 192.9 125.3
205 6 3 2 36.663 73.326 0.334 3.78 4 195.5 128.7
206 4 5 -1 36.674 73.348 0.334 3.78 4 40.6 5.6
207 4 5 1 36.677 73.355 0.334 3.78 4 19.5 1.3
208 6 4 -1 36.775 73.551 0.335 3.76 4 25.6 2.2
209 6 4 1 36.781 73.561 0.335 3.76 4 34.2 3.9
210 7 2 -2 37.241 74.481 0.338 3.68 4 8.0 0.2
211 7 2 2 37.253 74.506 0.338 3.67 4 7.3 0.2
212 8 2 -1 37.286 74.573 0.339 3.67 4 12.5 0.5
213 8 2 1 37.293 74.586 0.339 3.67 4 20.6 1.4
214 5 2 -3 37.45 74.899 0.34 3.64 4 15.4 0.8
215 5 2 3 37.463 74.925 0.34 3.64 4 25.5 2.1
216 2 5 -2 37.475 74.95 0.34 3.63 4 217.8 153.4
217 2 5 2 37.479 74.957 0.34 3.63 4 219.0 155.0
218 0 6 0 37.534 75.069 0.341 3.62 2 92.3 13.7
219 0 0 4 37.713 75.425 0.342 3.59 2 354.4 200.8
220 0 4 3 37.787 75.574 0.343 3.58 4 7.7 0.2
221 5 5 0 37.814 75.628 0.343 3.57 4 17.1 0.9
222 1 6 0 37.814 75.628 0.343 3.57 4 91.8 26.8
223 5 4 -2 37.854 75.708 0.343 3.57 4 31.5 3.1
224 5 4 2 37.863 75.725 0.343 3.57 4 36.5 4.2
225 4 3 -3 37.985 75.97 0.344 3.55 4 33.6 3.6
226 4 3 3 37.995 75.991 0.344 3.54 4 15.6 0.8
227 1 4 -3 38.065 76.13 0.345 3.53 4 5.6 0.1
228 1 4 3 38.068 76.135 0.345 3.53 4 39.3 4.8
229 6 0 -3 38.084 76.167 0.345 3.53 2 50.3 4.0
230 6 0 3 38.099 76.198 0.345 3.53 2 19.9 0.6
231 0 1 4 38.321 76.643 0.347 3.49 4 1.1 0.0
232 1 1 -4 38.598 77.195 0.349 3.45 4 28.9 2.6
233 1 1 4 38.601 77.202 0.349 3.45 4 22.1 1.5
234 2 6 0 38.65 77.299 0.349 3.44 4 41.7 5.3
235 6 1 -3 38.69 77.381 0.349 3.44 4 19.5 1.2
236 6 1 3 38.706 77.412 0.35 3.43 4 34.2 3.6
237 2 0 -4 38.823 77.646 0.35 3.42 2 44.5 3.0
238 9 1 0 38.825 77.651 0.35 3.41 4 112.6 38.5
239 2 0 4 38.83 77.659 0.35 3.41 2 33.3 1.7
240 3 5 -2 38.868 77.735 0.351 3.41 4 46.8 6.6
241 3 5 2 38.873 77.745 0.351 3.41 4 46.4 6.5
242 2 4 -3 38.898 77.795 0.351 3.4 4 41.2 5.2
243 2 4 3 38.903 77.805 0.351 3.4 4 44.2 5.9
244 0 6 1 38.913 77.825 0.351 3.4 4 9.6 0.3
245 8 3 0 38.951 77.903 0.351 3.4 4 12.8 0.5
246 8 0 -2 38.989 77.977 0.352 3.39 2 146.7 32.5
247 8 0 2 39.002 78.005 0.352 3.39 2 150.2 34.0
248 7 4 0 39.027 78.054 0.352 3.39 4 81.4 20.0
249 5 5 -1 39.187 78.374 0.353 3.36 4 13.1 0.5
250 1 6 -1 39.189 78.378 0.353 3.36 4 12.4 0.5
251 1 6 1 39.19 78.38 0.353 3.36 4 45.1 6.1
252 5 5 1 39.191 78.383 0.353 3.36 4 14.4 0.6
253 2 1 -4 39.426 78.852 0.355 3.33 4 6.8 0.1
254 2 1 4 39.433 78.866 0.355 3.33 4 5.8 0.1
255 8 1 -2 39.591 79.183 0.356 3.31 4 29.0 2.5
256 8 1 2 39.605 79.21 0.356 3.31 4 28.5 2.4
257 2 6 -1 40.015 80.031 0.359 3.25 4 10.9 0.3
258 2 6 1 40.017 80.034 0.359 3.25 4 7.6 0.2
259 3 6 0 40.03 80.061 0.36 3.25 4 82.9 19.9
260 0 2 4 40.13 80.261 0.36 3.24 4 24.6 1.7
261 9 1 -1 40.187 80.373 0.361 3.23 4 4.1 0.0
262 9 1 1 40.194 80.388 0.361 3.23 4 55.2 8.7
263 7 3 -2 40.267 80.535 0.361 3.22 4 7.2 0.1
264 3 4 -3 40.275 80.549 0.361 3.22 4 3.8 0.0
265 7 3 2 40.279 80.559 0.361 3.22 4 4.6 0.1
266 3 4 3 40.282 80.565 0.361 3.22 4 48.6 6.8
267 8 3 -1 40.312 80.624 0.362 3.22 4 4.2 0.1
268 8 3 1 40.319 80.637 0.362 3.22 4 26.2 2.0
269 7 4 -1 40.387 80.775 0.362 3.21 4 32.0 2.9
270 7 4 1 40.393 80.787 0.362 3.21 4 19.2 1.1
271 1 2 -4 40.403 80.806 0.362 3.21 4 8.1 0.2
272 1 2 4 40.407 80.813 0.362 3.21 4 13.8 0.5
273 5 3 -3 40.471 80.943 0.363 3.2 4 67.8 13.1
274 5 3 3 40.484 80.968 0.363 3.2 4 39.4 4.4
275 6 2 -3 40.495 80.99 0.363 3.19 4 10.4 0.3
276 6 2 3 40.51 81.021 0.363 3.19 4 32.9 3.1
277 9 2 0 40.628 81.256 0.364 3.18 4 15.4 0.7
278 4 5 -2 40.794 81.587 0.365 3.16 4 54.5 8.4
279 3 1 -4 40.798 81.597 0.365 3.16 4 27.6 2.1
280 4 5 2 40.8 81.601 0.365 3.16 4 49.4 6.9
281 3 1 4 40.808 81.617 0.365 3.16 4 35.3 3.5
282 6 5 0 40.853 81.705 0.366 3.15 4 152.0 64.8
283 6 4 -2 40.891 81.782 0.366 3.15 4 12.8 0.5
284 6 4 2 40.901 81.803 0.366 3.15 4 11.5 0.4
285 2 2 -4 41.223 82.445 0.368 3.11 4 4.1 0.0
286 2 2 4 41.229 82.459 0.368 3.11 4 11.5 0.4
287 3 6 -1 41.384 82.769 0.37 3.1 4 42.2 4.9
288 8 2 -2 41.386 82.772 0.37 3.1 4 16.0 0.7
289 3 6 1 41.387 82.774 0.37 3.1 4 85.4 20.1
290 8 2 2 41.4 82.799 0.37 3.1 4 13.7 0.5
291 4 6 0 41.945 83.889 0.374 3.04 4 15.2 0.6
292 9 2 -1 41.976 83.951 0.374 3.04 4 11.0 0.3
293 9 2 1 41.983 83.967 0.374 3.04 4 8.6 0.2
294 4 0 -4 42.111 84.222 0.375 3.03 2 56.6 4.3
295 4 0 4 42.125 84.249 0.375 3.03 2 61.0 5.0
296 4 4 -3 42.185 84.371 0.375 3.02 4 28.5 2.2
297 4 4 3 42.196 84.391 0.375 3.02 4 14.9 0.6
298 6 5 -1 42.2 84.4 0.375 3.02 4 87.5 20.6
299 6 5 1 42.205 84.41 0.376 3.02 4 43.8 5.2
300 7 1 -3 42.256 84.511 0.376 3.02 4 21.6 1.2
301 7 1 3 42.273 84.547 0.376 3.01 4 27.8 2.1
302 3 2 -4 42.583 85.165 0.378 2.99 4 32.9 2.9
303 3 2 4 42.593 85.186 0.378 2.99 4 29.0 2.2
304 4 1 -4 42.704 85.409 0.379 2.98 4 5.4 0.1
305 4 1 4 42.718 85.436 0.379 2.98 4 8.1 0.2
306 0 6 2 42.977 85.953 0.381 2.96 4 46.0 5.6
307 0 3 4 43.106 86.212 0.382 2.95 4 4.5 0.1
308 8 4 0 43.13 86.26 0.382 2.94 4 0.9 0.0
309 0 5 3 43.179 86.357 0.383 2.94 4 51.1 6.8
310 5 5 -2 43.243 86.487 0.383 2.94 4 17.3 0.8
311 1 6 -2 43.247 86.494 0.383 2.94 4 13.3 0.5
312 1 6 2 43.249 86.497 0.383 2.94 4 10.2 0.3
313 5 5 2 43.252 86.504 0.383 2.94 4 17.4 0.8
314 4 6 -1 43.288 86.575 0.383 2.93 4 35.1 3.2
315 4 6 1 43.291 86.582 0.383 2.93 4 51.6 6.9
316 1 3 -4 43.376 86.751 0.384 2.93 4 80.6 16.9
317 1 3 4 43.379 86.758 0.384 2.93 4 77.5 15.6
318 10 0 0 43.426 86.851 0.384 2.92 2 47.3 2.9
319 1 5 -3 43.449 86.897 0.384 2.92 4 8.6 0.2
320 1 5 3 43.451 86.902 0.384 2.92 4 10.2 0.3
321 6 3 -3 43.466 86.933 0.385 2.92 4 105.8 29.1
322 6 3 3 43.482 86.963 0.385 2.92 4 70.9 13.1
323 9 3 0 43.598 87.197 0.385 2.91 4 6.6 0.1
324 10 1 0 44.017 88.034 0.388 2.88 4 74.4 14.2
325 7 2 -3 44.032 88.064 0.389 2.88 4 29.1 2.2
326 7 2 3 44.049 88.099 0.389 2.88 4 1.3 0.0
327 2 6 -2 44.059 88.119 0.389 2.88 4 18.3 0.9
328 2 6 2 44.063 88.125 0.389 2.88 4 16.9 0.7
329 2 3 -4 44.187 88.374 0.39 2.87 4 118.3 35.8
330 2 3 4 44.194 88.388 0.39 2.87 4 120.3 37.0
331 9 1 -2 44.225 88.45 0.39 2.87 4 25.2 1.6
332 9 1 2 44.24 88.48 0.39 2.87 4 25.0 1.6
333 2 5 -3 44.26 88.52 0.39 2.87 4 83.8 17.9
334 2 5 3 44.265 88.53 0.39 2.87 4 132.5 44.8
335 8 3 -2 44.349 88.698 0.391 2.86 4 70.8 12.8
336 8 3 2 44.363 88.725 0.391 2.86 4 67.6 11.7
337 7 5 0 44.387 88.774 0.391 2.86 4 38.0 3.7
338 5 6 0 44.387 88.774 0.391 2.86 4 30.1 2.3
339 7 4 -2 44.424 88.848 0.391 2.86 4 23.3 1.4
340 7 4 2 44.436 88.872 0.391 2.86 4 22.9 1.3
341 8 4 -1 44.468 88.936 0.392 2.86 4 28.5 2.1
342 8 4 1 44.475 88.949 0.392 2.86 4 38.9 3.8
343 4 2 -4 44.479 88.958 0.392 2.86 4 46.9 5.6
344 4 2 4 44.492 88.985 0.392 2.86 4 49.3 6.2
345 5 4 -3 44.625 89.251 0.393 2.85 4 12.1 0.4
346 5 4 3 44.638 89.276 0.393 2.85 4 26.9 1.8
347 10 0 -1 44.762 89.524 0.394 2.84 2 88.7 10.0
348 10 0 1 44.77 89.541 0.394 2.84 2 48.3 3.0
349 9 3 -1 44.935 89.87 0.395 2.83 4 67.6 11.5
350 9 3 1 44.943 89.885 0.395 2.83 4 39.1 3.9
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 7.043 14.087 7.29459 241.5 28.3 28.8 5.6
2 2 0 0 7.902 15.804 6.506 196.9 23.0 23.4 5.6
3 0 0 1 8.796 17.593 5.849 82.5 9.7 9.8 5.6
4 0 1 1 10.578 21.155 4.87269 82.6 9.7 9.8 5.6
5 1 1 -1 11.303 22.606 4.56367 198.7 23.3 23.5 5.6
6 0 2 0 11.717 23.434 4.4045 41.1 4.8 4.9 5.6
7 1 2 0 12.38 24.76 4.17197 14.5 1.7 1.7 5.6
8 2 1 -1 13.256 26.513 3.90066 66.6 7.8 7.9 5.6
9 3 1 0 13.289 26.578 3.89122 99.5 11.7 11.8 5.6
10 0 2 1 14.727 29.455 3.51847 29.8 3.5 3.5 5.6
11 1 2 -1 15.268 30.536 3.39667 73.0 8.5 8.6 5.6
12 4 0 0 15.96 31.92 3.253 100.8 11.8 11.9 5.6
13 3 1 -1 16.024 32.049 3.24023 76.4 8.9 9.0 5.6
14 3 2 0 16.824 33.648 3.09043 44.6 5.2 5.2 5.7
15 0 0 2 17.809 35.619 2.9245 141.1 16.5 16.5 5.7
16 1 3 0 18.197 36.393 2.86431 236.4 27.7 27.7 5.7
17 4 0 1 18.341 36.683 2.84248 854.0 100.0 100.0 5.7
18 3 2 -1 19.106 38.211 2.73274 179.9 21.1 21.0 5.7
19 1 1 -2 19.238 38.476 2.71466 569.6 66.7 66.6 5.7
20 2 3 0 19.524 39.049 2.67637 407.9 47.8 47.7 5.7
21 0 3 1 19.929 39.857 2.62421 9.5 1.1 1.1 5.7
22 4 2 0 19.988 39.977 2.61669 65.2 7.6 7.6 5.7
23 1 3 1 20.348 40.696 2.57234 68.6 8.0 8.0 5.7
24 2 1 2 20.512 41.025 2.55263 144.6 16.9 16.9 5.7
25 5 1 0 21.001 42.003 2.49577 25.9 3.0 3.0 5.7
26 2 3 1 21.565 43.129 2.43356 409.2 47.9 47.6 5.7
27 4 2 -1 21.99 43.979 2.38881 266.8 31.2 31.0 5.7
28 3 1 2 22.498 44.997 2.33749 190.9 22.3 22.2 5.7
29 5 1 -1 22.93 45.86 2.2958 30.6 3.6 3.6 5.7
30 3 3 1 23.479 46.957 2.24509 27.7 3.2 3.2 5.7
31 4 0 2 24.29 48.579 2.17445 187.4 21.9 21.7 5.7
32 1 4 0 24.326 48.653 2.17137 113.2 13.3 13.1 5.7
33 6 0 0 24.359 48.717 2.16867 9.0 1.1 1.0 5.7
34 3 2 -2 24.9 49.8 2.12444 46.3 5.4 5.3 5.7
35 4 1 -2 25.059 50.119 2.11177 419.2 49.1 48.4 5.7
36 5 2 -1 25.307 50.613 2.09249 10.3 1.2 1.2 5.8
37 2 4 0 25.391 50.782 2.08599 102.5 12.0 11.8 5.8
38 1 4 -1 26.065 52.131 2.03566 10.3 1.2 1.2 5.8
39 6 0 1 26.1 52.199 2.03316 8.8 1.0 1.0 5.8
40 6 1 -1 26.834 53.667 1.98151 11.6 1.4 1.3 5.8
41 2 3 -2 26.936 53.873 1.97453 14.0 1.6 1.6 5.8
42 3 4 0 27.098 54.196 1.96363 144.8 16.9 16.6 5.8
43 4 2 2 27.306 54.613 1.94978 67.1 7.9 7.7 5.8
44 0 1 3 28.026 56.053 1.9036 27.4 3.2 3.1 5.8
45 5 1 -2 28.104 56.209 1.89875 140.9 16.5 16.1 5.8
46 1 1 3 28.353 56.706 1.88346 11.8 1.4 1.4 5.8
47 3 4 -1 28.716 57.433 1.86162 16.7 2.0 1.9 5.8
48 6 2 -1 28.977 57.953 1.84633 64.2 7.5 7.3 5.8
49 2 1 3 29.316 58.632 1.82683 9.0 1.1 1.0 5.8
50 4 4 0 29.372 58.744 1.82365 12.6 1.5 1.4 5.8
51 7 1 0 29.458 58.916 1.8188 12.5 1.5 1.4 5.8
52 1 2 3 30.426 60.852 1.76623 14.0 1.6 1.6 5.8
53 0 4 2 30.56 61.12 1.75923 11.3 1.3 1.3 5.8
54 1 4 2 30.869 61.738 1.74332 107.4 12.6 12.2 5.8
55 4 4 1 30.917 61.834 1.74089 12.9 1.5 1.5 5.8
56 7 2 0 31.486 62.971 1.71259 115.4 13.5 13.1 5.9
57 2 4 2 31.784 63.569 1.69815 11.8 1.4 1.3 5.9
58 0 5 1 32.021 64.042 1.68693 10.2 1.2 1.2 5.9
59 6 3 -1 32.345 64.691 1.67182 208.0 24.4 23.5 5.9
60 3 2 3 32.854 65.709 1.64876 15.7 1.8 1.8 5.9
61 2 5 -1 33.213 66.425 1.63297 117.1 13.7 13.2 5.9
62 3 4 -2 33.273 66.546 1.63036 69.2 8.1 7.8 5.9
63 8 0 0 33.362 66.724 1.6265 32.7 3.8 3.7 5.9
64 5 3 -2 33.485 66.97 1.62122 133.9 15.7 15.1 5.9
65 1 3 -3 33.707 67.415 1.61178 27.5 3.2 3.1 5.9
66 8 1 0 34.002 68.004 1.59946 9.3 1.1 1.0 5.9
67 2 3 -3 34.58 69.161 1.57597 76.1 8.9 8.5 5.9
68 4 2 3 34.904 69.807 1.5632 46.0 5.4 5.2 5.9
69 6 4 0 35.37 70.74 1.54522 18.8 2.2 2.1 5.9
70 8 1 -1 35.43 70.86 1.54295 17.6 2.1 2.0 5.9
71 8 2 0 35.89 71.78 1.52579 126.0 14.8 14.1 5.9
72 6 3 2 36.663 73.326 1.49799 260.9 30.5 29.1 6.0
73 2 5 2 37.479 74.957 1.47002 310.5 36.4 34.5 6.0
74 0 6 0 37.534 75.069 1.46817 13.7 1.6 1.5 6.0
75 0 0 4 37.713 75.425 1.46225 200.8 23.5 22.3 6.0
76 1 6 0 37.814 75.628 1.45891 26.8 3.1 3.0 6.0
77 1 4 3 38.068 76.135 1.45065 8.8 1.0 1.0 6.0
78 9 1 0 38.825 77.651 1.42669 43.2 5.1 4.8 6.0
79 3 5 -2 38.868 77.735 1.42538 18.3 2.1 2.0 6.0
80 8 0 2 39.002 78.005 1.42124 86.4 10.1 9.5 6.0
81 3 6 0 40.03 80.061 1.39066 19.9 2.3 2.2 6.0
82 9 1 1 40.194 80.388 1.38594 8.7 1.0 1.0 6.0
83 5 3 -3 40.471 80.943 1.37807 17.8 2.1 2.0 6.1
84 4 5 -2 40.794 81.587 1.36907 20.9 2.4 2.3 6.1
85 6 5 0 40.853 81.705 1.36743 64.8 7.6 7.1 6.1
86 3 6 1 41.387 82.774 1.35291 26.2 3.1 2.9 6.1
87 4 0 4 42.125 84.249 1.33353 9.3 1.1 1.0 6.1
88 6 5 1 42.205 84.41 1.33146 28.5 3.3 3.1 6.1
89 4 6 1 43.291 86.582 1.30444 10.2 1.2 1.1 6.1
90 1 3 -4 43.376 86.751 1.3024 32.5 3.8 3.5 6.1
91 6 3 -3 43.466 86.933 1.30022 42.1 4.9 4.5 6.1
92 10 1 0 44.017 88.034 1.28723 16.4 1.9 1.8 6.2
93 2 3 4 44.194 88.388 1.28314 72.7 8.5 7.8 6.2
94 2 5 3 44.265 88.53 1.2815 62.8 7.3 6.7 6.2
95 8 3 -2 44.349 88.698 1.27957 24.4 2.9 2.6 6.2
96 4 2 4 44.492 88.985 1.27631 17.7 2.1 1.9 6.2
97 10 0 -1 44.762 89.524 1.27024 12.9 1.5 1.4 6.2
98 9 3 -1 44.935 89.87 1.2664 15.4 1.8 1.6 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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