Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
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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SOPHIITE
1
Zn(2)[SeO(3)]Cl(2)
Orthorhombic P ccn Z = 8
Pccn
8 .9 .8
Ref.Str.:
Semenova T.F., Rozhdestvenskaya I.V., Filatov S.K., Vergasova L.P. (1992)
* Mineral. Mag., 56, 241-245
R: from Tolbachik Main Fracture Eruption, Kamchatka, Russia.
y(Zn2) corrected. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.251 alpha = 90.0
b = 15.223 beta = 90.0
c = 7.666 gamma = 90.0
Unit cell volume (cub. angs.) = 1196.29
Molar volume ( cub.cm/mol.) = 90.07
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.4942 0.385 0.3493 0.0 Zn = 1.00
2 0.7234 0.4691 0.1016 0.0 Zn = 1.00
3 0.4636 0.5909 0.2241 0.0 Se = 1.00
4 0.2845 0.3778 0.432 0.0 Cl = 1.00
5 0.591 0.2976 0.1599 0.0 Cl = 1.00
6 0.4098 0.5863 0.432 0.0 O = 1.00
7 0.5473 0.4947 0.2097 0.0 O = 1.00
8 0.3164 0.5575 0.1476 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.4942 0.385 0.3493
2 2 0.7234 0.4691 0.1016
3 3 0.4636 0.5909 0.2241
4 4 0.2845 0.3778 0.432
5 5 0.591 0.2976 0.1599
6 6 0.4098 0.5863 0.432
7 7 0.5473 0.4947 0.2097
8 8 0.3164 0.5575 0.1476
9 1 0.0058 0.115 0.3493
10 2 0.7766 0.0309 0.1016
11 3 0.0364 0.9091 0.2241
12 4 0.2155 0.1222 0.432
13 5 0.909 0.2024 0.1599
14 6 0.0902 0.9137 0.432
15 7 0.9527 0.0053 0.2097
16 8 0.1836 0.9425 0.1476
17 1 0.0058 0.385 0.8493
18 2 0.7766 0.4691 0.6016
19 3 0.0364 0.5909 0.7241
20 4 0.2155 0.3778 0.932
21 5 0.909 0.2976 0.6599
22 6 0.0902 0.5863 0.932
23 7 0.9527 0.4947 0.7097
24 8 0.1836 0.5575 0.6476
25 1 0.4942 0.115 0.8493
26 2 0.7234 0.0309 0.6016
27 3 0.4636 0.9091 0.7241
28 4 0.2845 0.1222 0.932
29 5 0.591 0.2024 0.6599
30 6 0.4098 0.9137 0.932
31 7 0.5473 0.0053 0.7097
32 8 0.3164 0.9425 0.6476
33 1 0.9942 0.885 0.6507
34 2 0.2234 0.9691 0.8984
35 3 0.9636 0.0909 0.7759
36 4 0.7845 0.8778 0.568
37 5 0.091 0.7976 0.8401
38 6 0.9098 0.0863 0.568
39 7 0.0473 0.9947 0.7903
40 8 0.8164 0.0575 0.8524
41 1 0.5058 0.615 0.6507
42 2 0.2766 0.5309 0.8984
43 3 0.5364 0.4091 0.7759
44 4 0.7155 0.6222 0.568
45 5 0.409 0.7024 0.8401
46 6 0.5902 0.4137 0.568
47 7 0.4527 0.5053 0.7903
48 8 0.6836 0.4425 0.8524
49 1 0.5058 0.885 0.1507
50 2 0.2766 0.9691 0.3984
51 3 0.5364 0.0909 0.2759
52 4 0.7155 0.8778 0.068
53 5 0.409 0.7976 0.3401
54 6 0.5902 0.0863 0.068
55 7 0.4527 0.9947 0.2903
56 8 0.6836 0.0575 0.3524
57 1 0.9942 0.615 0.1507
58 2 0.2234 0.5309 0.3984
59 3 0.9636 0.4091 0.2759
60 4 0.7845 0.6222 0.068
61 5 0.091 0.7024 0.3401
62 6 0.9098 0.4137 0.068
63 7 0.0473 0.5053 0.2903
64 8 0.8164 0.4425 0.3524
X-ray density (g/cm cub.) = 3.65
MU (1/cm) = 258.927 Mass attenuation coefficient (cm**2/g) = 70.977
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zn 3.168 4
2.2439 4
2.2052 5
2.0568 7
1.9925 6
2 Zn 3.168 6
2.9762 5
2.0242 7
1.995 8
2.427 4
2.1044 6
2.1839 8
3 Se 3.0 3
1.6879 6
1.7009 7
1.6969 8
4 Cl 4.344 11
3.964 5
3.424 6
3.6508 7
3.5133 8
3.9548 4
3.8977 4
3.8977 4
3.3593 8
3.3475 6
3.7795 7
3.2954 7
5 Cl 4.344 11
3.964 4
3.0576 7
3.5674 5
4.0978 5
4.0978 5
3.5932 6
3.365 8
3.2929 6
4.0544 8
3.7815 6
3.5188 8
6 O 3.804 10
3.424 4
2.6144 7
2.4212 8
2.8811 8
3.3475 4
3.5932 5
3.3779 6
3.0428 7
3.2929 5
3.7815 5
7 O 3.804 10
3.6508 4
3.0576 5
2.6144 6
2.5967 8
3.7795 4
3.0428 6
3.3621 7
3.1759 8
3.2954 4
3.0721 8
8 O 3.804 9
3.5133 4
2.4212 6
2.5967 7
3.3593 4
2.8811 6
3.365 5
3.1759 7
3.5188 5
3.0721 7
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 6.038 12.077 0.059 177.76 4 87.8 383.2
2 0 2 0 6.749 13.497 0.066 141.86 2 386.3 2958.6
3 1 1 1 9.039 18.077 0.088 78.11 8 47.9 100.3
4 2 0 0 10.05 20.1 0.098 62.76 2 211.8 393.4
5 1 2 1 10.788 21.577 0.105 54.18 8 1.0 0.0
6 1 3 0 11.343 22.686 0.11 48.81 4 119.9 196.0
7 2 2 0 12.145 24.29 0.118 42.31 4 87.1 89.7
8 2 1 1 12.591 25.182 0.122 39.22 8 64.1 90.1
9 1 3 1 13.22 26.44 0.128 35.39 8 85.5 144.7
10 0 0 2 13.495 26.99 0.13 33.88 2 234.6 260.5
11 0 4 0 13.593 27.187 0.131 33.36 2 253.9 300.7
12 2 2 1 13.921 27.841 0.134 31.72 8 97.2 167.4
13 0 1 2 13.924 27.849 0.135 31.7 4 93.7 77.8
14 1 0 2 14.426 28.853 0.139 29.4 4 309.7 787.9
15 1 1 2 14.831 29.662 0.143 27.71 8 83.3 107.6
16 0 2 2 15.146 30.292 0.146 26.49 4 44.0 14.3
17 3 1 0 15.562 31.124 0.15 24.99 4 214.6 321.7
18 2 3 1 15.909 31.819 0.153 23.83 8 17.6 4.1
19 1 2 2 15.99 31.979 0.154 23.57 8 117.8 182.8
20 1 4 1 16.053 32.106 0.155 23.37 8 207.3 561.7
21 2 0 2 16.941 33.883 0.163 20.8 4 409.6 975.4
22 0 3 2 17.005 34.009 0.163 20.63 4 245.9 348.5
23 3 1 1 17.011 34.022 0.164 20.61 8 117.2 158.3
24 2 4 0 17.022 34.043 0.164 20.58 4 334.1 642.0
25 2 1 2 17.293 34.586 0.166 19.89 8 91.3 92.6
26 1 3 2 17.77 35.539 0.171 18.74 8 43.7 20.0
27 1 5 0 17.847 35.693 0.171 18.56 4 308.3 493.2
28 3 2 1 18.044 36.088 0.173 18.12 8 20.5 4.2
29 2 2 2 18.312 36.625 0.176 17.54 8 147.3 212.7
30 2 4 1 18.369 36.737 0.176 17.42 8 2.9 0.1
31 3 3 0 18.396 36.792 0.176 17.37 4 60.7 17.9
32 1 5 1 19.143 38.286 0.183 15.91 8 186.5 309.4
33 0 4 2 19.342 38.683 0.185 15.55 4 98.5 42.2
34 3 3 1 19.662 39.323 0.188 14.99 8 39.0 12.8
35 2 3 2 19.911 39.822 0.19 14.58 8 244.2 485.9
36 1 4 2 20.029 40.059 0.191 14.39 8 72.6 42.4
37 4 0 0 20.428 40.855 0.195 13.77 2 461.9 410.5
38 3 0 2 20.529 41.058 0.196 13.62 4 94.1 33.7
39 0 6 0 20.643 41.286 0.197 13.45 2 217.5 88.9
40 3 1 2 20.828 41.657 0.199 13.19 8 63.3 29.6
41 2 5 1 21.167 42.333 0.202 12.72 8 252.7 454.1
42 1 1 3 21.438 42.877 0.204 12.36 8 36.5 9.2
43 4 2 0 21.609 43.219 0.206 12.14 4 271.2 249.6
44 3 2 2 21.706 43.413 0.207 12.02 8 194.7 254.6
45 3 4 1 21.755 43.51 0.207 11.96 8 75.4 38.0
46 4 1 1 21.88 43.761 0.208 11.81 8 127.4 107.1
47 2 4 2 21.985 43.97 0.209 11.68 8 152.1 151.0
48 0 5 2 22.036 44.072 0.21 11.62 4 242.6 191.2
49 1 2 3 22.297 44.594 0.212 11.32 8 220.6 307.9
50 1 6 1 22.424 44.849 0.213 11.17 8 15.0 1.4
51 1 5 2 22.656 45.312 0.215 10.91 8 61.2 22.9
52 4 2 1 22.726 45.451 0.216 10.84 8 80.8 39.6
53 3 3 2 23.11 46.219 0.219 10.44 8 57.8 19.5
54 2 6 0 23.164 46.329 0.22 10.38 4 269.8 211.3
55 3 5 0 23.172 46.343 0.22 10.37 4 119.5 41.4
56 2 1 3 23.298 46.596 0.221 10.25 8 40.4 9.4
57 1 3 3 23.673 47.345 0.224 9.88 8 67.3 25.0
58 4 3 1 24.082 48.165 0.228 9.51 8 32.6 5.7
59 2 2 3 24.104 48.209 0.228 9.49 8 123.7 81.1
60 2 6 1 24.224 48.449 0.229 9.38 8 62.0 20.2
61 3 5 1 24.231 48.463 0.229 9.37 8 6.3 0.2
62 2 5 2 24.443 48.886 0.231 9.19 8 78.1 31.3
63 4 0 2 24.825 49.65 0.235 8.87 4 101.2 25.4
64 1 7 0 24.863 49.726 0.235 8.84 4 251.2 155.9
65 4 4 0 24.884 49.768 0.235 8.82 4 204.0 102.6
66 3 4 2 24.971 49.942 0.236 8.75 8 20.3 2.0
67 0 6 2 25.01 50.02 0.236 8.72 4 159.3 61.9
68 4 1 2 25.084 50.167 0.237 8.66 8 196.7 187.5
69 2 3 3 25.405 50.81 0.24 8.42 8 34.7 5.7
70 1 4 3 25.503 51.006 0.241 8.34 8 122.2 69.6
71 1 6 2 25.575 51.15 0.241 8.29 8 91.5 38.8
72 4 2 2 25.848 51.696 0.244 8.09 8 55.7 14.0
73 1 7 1 25.871 51.742 0.244 8.08 8 70.5 22.5
74 4 4 1 25.891 51.782 0.244 8.06 8 121.2 66.2
75 5 1 0 26.118 52.236 0.246 7.9 4 96.3 20.5
76 3 1 3 26.169 52.338 0.247 7.87 8 127.2 71.2
77 3 2 3 26.911 53.823 0.253 7.38 8 107.0 47.2
78 3 6 1 27.022 54.045 0.254 7.31 8 99.1 40.2
79 4 3 2 27.088 54.175 0.255 7.27 8 117.0 55.6
80 5 1 1 27.092 54.184 0.255 7.27 8 24.6 2.5
81 2 4 3 27.149 54.298 0.255 7.24 8 12.7 0.7
82 2 6 2 27.218 54.436 0.256 7.19 8 124.1 61.9
83 3 5 2 27.225 54.449 0.256 7.19 8 95.4 36.6
84 2 7 1 27.502 55.003 0.258 7.03 8 44.7 7.9
85 1 5 3 27.726 55.452 0.26 6.9 8 147.8 84.2
86 5 2 1 27.817 55.634 0.261 6.85 8 84.9 27.6
87 0 0 4 27.821 55.643 0.261 6.84 2 212.9 43.4
88 0 8 0 28.038 56.076 0.263 6.72 2 137.2 17.7
89 0 1 4 28.06 56.12 0.263 6.71 4 60.5 6.9
90 5 3 0 28.07 56.139 0.263 6.71 4 171.1 54.9
91 4 5 1 28.092 56.185 0.263 6.7 8 197.9 146.5
92 3 3 3 28.118 56.237 0.263 6.68 8 79.3 23.5
93 0 7 2 28.222 56.444 0.264 6.63 4 422.0 329.8
94 1 0 4 28.346 56.693 0.265 6.56 4 192.7 68.1
95 1 1 4 28.583 57.165 0.267 6.44 8 35.8 4.6
96 1 7 2 28.742 57.485 0.269 6.36 8 95.1 32.2
97 4 4 2 28.761 57.522 0.269 6.35 8 125.8 56.1
98 0 2 4 28.769 57.538 0.269 6.34 4 50.9 4.6
99 5 3 1 28.999 57.998 0.271 6.23 8 225.1 176.4
100 3 7 0 29.179 58.357 0.273 6.14 4 256.1 112.6
101 1 2 4 29.283 58.567 0.273 6.1 8 142.0 68.7
102 2 5 3 29.286 58.572 0.273 6.09 8 11.5 0.4
103 1 8 1 29.48 58.96 0.275 6.0 8 110.6 41.0
104 5 0 2 29.654 59.309 0.277 5.93 4 174.7 50.5
105 4 6 0 29.742 59.483 0.277 5.89 4 101.8 17.1
106 3 4 3 29.754 59.507 0.277 5.88 8 68.6 15.5
107 3 6 2 29.819 59.637 0.278 5.85 8 24.3 1.9
108 4 1 3 29.854 59.708 0.278 5.84 8 19.2 1.2
109 5 1 2 29.884 59.768 0.279 5.82 8 98.4 31.5
110 2 0 4 29.886 59.772 0.279 5.82 4 157.3 40.3
111 0 3 4 29.927 59.854 0.279 5.81 4 280.9 128.0
112 3 7 1 30.086 60.172 0.28 5.74 8 12.7 0.5
113 2 8 0 30.093 60.186 0.28 5.73 4 71.8 8.3
114 2 1 4 30.114 60.229 0.28 5.72 8 134.7 58.1
115 2 7 2 30.269 60.538 0.282 5.66 8 23.8 1.8
116 1 6 3 30.292 60.584 0.282 5.65 8 82.5 21.5
117 1 3 4 30.429 60.858 0.283 5.59 8 39.3 4.8
118 4 2 3 30.537 61.073 0.284 5.55 8 111.8 38.7
119 5 2 2 30.566 61.132 0.284 5.54 8 98.7 30.2
120 5 4 1 30.605 61.209 0.285 5.52 8 77.1 18.3
121 4 6 1 30.639 61.278 0.285 5.51 8 25.2 2.0
122 2 2 4 30.793 61.587 0.286 5.45 8 209.0 133.0
123 4 5 2 30.826 61.651 0.286 5.43 8 185.3 104.4
124 2 8 1 30.984 61.969 0.288 5.37 8 28.5 2.4
125 0 4 4 31.504 63.007 0.292 5.18 4 58.7 5.0
126 6 0 0 31.57 63.139 0.293 5.16 2 3.0 0.0
127 0 8 2 31.654 63.309 0.293 5.13 4 27.1 1.1
128 4 3 3 31.655 63.31 0.293 5.13 8 155.6 69.4
129 5 3 2 31.684 63.368 0.294 5.12 8 138.8 55.1
130 5 5 0 31.734 63.468 0.294 5.1 4 173.4 42.8
131 2 6 3 31.773 63.547 0.294 5.08 8 93.4 24.8
132 3 5 3 31.779 63.558 0.294 5.08 8 82.3 19.3
133 2 3 4 31.907 63.813 0.295 5.04 8 203.7 116.9
134 1 4 4 31.991 63.982 0.296 5.01 8 50.4 7.1
135 1 8 2 32.141 64.281 0.297 4.96 8 65.9 12.1
136 3 0 4 32.352 64.703 0.299 4.89 4 133.9 24.5
137 1 9 0 32.409 64.819 0.3 4.87 4 22.3 0.7
138 6 2 0 32.45 64.9 0.3 4.86 4 11.0 0.2
139 3 1 4 32.57 65.14 0.301 4.82 8 32.7 2.9
140 5 5 1 32.599 65.199 0.301 4.81 8 107.3 31.0
141 6 1 1 32.656 65.311 0.302 4.79 8 99.8 26.7
142 3 7 2 32.718 65.436 0.302 4.77 8 26.0 1.8
143 1 7 3 33.168 66.335 0.306 4.63 8 153.9 61.4
144 4 4 3 33.185 66.369 0.306 4.63 8 39.2 4.0
145 5 4 2 33.213 66.426 0.306 4.62 8 76.5 15.1
146 3 2 4 33.221 66.441 0.306 4.62 8 10.7 0.3
147 4 6 2 33.246 66.492 0.306 4.61 8 140.1 50.6
148 1 9 1 33.265 66.531 0.307 4.61 8 86.9 19.4
149 6 2 1 33.305 66.611 0.307 4.59 8 163.7 68.8
150 3 8 1 33.404 66.808 0.308 4.57 8 47.3 5.7
151 2 4 4 33.43 66.861 0.308 4.56 8 132.3 44.6
152 0 5 4 33.469 66.938 0.308 4.55 4 130.6 21.7
153 4 7 1 33.498 66.996 0.309 4.54 8 63.3 10.2
154 2 8 2 33.576 67.153 0.309 4.52 8 89.7 20.3
155 1 5 4 33.941 67.883 0.312 4.41 8 135.0 45.0
156 3 6 3 34.163 68.326 0.314 4.36 8 99.8 24.2
157 5 1 3 34.223 68.447 0.314 4.34 8 33.5 2.7
158 3 3 4 34.291 68.582 0.315 4.32 8 195.3 92.2
159 6 3 1 34.375 68.749 0.316 4.3 8 164.9 65.4
160 2 7 3 34.582 69.163 0.317 4.25 8 47.3 5.3
161 2 9 1 34.678 69.355 0.318 4.22 8 1.1 0.0
162 5 2 3 34.859 69.717 0.319 4.18 8 225.2 118.5
163 5 6 1 34.954 69.909 0.32 4.16 8 136.7 43.4
164 6 0 2 34.973 69.946 0.32 4.15 4 112.1 14.6
165 6 4 0 35.021 70.041 0.321 4.14 4 229.1 60.8
166 4 5 3 35.101 70.203 0.321 4.12 8 204.6 96.5
167 5 5 2 35.129 70.258 0.322 4.11 8 6.4 0.1
168 6 1 2 35.183 70.366 0.322 4.1 8 190.5 83.2
169 0 9 2 35.311 70.622 0.323 4.07 4 62.4 4.4
170 2 5 4 35.341 70.681 0.323 4.06 8 137.8 43.1
171 4 0 4 35.647 71.294 0.326 4.0 4 106.6 12.7
172 3 4 4 35.764 71.529 0.327 3.97 8 89.9 17.9
173 1 9 2 35.772 71.544 0.327 3.97 8 55.9 6.9
174 0 6 4 35.796 71.592 0.327 3.96 4 118.0 15.4
175 6 2 2 35.811 71.622 0.327 3.96 8 76.4 12.9
176 4 8 0 35.836 71.672 0.327 3.95 4 226.3 56.6
177 6 4 1 35.846 71.692 0.327 3.95 8 133.9 39.6
178 4 1 4 35.855 71.711 0.327 3.95 8 103.6 23.7
179 3 8 2 35.906 71.812 0.328 3.94 8 79.9 14.1
180 5 3 3 35.906 71.813 0.328 3.94 8 167.2 61.6
181 0 10 0 35.985 71.97 0.328 3.92 2 292.1 46.8
182 4 7 2 35.997 71.994 0.329 3.92 8 300.0 197.2
183 3 9 0 36.161 72.322 0.33 3.89 4 295.0 94.5
184 1 6 4 36.255 72.509 0.331 3.87 8 33.4 2.4
185 1 8 3 36.337 72.674 0.331 3.85 8 141.4 43.0
186 1 1 5 36.356 72.712 0.331 3.85 8 127.2 34.8
187 4 2 4 36.478 72.956 0.332 3.82 8 90.9 17.7
188 4 8 1 36.654 73.308 0.334 3.79 8 103.3 22.6
189 5 7 0 36.84 73.681 0.335 3.75 4 36.6 1.4
190 6 3 2 36.847 73.694 0.335 3.75 8 166.7 58.3
191 3 7 3 36.883 73.766 0.335 3.74 8 62.1 8.1
192 1 2 5 36.976 73.951 0.336 3.72 8 292.4 178.0
193 3 9 1 36.976 73.952 0.336 3.72 8 17.5 0.6
194 2 9 2 37.141 74.283 0.338 3.69 8 127.6 33.6
195 1 10 1 37.255 74.51 0.338 3.67 8 242.9 121.1
196 5 4 3 37.352 74.705 0.339 3.66 8 161.2 53.1
197 4 6 3 37.384 74.767 0.339 3.65 8 50.9 5.3
198 5 6 2 37.41 74.821 0.34 3.64 8 79.6 12.9
199 4 3 4 37.507 75.014 0.34 3.63 8 100.9 20.7
200 2 6 4 37.617 75.234 0.341 3.61 8 27.6 1.5
201 3 5 4 37.622 75.245 0.341 3.61 8 121.3 29.7
202 5 7 1 37.65 75.3 0.341 3.6 8 53.3 5.7
203 2 8 3 37.698 75.396 0.342 3.59 8 65.7 8.7
204 6 5 1 37.703 75.406 0.342 3.59 8 263.3 139.2
205 2 1 5 37.717 75.434 0.342 3.59 8 69.4 9.7
206 2 10 0 37.802 75.605 0.343 3.58 4 341.0 116.3
207 7 1 0 37.851 75.702 0.343 3.57 4 8.7 0.1
208 1 3 5 38.0 75.999 0.344 3.54 8 32.1 2.0
209 6 4 2 38.28 76.56 0.346 3.5 8 87.7 15.0
210 2 2 5 38.329 76.657 0.347 3.49 8 39.6 3.1
211 0 7 4 38.469 76.937 0.348 3.47 4 69.4 4.7
212 2 10 1 38.605 77.21 0.349 3.45 8 80.8 12.6
213 7 1 1 38.653 77.306 0.349 3.44 8 129.3 32.2
214 1 7 4 38.916 77.831 0.351 3.4 8 179.4 61.2
215 4 4 4 38.932 77.863 0.351 3.4 8 11.7 0.3
216 4 8 2 39.069 78.139 0.352 3.38 8 16.8 0.5
217 6 6 0 39.137 78.273 0.353 3.37 4 124.0 14.5
218 5 5 3 39.183 78.367 0.353 3.36 8 39.1 2.9
219 0 10 2 39.214 78.427 0.353 3.36 4 207.6 40.5
220 6 1 3 39.235 78.471 0.354 3.36 8 170.4 54.5
221 7 2 1 39.26 78.52 0.354 3.35 8 49.8 4.6
222 2 3 5 39.341 78.682 0.354 3.34 8 78.3 11.4
223 3 9 2 39.385 78.77 0.355 3.34 8 82.1 12.6
224 1 4 5 39.419 78.837 0.355 3.33 8 77.1 11.1
225 7 3 0 39.473 78.947 0.355 3.32 4 148.7 20.6
226 1 10 2 39.658 79.317 0.357 3.3 8 16.0 0.5
227 5 0 4 39.708 79.416 0.357 3.29 4 129.8 15.5
228 1 9 3 39.803 79.605 0.358 3.28 8 72.1 9.5
229 6 2 3 39.84 79.68 0.358 3.28 8 98.5 17.7
230 3 6 4 39.852 79.704 0.358 3.27 8 136.1 33.9
231 5 1 4 39.909 79.818 0.359 3.27 8 60.7 6.7
232 6 6 1 39.931 79.862 0.359 3.26 8 5.8 0.1
233 3 8 3 39.932 79.863 0.359 3.26 8 203.1 75.2
234 3 1 5 39.95 79.901 0.359 3.26 8 148.9 40.4
235 4 7 3 40.019 80.039 0.359 3.25 8 83.7 12.7
236 5 7 2 40.046 80.092 0.36 3.25 8 138.4 34.8
237 6 5 2 40.098 80.195 0.36 3.24 8 46.2 3.9
238 4 9 1 40.111 80.221 0.36 3.24 8 26.0 1.2
239 2 7 4 40.248 80.496 0.361 3.22 8 308.0 171.0
240 7 3 1 40.266 80.532 0.361 3.22 8 73.6 9.8
241 5 2 4 40.511 81.022 0.363 3.19 8 77.5 10.7
242 3 2 5 40.552 81.104 0.363 3.19 8 271.6 131.4
243 5 8 1 40.681 81.362 0.364 3.17 8 98.1 17.1
244 1 11 0 40.707 81.414 0.365 3.17 4 79.6 5.6
245 4 5 4 40.742 81.483 0.365 3.17 8 52.0 4.8
246 2 4 5 40.747 81.494 0.365 3.17 8 0.4 0.0
247 3 10 1 40.824 81.648 0.365 3.16 8 104.4 19.2
248 7 0 2 40.833 81.665 0.366 3.16 4 152.6 20.6
249 6 3 3 40.842 81.684 0.366 3.16 8 105.1 19.5
250 2 10 2 40.985 81.97 0.367 3.14 8 171.4 51.5
251 7 1 2 41.032 82.065 0.367 3.13 8 69.6 8.5
252 2 9 3 41.128 82.256 0.368 3.12 8 9.7 0.2
253 1 5 5 41.223 82.446 0.368 3.11 8 101.7 18.0
254 5 6 3 41.39 82.779 0.37 3.1 8 38.2 2.5
255 0 8 4 41.483 82.967 0.37 3.09 4 65.4 3.7
256 1 11 1 41.494 82.989 0.37 3.09 8 18.7 0.6
257 5 3 4 41.51 83.02 0.37 3.09 8 114.6 22.6
258 3 3 5 41.551 83.101 0.371 3.08 8 80.8 11.3
259 7 2 2 41.631 83.262 0.371 3.07 8 44.3 3.4
260 7 4 1 41.665 83.329 0.372 3.07 8 17.9 0.5
261 1 8 4 41.922 83.845 0.373 3.05 8 57.2 5.6
262 6 4 3 42.237 84.474 0.376 3.02 8 126.4 27.0
263 6 6 2 42.293 84.587 0.376 3.01 8 69.3 8.1
264 3 7 4 42.448 84.895 0.377 3.0 8 20.8 0.7
265 4 9 2 42.471 84.942 0.377 3.0 8 137.5 31.7
266 6 7 1 42.526 85.052 0.378 2.99 8 141.8 33.7
267 2 5 5 42.54 85.079 0.378 2.99 8 15.8 0.4
268 7 3 2 42.625 85.25 0.379 2.98 8 188.6 59.3
269 7 5 0 42.67 85.34 0.379 2.98 4 31.1 0.8
270 2 11 1 42.81 85.619 0.38 2.97 8 59.0 5.8
271 5 4 4 42.901 85.802 0.381 2.96 8 69.5 8.0
272 4 6 4 42.931 85.863 0.381 2.96 8 64.6 6.9
273 3 4 5 42.942 85.884 0.381 2.96 8 132.2 28.9
274 4 8 3 43.01 86.02 0.381 2.95 8 144.1 34.3
275 4 1 5 43.029 86.057 0.381 2.95 8 70.0 8.1
276 5 8 2 43.036 86.072 0.381 2.95 8 39.4 2.6
277 4 10 0 43.111 86.222 0.382 2.95 4 92.9 7.1
278 3 10 2 43.178 86.356 0.383 2.94 8 90.9 13.6
279 2 8 4 43.236 86.472 0.383 2.94 8 96.6 15.3
280 5 9 0 43.279 86.558 0.383 2.93 4 82.6 5.6
281 3 9 3 43.32 86.64 0.384 2.93 8 84.8 11.8
282 0 11 2 43.406 86.812 0.384 2.92 4 14.9 0.2
283 1 6 5 43.409 86.818 0.384 2.92 8 111.0 20.1
284 7 5 1 43.452 86.903 0.384 2.92 8 73.1 8.7
285 1 10 3 43.589 87.178 0.385 2.91 8 3.9 0.0
286 4 2 5 43.623 87.246 0.386 2.91 8 168.6 46.2
287 1 11 2 43.843 87.686 0.387 2.89 8 14.8 0.4
288 4 10 1 43.892 87.785 0.388 2.89 8 87.4 12.3
289 5 7 3 43.97 87.941 0.388 2.89 8 3.5 0.0
290 7 4 2 44.012 88.024 0.388 2.88 8 35.0 2.0
291 6 5 3 44.021 88.043 0.388 2.88 8 42.4 2.9
292 5 9 1 44.06 88.12 0.389 2.88 8 156.9 39.6
293 3 11 0 44.213 88.426 0.39 2.87 4 6.9 0.0
294 8 0 0 44.271 88.541 0.39 2.87 2 60.0 1.4
295 0 0 6 44.433 88.866 0.391 2.86 2 79.5 2.5
296 6 0 4 44.537 89.073 0.392 2.85 4 5.7 0.0
297 4 3 5 44.613 89.225 0.393 2.85 8 9.8 0.2
298 0 1 6 44.631 89.261 0.393 2.85 4 65.5 3.4
299 5 5 4 44.683 89.367 0.393 2.84 8 32.7 1.7
300 6 8 0 44.716 89.432 0.393 2.84 4 128.2 13.1
301 2 6 5 44.719 89.437 0.393 2.84 8 24.6 1.0
302 3 5 5 44.724 89.448 0.393 2.84 8 18.4 0.5
303 6 1 4 44.734 89.469 0.393 2.84 8 107.6 18.4
304 0 12 0 44.836 89.673 0.394 2.84 2 148.1 8.7
305 0 9 4 44.855 89.71 0.394 2.84 4 19.1 0.3
306 6 7 2 44.869 89.738 0.394 2.84 8 20.0 0.6
307 1 0 6 44.869 89.738 0.394 2.83 4 66.7 3.5
308 2 10 3 44.898 89.796 0.395 2.83 8 4.1 0.0
309 7 1 3 44.945 89.89 0.395 2.83 8 185.3 54.3
310 3 11 1 44.993 89.986 0.395 2.83 8 51.9 4.3
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 6.038 12.077 8.50288 383.2 13.0 13.0 5.6
2 0 2 0 6.749 13.497 7.6115 2958.6 100.0 100.0 5.6
3 1 1 1 9.039 18.077 5.69362 100.3 3.4 3.4 5.6
4 2 0 0 10.05 20.1 5.1255 393.4 13.3 13.2 5.6
5 1 3 0 11.343 22.686 4.54767 196.0 6.6 6.6 5.6
6 2 2 0 12.145 24.29 4.25144 89.7 3.0 3.0 5.6
7 2 1 1 12.591 25.182 4.10317 90.1 3.0 3.0 5.6
8 1 3 1 13.22 26.44 3.91123 144.7 4.9 4.8 5.6
9 0 0 2 13.495 26.99 3.833 260.5 8.8 8.7 5.6
10 0 4 0 13.593 27.187 3.80575 300.7 10.2 10.1 5.6
11 2 2 1 13.921 27.841 3.71796 245.2 8.3 8.2 5.6
12 1 0 2 14.426 28.853 3.59023 787.9 26.6 26.3 5.6
13 1 1 2 14.831 29.662 3.49436 107.6 3.6 3.6 5.6
14 3 1 0 15.562 31.124 3.33404 321.7 10.9 10.7 5.6
15 1 2 2 15.99 31.979 3.24713 182.8 6.2 6.1 5.6
16 1 4 1 16.053 32.106 3.23465 561.7 19.0 18.7 5.6
17 2 0 2 16.941 33.883 3.0696 975.4 33.0 32.5 5.7
18 2 4 0 17.022 34.043 3.05555 1148.8 38.8 38.2 5.7
19 2 1 2 17.293 34.586 3.00903 92.6 3.1 3.1 5.7
20 1 5 0 17.847 35.693 2.91859 493.2 16.7 16.4 5.7
21 2 2 2 18.312 36.625 2.84681 212.7 7.2 7.1 5.7
22 1 5 1 19.143 38.286 2.7276 309.4 10.5 10.3 5.7
23 0 4 2 19.342 38.683 2.70065 42.2 1.4 1.4 5.7
24 2 3 2 19.911 39.822 2.62643 485.9 16.4 16.1 5.7
25 1 4 2 20.029 40.059 2.61154 42.4 1.4 1.4 5.7
26 4 0 0 20.428 40.855 2.56275 410.5 13.9 13.6 5.7
27 3 0 2 20.529 41.058 2.55063 33.7 1.1 1.1 5.7
28 0 6 0 20.643 41.286 2.53717 88.9 3.0 2.9 5.7
29 2 5 1 21.167 42.333 2.47718 454.1 15.3 15.0 5.7
30 4 2 0 21.609 43.219 2.42878 249.6 8.4 8.2 5.7
31 3 2 2 21.706 43.413 2.41845 254.6 8.6 8.4 5.7
32 3 4 1 21.755 43.51 2.41328 38.0 1.3 1.3 5.7
33 4 1 1 21.88 43.761 2.40013 107.1 3.6 3.5 5.7
34 2 4 2 21.985 43.97 2.38928 151.0 5.1 5.0 5.7
35 0 5 2 22.036 44.072 2.38403 191.2 6.5 6.3 5.7
36 1 2 3 22.297 44.594 2.35753 307.9 10.4 10.1 5.7
37 4 2 1 22.726 45.451 2.31535 39.6 1.3 1.3 5.7
38 2 6 0 23.164 46.329 2.27383 252.7 8.5 8.3 5.7
39 2 2 3 24.104 48.209 2.19016 86.8 2.9 2.8 5.7
40 2 5 2 24.443 48.886 2.16164 31.3 1.1 1.0 5.7
41 1 7 0 24.863 49.726 2.12737 258.5 8.7 8.5 5.7
42 0 6 2 25.01 50.02 2.11567 61.9 2.1 2.0 5.7
43 4 1 2 25.084 50.167 2.10987 187.5 6.3 6.1 5.7
44 1 4 3 25.503 51.006 2.07746 69.6 2.4 2.3 5.8
45 1 6 2 25.575 51.15 2.072 38.8 1.3 1.3 5.8
46 4 4 1 25.891 51.782 2.04842 102.7 3.5 3.4 5.8
47 3 1 3 26.169 52.338 2.02815 71.2 2.4 2.3 5.8
48 3 2 3 26.911 53.823 1.97622 47.2 1.6 1.5 5.8
49 3 6 1 27.022 54.045 1.96871 40.2 1.4 1.3 5.8
50 4 3 2 27.088 54.175 1.96433 58.1 2.0 1.9 5.8
51 2 6 2 27.218 54.436 1.95562 98.5 3.3 3.2 5.8
52 1 5 3 27.726 55.452 1.92257 84.2 2.8 2.7 5.8
53 0 0 4 27.821 55.643 1.9165 71.0 2.4 2.3 5.8
54 4 5 1 28.092 56.185 1.89949 224.9 7.6 7.3 5.8
55 0 7 2 28.222 56.444 1.89148 329.8 11.1 10.7 5.8
56 1 0 4 28.346 56.693 1.88386 68.1 2.3 2.2 5.8
57 4 4 2 28.761 57.522 1.85898 92.9 3.1 3.0 5.8
58 5 3 1 28.999 57.998 1.84503 176.4 6.0 5.7 5.8
59 3 7 0 29.179 58.357 1.83466 112.6 3.8 3.6 5.8
60 1 2 4 29.283 58.567 1.82868 69.2 2.3 2.2 5.8
61 1 8 1 29.48 58.96 1.81757 41.0 1.4 1.3 5.8
62 5 0 2 29.654 59.309 1.80784 50.5 1.7 1.6 5.8
63 4 6 0 29.742 59.483 1.80302 32.5 1.1 1.1 5.8
64 2 0 4 29.886 59.772 1.79511 71.8 2.4 2.3 5.8
65 0 3 4 29.927 59.854 1.79289 128.0 4.3 4.1 5.8
66 2 1 4 30.114 60.229 1.78276 66.3 2.2 2.1 5.8
67 4 2 3 30.537 61.073 1.76045 38.7 1.3 1.2 5.8
68 5 2 2 30.566 61.132 1.75891 30.2 1.0 1.0 5.8
69 2 2 4 30.793 61.587 1.74718 133.0 4.5 4.3 5.8
70 4 5 2 30.826 61.651 1.74553 104.4 3.5 3.4 5.8
71 4 3 3 31.655 63.31 1.70438 125.6 4.2 4.0 5.9
72 5 5 0 31.734 63.468 1.70057 42.8 1.4 1.4 5.9
73 2 6 3 31.773 63.547 1.69868 44.0 1.5 1.4 5.9
74 2 3 4 31.907 63.813 1.69234 116.9 4.0 3.8 5.9
75 5 5 1 32.599 65.199 1.66022 31.0 1.0 1.0 5.9
76 1 7 3 33.168 66.335 1.63494 65.4 2.2 2.1 5.9
77 4 6 2 33.246 66.492 1.63153 70.0 2.4 2.2 5.9
78 6 2 1 33.305 66.611 1.62895 68.8 2.3 2.2 5.9
79 2 4 4 33.43 66.861 1.62357 50.3 1.7 1.6 5.9
80 0 5 4 33.469 66.938 1.62192 31.9 1.1 1.0 5.9
81 1 5 4 33.941 67.883 1.60199 45.0 1.5 1.4 5.9
82 3 3 4 34.291 68.582 1.58762 92.2 3.1 2.9 5.9
83 6 3 1 34.375 68.749 1.58423 65.4 2.2 2.1 5.9
84 5 2 3 34.859 69.717 1.56496 118.5 4.0 3.8 5.9
85 5 6 1 34.954 69.909 1.56122 58.0 2.0 1.8 5.9
86 6 4 0 35.021 70.041 1.55864 60.8 2.1 1.9 5.9
87 4 5 3 35.101 70.203 1.55552 96.6 3.3 3.1 5.9
88 6 1 2 35.183 70.366 1.55236 83.2 2.8 2.6 5.9
89 2 5 4 35.341 70.681 1.54634 47.6 1.6 1.5 5.9
90 4 8 0 35.836 71.672 1.52777 119.9 4.1 3.8 5.9
91 5 3 3 35.906 71.813 1.52518 75.6 2.6 2.4 5.9
92 4 7 2 35.997 71.994 1.52186 244.0 8.2 7.7 5.9
93 3 9 0 36.161 72.322 1.51589 94.5 3.2 3.0 5.9
94 1 8 3 36.337 72.674 1.50956 77.8 2.6 2.5 6.0
95 6 3 2 36.847 73.694 1.49156 59.7 2.0 1.9 6.0
96 1 2 5 36.976 73.951 1.48711 178.6 6.0 5.6 6.0
97 2 9 2 37.141 74.283 1.48142 33.6 1.1 1.1 6.0
98 1 10 1 37.255 74.51 1.47755 121.1 4.1 3.8 6.0
99 5 4 3 37.352 74.705 1.47427 53.1 1.8 1.7 6.0
100 3 5 4 37.622 75.245 1.46523 37.0 1.2 1.2 6.0
101 2 1 5 37.717 75.434 1.4621 157.6 5.3 5.0 6.0
102 2 10 0 37.802 75.605 1.4593 116.3 3.9 3.7 6.0
103 7 1 1 38.653 77.306 1.43204 32.2 1.1 1.0 6.0
104 1 7 4 38.916 77.831 1.4239 61.4 2.1 1.9 6.0
105 6 1 3 39.235 78.471 1.41415 99.6 3.4 3.1 6.0
106 3 6 4 39.852 79.704 1.39584 51.7 1.7 1.6 6.0
107 3 8 3 39.932 79.863 1.39351 122.4 4.1 3.8 6.0
108 5 7 2 40.046 80.092 1.39021 47.5 1.6 1.5 6.0
109 2 7 4 40.248 80.496 1.3844 180.8 6.1 5.6 6.0
110 3 2 5 40.552 81.104 1.3758 131.4 4.4 4.1 6.1
111 6 3 3 40.842 81.684 1.36772 59.3 2.0 1.8 6.1
112 2 10 2 40.985 81.97 1.3638 51.5 1.7 1.6 6.1
113 4 9 2 42.471 84.942 1.3247 31.7 1.1 1.0 6.1
114 6 7 1 42.526 85.052 1.32332 34.1 1.2 1.0 6.1
115 7 3 2 42.625 85.25 1.32083 59.3 2.0 1.8 6.1
116 4 8 3 43.01 86.02 1.31128 44.9 1.5 1.4 6.1
117 4 2 5 43.623 87.246 1.29649 46.2 1.6 1.4 6.2
118 5 9 1 44.06 88.12 1.28623 39.6 1.3 1.2 6.2
119 6 1 4 44.734 89.469 1.27086 33.0 1.1 1.0 6.2
120 7 1 3 44.945 89.89 1.26617 54.3 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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