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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NESTOLAITE
1
CaSeO(3).H(2)O
Monoclinic P 2(1)/c Z = 4
P2(1)/c
17 .1 .17
Ref.Str.:
Kasatkin A.V., Plasil J., Marty J., Agakhanov A.A., Belakovskiy D.I.,
Lykova I.S. (2014) * Mineral. Mag., 78, 497-505
R: Locality - Little Eva mine, Grand County, Utah, USA.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.6502 alpha = 90.0
b = 6.7473 beta = 108.54
c = 7.9358 gamma = 90.0
Unit cell volume (cub. angs.) = 388.37
Molar volume ( cub.cm/mol.) = 58.48
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.098 0.145 0.354 0.0 Ca = 1.00
2 0.248 0.6559 0.492 0.0 Se = 1.00
3 0.264 0.574 0.699 0.0 O = 1.00
4 0.203 0.437 0.379 0.0 O = 1.00
5 0.063 0.806 0.46 0.0 O = 1.00
6 0.349 0.103 0.63 0.0 H(2)O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.098 0.145 0.354
2 2 0.248 0.6559 0.492
3 3 0.264 0.574 0.699
4 4 0.203 0.437 0.379
5 5 0.063 0.806 0.46
6 6 0.349 0.103 0.63
7 1 0.902 0.645 0.146
8 2 0.752 0.1559 0.008
9 3 0.736 0.074 0.801
10 4 0.797 0.937 0.121
11 5 0.937 0.306 0.04
12 6 0.651 0.603 0.87
13 1 0.098 0.355 0.854
14 2 0.248 0.8441 0.992
15 3 0.264 0.926 0.199
16 4 0.203 0.063 0.879
17 5 0.063 0.694 0.96
18 6 0.349 0.397 0.13
19 1 0.902 0.855 0.646
20 2 0.752 0.3441 0.508
21 3 0.736 0.426 0.301
22 4 0.797 0.563 0.621
23 5 0.937 0.194 0.54
24 6 0.651 0.897 0.37
X-ray density (g/cm cub.) = 3.16
MU (1/cm) = 247.38 Mass attenuation coefficient (cm**2/g) = 78.189
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 3.048 7
2.1131 4
2.4808 5
2.4269 6
2.8254 4
2.6371 5
2.5105 3
2.2274 5
2 Se 2.628 3
1.7003 3
1.7052 4
1.6925 5
3 O 3.432 6
2.6014 4
2.5607 5
3.324 6
2.8443 6
3.0554 5
3.4272 4
4 O 3.432 7
2.6014 3
2.863 5
2.9797 6
2.9458 5
2.5746 6
3.4272 3
3.1805 5
5 O 3.432 8
2.5607 3
2.863 4
2.9573 6
2.9458 4
3.0554 3
3.1805 4
2.9283 5
3.0643 6
6 H(2)O 3.6 7
3.324 3
2.9797 4
2.9573 5
2.8443 3
3.4833 3
2.5746 4
3.0643 5
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 0 6.096 12.193 0.069 174.36 2 79.7 1469.4
2 0 1 1 8.821 17.641 0.1 82.12 4 43.8 418.2
3 1 1 0 8.97 17.94 0.101 79.33 4 67.7 965.2
4 1 1 -1 9.611 19.223 0.108 68.82 4 4.8 4.2
5 1 0 -2 11.445 22.89 0.129 47.91 2 29.1 53.7
6 1 1 1 11.784 23.568 0.133 45.07 4 24.4 71.4
7 0 0 2 11.815 23.631 0.133 44.82 2 100.2 596.6
8 2 0 0 12.263 24.526 0.138 41.46 2 132.1 959.1
9 0 2 0 13.198 26.397 0.148 35.51 2 37.8 67.4
10 1 1 -2 13.234 26.468 0.149 35.31 4 60.0 337.5
11 2 1 -1 13.538 27.076 0.152 33.65 4 61.7 340.0
12 0 1 2 13.558 27.116 0.152 33.55 4 29.1 75.5
13 2 1 0 13.954 27.907 0.157 31.56 4 20.8 36.3
14 2 0 -2 14.104 28.208 0.158 30.85 2 189.1 1463.5
15 0 2 1 14.491 28.982 0.162 29.12 4 0.2 0.0
16 1 2 0 14.585 29.17 0.163 28.72 4 31.2 74.0
17 1 2 -1 14.999 29.997 0.168 27.05 4 167.9 2022.2
18 1 0 2 15.005 30.011 0.168 27.03 2 50.4 91.1
19 2 1 -2 15.61 31.221 0.175 24.83 4 21.5 30.5
20 1 1 2 16.437 32.874 0.184 22.21 4 133.2 1044.3
21 1 2 1 16.515 33.03 0.185 21.98 4 78.3 357.5
22 2 1 1 16.688 33.375 0.186 21.49 4 118.1 794.4
23 1 2 -2 17.608 35.215 0.196 19.12 4 3.2 0.5
24 2 2 -1 17.844 35.688 0.199 18.57 4 42.3 88.1
25 0 2 2 17.86 35.719 0.199 18.53 4 61.3 184.4
26 2 2 0 18.17 36.34 0.202 17.85 4 5.9 1.7
27 1 1 -3 18.233 36.467 0.203 17.71 4 22.6 24.0
28 3 0 0 18.578 37.157 0.207 16.99 2 1.6 0.1
29 3 0 -2 18.62 37.239 0.207 16.91 2 45.0 45.5
30 3 1 -1 18.839 37.679 0.21 16.48 4 1.6 0.1
31 0 1 3 19.127 38.254 0.213 15.94 4 67.7 193.7
32 2 1 -3 19.46 38.92 0.216 15.34 4 7.1 2.1
33 2 2 -2 19.508 39.015 0.217 15.26 4 42.3 72.5
34 3 1 0 19.782 39.563 0.22 14.79 4 116.2 529.3
35 2 0 2 19.796 39.592 0.22 14.77 2 17.5 6.0
36 3 1 -2 19.821 39.642 0.22 14.73 4 15.8 9.8
37 1 2 2 20.194 40.388 0.224 14.13 4 21.8 17.8
38 2 2 1 20.405 40.809 0.226 13.81 4 32.2 37.9
39 2 1 2 20.94 41.881 0.232 13.03 4 32.9 37.4
40 0 3 1 20.944 41.888 0.232 13.02 4 37.1 47.5
41 1 3 0 21.012 42.025 0.233 12.93 4 10.2 3.6
42 1 3 -1 21.316 42.632 0.236 12.52 4 20.9 14.5
43 1 2 -3 21.724 43.447 0.24 12.0 4 53.1 89.7
44 1 1 3 21.922 43.844 0.242 11.76 4 42.6 56.6
45 3 2 -1 22.25 44.5 0.246 11.37 4 87.6 231.5
46 3 1 1 22.445 44.89 0.248 11.15 4 35.9 38.0
47 1 3 1 22.461 44.923 0.248 11.13 4 53.9 85.7
48 0 2 3 22.501 45.003 0.248 11.09 4 11.0 3.5
49 3 1 -3 22.515 45.031 0.249 11.07 4 44.5 58.0
50 2 2 -3 22.793 45.587 0.251 10.77 4 37.6 40.4
51 1 0 -4 22.892 45.784 0.253 10.66 2 53.9 41.1
52 3 2 0 23.077 46.154 0.254 10.47 4 2.9 0.2
53 3 2 -2 23.111 46.223 0.255 10.43 4 10.9 3.3
54 1 3 -2 23.317 46.634 0.257 10.23 4 30.8 25.7
55 2 0 -4 23.382 46.764 0.258 10.16 2 67.6 61.7
56 2 3 -1 23.505 47.009 0.259 10.04 4 60.5 97.5
57 0 3 2 23.517 47.034 0.259 10.03 4 33.7 30.2
58 2 3 0 23.766 47.532 0.262 9.79 4 22.0 12.6
59 1 1 -4 23.916 47.833 0.263 9.66 4 150.1 576.8
60 2 2 2 24.107 48.215 0.265 9.48 4 32.8 27.0
61 4 0 -2 24.125 48.25 0.265 9.47 2 83.8 88.1
62 0 0 4 24.174 48.349 0.266 9.42 2 26.2 8.5
63 2 1 -4 24.39 48.781 0.268 9.23 4 29.5 21.3
64 4 1 -1 24.828 49.656 0.273 8.87 4 110.9 289.1
65 2 3 -2 24.855 49.71 0.273 8.85 4 8.5 1.7
66 1 2 3 24.991 49.982 0.274 8.74 4 30.0 20.9
67 4 1 -2 25.111 50.222 0.275 8.64 4 38.1 33.2
68 4 0 0 25.138 50.276 0.276 8.62 2 62.5 44.6
69 0 1 4 25.159 50.318 0.276 8.61 4 55.4 70.1
70 1 3 2 25.425 50.851 0.279 8.4 4 37.9 32.0
71 3 2 1 25.465 50.93 0.279 8.37 4 41.8 38.9
72 3 0 2 25.469 50.938 0.279 8.37 2 39.8 17.6
73 3 2 -3 25.529 51.058 0.28 8.32 4 142.8 450.1
74 3 0 -4 25.565 51.131 0.28 8.3 2 56.0 34.5
75 2 3 1 25.602 51.203 0.28 8.27 4 148.4 482.8
76 4 1 0 26.096 52.192 0.286 7.92 4 9.7 2.0
77 2 1 3 26.131 52.261 0.286 7.89 4 43.2 39.0
78 3 1 2 26.418 52.837 0.289 7.7 4 72.8 108.1
79 3 1 -4 26.512 53.024 0.29 7.64 4 36.6 27.1
80 1 3 -3 26.719 53.439 0.292 7.5 4 27.0 14.5
81 1 2 -4 26.811 53.623 0.293 7.44 4 3.0 0.2
82 4 1 -3 26.91 53.82 0.294 7.38 4 18.8 6.9
83 1 0 4 27.038 54.075 0.295 7.3 2 8.1 0.6
84 0 4 0 27.171 54.342 0.296 7.22 2 123.6 146.3
85 3 3 -1 27.172 54.344 0.296 7.22 4 38.8 28.8
86 2 2 -4 27.248 54.497 0.297 7.18 4 44.1 37.0
87 0 3 3 27.389 54.778 0.299 7.09 4 128.9 312.3
88 2 3 -3 27.642 55.285 0.301 6.95 4 59.2 64.5
89 4 2 -1 27.653 55.307 0.301 6.94 4 11.1 2.3
90 3 3 0 27.889 55.778 0.304 6.81 4 54.2 53.1
91 0 4 1 27.903 55.807 0.304 6.8 4 49.9 45.0
92 4 2 -2 27.916 55.832 0.304 6.79 4 14.4 3.7
93 3 3 -2 27.919 55.839 0.304 6.79 4 20.9 7.8
94 1 1 4 27.949 55.899 0.304 6.77 4 83.1 123.9
95 1 4 0 27.958 55.917 0.304 6.77 4 24.2 10.5
96 0 2 4 27.96 55.921 0.304 6.77 4 42.5 32.4
97 1 4 -1 28.204 56.409 0.307 6.64 4 75.6 100.5
98 4 1 1 28.769 57.538 0.312 6.34 4 53.7 48.4
99 2 3 2 28.794 57.587 0.313 6.33 4 5.2 0.4
100 4 2 0 28.834 57.668 0.313 6.31 4 14.3 3.4
101 2 2 3 28.866 57.733 0.313 6.3 4 17.7 5.3
102 3 2 2 29.136 58.272 0.316 6.17 4 21.8 7.8
103 1 4 1 29.146 58.291 0.316 6.16 4 55.6 50.5
104 4 0 -4 29.167 58.334 0.316 6.15 2 125.4 128.2
105 3 2 -4 29.224 58.447 0.317 6.12 4 7.5 0.9
106 1 3 3 29.578 59.156 0.32 5.96 4 19.6 6.1
107 4 2 -3 29.597 59.195 0.321 5.95 4 44.7 31.5
108 1 4 -2 29.861 59.722 0.323 5.83 4 24.4 9.2
109 3 3 1 30.002 60.004 0.325 5.77 4 40.1 24.6
110 2 4 -1 30.019 60.038 0.325 5.77 4 8.1 1.0
111 0 4 2 30.03 60.059 0.325 5.76 4 44.5 30.2
112 4 1 -4 30.036 60.073 0.325 5.76 4 31.5 15.2
113 3 3 -3 30.059 60.119 0.325 5.75 4 15.7 3.8
114 2 1 -5 30.068 60.136 0.325 5.74 4 80.8 99.5
115 1 1 -5 30.117 60.234 0.326 5.72 4 17.0 4.4
116 2 4 0 30.24 60.48 0.327 5.67 4 58.5 51.5
117 5 0 -2 30.313 60.625 0.328 5.64 2 8.5 0.5
118 1 2 4 30.577 61.154 0.33 5.53 4 4.1 0.2
119 5 1 -2 31.162 62.325 0.336 5.31 4 104.6 153.9
120 2 4 -2 31.171 62.342 0.336 5.3 4 109.6 169.0
121 2 0 4 31.186 62.372 0.336 5.3 2 93.7 61.7
122 1 3 -4 31.217 62.434 0.336 5.29 4 53.6 40.3
123 4 2 1 31.353 62.707 0.338 5.23 4 45.6 28.9
124 5 1 -1 31.365 62.729 0.338 5.23 4 49.0 33.3
125 3 1 3 31.378 62.756 0.338 5.23 4 29.4 12.0
126 3 1 -5 31.49 62.98 0.339 5.19 4 2.9 0.1
127 2 3 -4 31.615 63.229 0.34 5.14 4 10.4 1.5
128 0 1 5 31.632 63.265 0.34 5.13 4 56.9 44.1
129 1 4 2 31.664 63.328 0.341 5.12 4 6.4 0.6
130 4 0 2 31.801 63.602 0.342 5.07 2 91.4 56.2
131 2 4 1 31.817 63.634 0.342 5.07 4 38.4 19.8
132 4 3 -1 31.985 63.969 0.344 5.01 4 119.6 190.1
133 2 1 4 32.023 64.045 0.344 5.0 4 35.4 16.6
134 5 0 0 32.073 64.146 0.345 4.98 2 37.0 9.0
135 4 3 -2 32.225 64.451 0.346 4.93 4 15.5 3.1
136 0 3 4 32.266 64.532 0.347 4.92 4 16.8 3.7
137 5 1 -3 32.304 64.609 0.347 4.9 4 28.6 10.7
138 4 2 -4 32.561 65.121 0.349 4.82 4 33.6 14.4
139 2 2 -5 32.591 65.182 0.35 4.81 4 43.6 24.3
140 4 1 2 32.629 65.258 0.35 4.8 4 7.9 0.8
141 1 2 -5 32.637 65.275 0.35 4.8 4 36.3 16.7
142 1 4 -3 32.796 65.593 0.352 4.75 4 48.4 29.5
143 5 1 0 32.897 65.795 0.353 4.72 4 92.6 107.3
144 4 3 0 33.07 66.14 0.354 4.66 4 9.8 1.2
145 2 3 3 33.1 66.2 0.354 4.65 4 105.4 137.0
146 3 4 -1 33.196 66.393 0.355 4.63 4 66.9 54.9
147 3 3 2 33.349 66.699 0.357 4.58 4 30.0 11.0
148 0 4 3 33.389 66.778 0.357 4.57 4 14.8 2.7
149 3 3 -4 33.431 66.862 0.358 4.56 4 15.3 2.8
150 2 4 -3 33.615 67.23 0.359 4.5 4 51.2 31.4
151 5 2 -2 33.639 67.278 0.36 4.5 4 10.4 1.3
152 4 3 -3 33.778 67.555 0.361 4.46 4 64.5 49.2
153 5 2 -1 33.833 67.666 0.361 4.44 4 29.2 10.1
154 3 4 0 33.835 67.67 0.361 4.44 4 1.3 0.0
155 3 2 3 33.846 67.692 0.362 4.44 4 108.9 139.7
156 3 4 -2 33.862 67.724 0.362 4.44 4 28.7 9.7
157 5 0 -4 33.918 67.835 0.362 4.42 2 11.4 0.8
158 3 2 -5 33.954 67.907 0.363 4.41 4 85.7 86.0
159 0 2 5 34.091 68.181 0.364 4.37 4 13.8 2.2
160 4 1 -5 34.279 68.558 0.366 4.32 4 30.9 11.0
161 2 2 4 34.466 68.932 0.367 4.28 4 33.6 12.8
162 1 1 5 34.506 69.013 0.368 4.27 4 4.9 0.3
163 2 4 2 34.648 69.295 0.369 4.23 4 14.6 2.4
164 1 3 4 34.691 69.382 0.369 4.22 4 47.4 25.1
165 5 1 -4 34.719 69.439 0.37 4.21 4 44.9 22.6
166 5 2 -3 34.738 69.476 0.37 4.21 4 46.6 24.2
167 4 2 2 35.051 70.103 0.373 4.13 4 61.5 41.5
168 5 2 0 35.311 70.621 0.375 4.07 4 18.2 3.6
169 1 4 3 35.358 70.717 0.376 4.06 4 48.7 25.5
170 4 3 1 35.42 70.84 0.376 4.05 4 81.4 71.1
171 0 5 1 35.445 70.889 0.376 4.04 4 8.7 0.8
172 1 5 0 35.493 70.986 0.377 4.03 4 57.2 34.9
173 2 0 -6 35.636 71.272 0.378 4.0 2 34.9 6.4
174 5 1 1 35.672 71.343 0.379 3.99 4 10.5 1.2
175 1 5 -1 35.709 71.417 0.379 3.98 4 13.8 2.0
176 3 4 1 35.745 71.489 0.379 3.97 4 54.7 31.5
177 3 4 -3 35.797 71.594 0.38 3.96 4 96.0 96.8
178 1 0 -6 36.098 72.196 0.382 3.9 2 25.5 3.4
179 3 0 4 36.402 72.805 0.385 3.84 2 30.0 4.6
180 2 1 -6 36.421 72.842 0.385 3.83 4 18.2 3.4
181 3 0 -6 36.533 73.066 0.386 3.81 2 10.9 0.6
182 1 5 1 36.541 73.081 0.386 3.81 4 13.8 1.9
183 4 3 -4 36.56 73.12 0.387 3.8 4 11.1 1.2
184 2 3 -5 36.589 73.177 0.387 3.8 4 111.4 124.9
185 1 3 -5 36.633 73.266 0.387 3.79 4 35.2 12.5
186 4 2 -5 36.65 73.3 0.387 3.79 4 26.9 7.3
187 1 4 -4 36.861 73.721 0.389 3.75 4 24.3 5.8
188 1 2 5 36.871 73.742 0.389 3.74 4 121.3 146.0
189 1 1 -6 36.879 73.758 0.39 3.74 4 87.1 75.2
190 5 2 -4 37.078 74.157 0.391 3.71 4 11.2 1.2
191 6 0 -2 37.166 74.332 0.392 3.69 2 62.0 18.8
192 1 5 -2 37.179 74.359 0.392 3.69 4 63.4 39.3
193 3 1 4 37.181 74.362 0.392 3.69 4 33.5 11.0
194 2 4 -4 37.229 74.457 0.393 3.68 4 43.8 18.7
195 3 1 -6 37.31 74.621 0.393 3.66 4 101.0 99.0
196 2 5 -1 37.322 74.643 0.394 3.66 4 26.5 6.8
197 0 5 2 37.331 74.662 0.394 3.66 4 11.9 1.4
198 4 1 3 37.512 75.025 0.395 3.63 4 3.3 0.1
199 2 5 0 37.52 75.041 0.395 3.63 4 25.1 6.1
200 4 4 -1 37.572 75.144 0.396 3.62 4 18.6 3.3
201 5 3 -2 37.586 75.171 0.396 3.61 4 9.5 0.9
202 5 3 -1 37.771 75.542 0.398 3.58 4 30.6 8.9
203 3 3 3 37.783 75.566 0.398 3.58 4 41.3 16.2
204 4 4 -2 37.796 75.592 0.398 3.58 4 47.5 21.4
205 0 4 4 37.834 75.667 0.398 3.57 4 13.5 1.7
206 3 3 -5 37.886 75.772 0.399 3.56 4 10.3 1.0
207 0 0 6 37.899 75.798 0.399 3.56 2 108.6 55.7
208 6 1 -2 37.939 75.878 0.399 3.55 4 33.4 10.5
209 5 2 1 38.007 76.013 0.4 3.54 4 92.1 79.7
210 0 3 5 38.017 76.034 0.4 3.54 4 79.3 59.1
211 5 1 -5 38.302 76.603 0.402 3.5 4 29.7 8.2
212 2 5 -2 38.363 76.726 0.403 3.49 4 22.3 4.6
213 2 3 4 38.377 76.754 0.403 3.48 4 19.9 3.7
214 6 1 -1 38.531 77.062 0.404 3.46 4 60.5 33.6
215 6 1 -3 38.582 77.164 0.405 3.45 4 59.2 32.1
216 4 4 0 38.586 77.171 0.405 3.45 4 23.1 4.9
217 2 1 5 38.606 77.212 0.405 3.45 4 22.9 4.8
218 2 4 3 38.614 77.228 0.405 3.45 4 18.4 3.1
219 5 3 -3 38.638 77.275 0.405 3.44 4 23.6 5.1
220 0 1 6 38.667 77.333 0.406 3.44 4 44.8 18.3
221 2 2 -6 38.739 77.478 0.406 3.43 4 30.3 8.3
222 4 0 -6 38.753 77.505 0.406 3.43 2 45.4 9.4
223 1 5 2 38.813 77.626 0.407 3.42 4 117.4 125.0
224 5 0 2 38.824 77.648 0.407 3.42 2 37.8 6.5
225 3 4 2 38.848 77.695 0.407 3.41 4 23.3 4.9
226 3 4 -4 38.924 77.849 0.408 3.4 4 28.6 7.4
227 4 3 2 38.939 77.877 0.408 3.4 4 0.6 0.0
228 2 5 1 38.953 77.906 0.408 3.4 4 10.5 1.0
229 1 2 -6 39.187 78.375 0.41 3.36 4 12.6 1.4
230 5 3 0 39.188 78.376 0.41 3.36 4 29.7 7.9
231 4 4 -3 39.251 78.502 0.411 3.35 4 12.3 1.3
232 3 2 4 39.484 78.968 0.413 3.32 4 2.7 0.1
233 4 1 -6 39.515 79.031 0.413 3.32 4 12.8 1.4
234 6 0 0 39.583 79.167 0.414 3.31 2 116.2 59.2
235 5 1 2 39.586 79.172 0.414 3.31 4 43.3 16.4
236 3 2 -6 39.611 79.222 0.414 3.3 4 14.5 1.8
237 6 0 -4 39.685 79.37 0.415 3.3 2 79.9 27.9
238 4 2 3 39.809 79.618 0.416 3.28 4 51.8 23.3
239 1 5 -3 39.855 79.71 0.416 3.27 4 6.9 0.4
240 1 4 4 40.116 80.231 0.418 3.24 4 14.3 1.8
241 3 5 -1 40.226 80.452 0.419 3.23 4 10.2 0.9
242 6 2 -2 40.228 80.457 0.419 3.23 4 26.6 6.0
243 6 1 0 40.342 80.684 0.42 3.21 4 17.5 2.6
244 0 5 3 40.405 80.811 0.421 3.21 4 0.5 0.0
245 6 1 -4 40.443 80.886 0.421 3.2 4 35.2 10.5
246 4 3 -5 40.483 80.965 0.421 3.2 4 58.4 28.9
247 5 2 -5 40.585 81.17 0.422 3.18 4 126.2 134.6
248 2 5 -3 40.616 81.231 0.423 3.18 4 29.9 7.5
249 1 3 5 40.697 81.394 0.423 3.17 4 36.2 11.0
250 4 4 1 40.809 81.619 0.424 3.16 4 18.3 2.8
251 6 2 -1 40.811 81.622 0.424 3.16 4 42.4 15.1
252 3 5 0 40.821 81.643 0.424 3.16 4 107.5 96.8
253 3 5 -2 40.847 81.693 0.425 3.15 4 64.6 34.9
254 6 2 -3 40.861 81.723 0.425 3.15 4 6.6 0.4
255 2 2 5 40.885 81.77 0.425 3.15 4 45.6 17.4
256 5 3 -4 40.898 81.797 0.425 3.15 4 5.0 0.2
257 0 2 6 40.945 81.889 0.425 3.14 4 32.8 9.0
258 1 0 6 40.982 81.963 0.426 3.14 2 20.6 1.8
259 2 5 2 41.584 83.168 0.431 3.08 4 44.0 15.8
260 1 1 6 41.734 83.469 0.432 3.06 4 15.4 1.9
261 4 2 -6 41.782 83.564 0.433 3.06 4 23.3 4.4
262 5 3 1 41.803 83.606 0.433 3.06 4 25.0 5.1
263 5 2 2 41.852 83.704 0.433 3.05 4 5.6 0.3
264 4 4 -4 41.902 83.805 0.434 3.05 4 93.4 70.5
265 2 4 -5 41.93 83.86 0.434 3.04 4 28.4 6.5
266 1 4 -5 41.973 83.945 0.434 3.04 4 7.9 0.5
267 5 0 -6 42.236 84.473 0.436 3.02 2 35.2 5.0
268 1 5 3 42.256 84.511 0.436 3.02 4 19.2 2.9
269 2 3 -6 42.519 85.038 0.439 2.99 4 7.8 0.5
270 6 2 0 42.6 85.2 0.439 2.99 4 40.2 12.8
271 3 5 1 42.622 85.245 0.44 2.98 4 2.4 0.0
272 4 0 4 42.637 85.273 0.44 2.98 2 104.8 43.5
273 3 5 -3 42.673 85.345 0.44 2.98 4 8.1 0.5
274 6 2 -4 42.7 85.4 0.44 2.98 4 27.9 6.2
275 5 4 -2 42.893 85.786 0.442 2.96 4 0.5 0.0
276 1 3 -6 42.959 85.918 0.442 2.96 4 24.7 4.8
277 5 1 -6 42.986 85.972 0.443 2.96 4 42.6 14.2
278 5 4 -1 43.073 86.146 0.443 2.95 4 34.0 9.0
279 3 4 3 43.085 86.17 0.443 2.95 4 67.1 35.2
280 3 4 -5 43.185 86.37 0.444 2.94 4 37.1 10.7
281 0 6 0 43.233 86.466 0.445 2.94 2 72.3 20.4
282 3 3 4 43.25 86.501 0.445 2.94 4 9.5 0.7
283 0 4 5 43.312 86.624 0.445 2.93 4 26.9 5.6
284 6 1 1 43.339 86.678 0.445 2.93 4 8.2 0.5
285 3 3 -6 43.375 86.751 0.446 2.93 4 54.4 22.9
286 4 1 4 43.385 86.77 0.446 2.93 4 13.8 1.5
287 6 1 -5 43.489 86.978 0.447 2.92 4 22.9 4.0
288 2 1 -7 43.563 87.125 0.447 2.91 4 35.7 9.9
289 4 3 3 43.571 87.141 0.447 2.91 4 34.7 9.3
290 2 4 4 43.662 87.324 0.448 2.91 4 76.5 45.2
291 1 5 -4 43.69 87.379 0.448 2.9 4 95.8 70.7
292 0 6 1 43.834 87.669 0.45 2.89 4 28.6 6.3
293 3 1 5 43.871 87.742 0.45 2.89 4 20.7 3.3
294 1 6 0 43.88 87.76 0.45 2.89 4 29.9 6.9
295 5 4 -3 43.917 87.833 0.45 2.89 4 51.7 20.5
296 1 2 6 43.981 87.963 0.451 2.89 4 25.3 4.9
297 6 3 -2 43.984 87.968 0.451 2.89 4 24.2 4.5
298 3 1 -7 44.021 88.041 0.451 2.88 4 2.5 0.0
299 2 5 -4 44.044 88.088 0.451 2.88 4 26.1 5.2
300 1 6 -1 44.085 88.169 0.452 2.88 4 73.3 41.0
301 4 4 2 44.211 88.421 0.453 2.87 4 68.3 35.5
302 5 3 -5 44.336 88.672 0.454 2.86 4 9.8 0.7
303 4 5 -1 44.375 88.751 0.454 2.86 4 0.9 0.0
304 1 1 -7 44.398 88.796 0.454 2.86 4 4.1 0.1
305 5 4 0 44.455 88.91 0.455 2.86 4 29.8 6.7
306 6 3 -1 44.56 89.119 0.455 2.85 4 59.2 26.5
307 4 5 -2 44.592 89.184 0.456 2.85 4 47.5 17.1
308 5 1 3 44.602 89.204 0.456 2.85 4 17.2 2.2
309 6 3 -3 44.609 89.219 0.456 2.85 4 91.7 63.5
310 0 5 4 44.629 89.257 0.456 2.85 4 27.6 5.7
311 2 3 5 44.633 89.266 0.456 2.85 4 40.1 12.1
312 0 3 6 44.692 89.384 0.457 2.84 4 0.4 0.0
313 7 0 -2 44.872 89.744 0.458 2.83 2 15.7 0.9
314 1 6 1 44.877 89.754 0.458 2.83 4 25.3 4.8
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (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 0 0 6.096 12.193 7.25309 1469.4 69.5 70.4 5.6
2 0 1 1 8.821 17.641 5.02325 418.2 19.8 20.0 5.6
3 1 1 0 8.97 17.94 4.9402 965.2 45.7 46.1 5.6
4 1 0 -2 11.445 22.89 3.8819 53.7 2.5 2.6 5.6
5 1 1 1 11.784 23.568 3.77173 71.4 3.4 3.4 5.6
6 0 0 2 11.815 23.631 3.76193 596.6 28.2 28.4 5.6
7 2 0 0 12.263 24.526 3.62654 959.1 45.4 45.6 5.6
8 0 2 0 13.198 26.397 3.37365 67.4 3.2 3.2 5.6
9 1 1 -2 13.234 26.468 3.36477 337.5 16.0 16.0 5.6
10 2 1 -1 13.538 27.076 3.29053 415.6 19.7 19.7 5.6
11 2 1 0 13.954 27.907 3.19437 36.3 1.7 1.7 5.6
12 2 0 -2 14.104 28.208 3.16105 1463.5 69.2 69.4 5.6
13 1 2 0 14.585 29.17 3.05894 74.0 3.5 3.5 5.6
14 1 2 -1 14.999 29.997 2.97638 2113.3 100.0 100.0 5.6
15 2 1 -2 15.61 31.221 2.86248 30.5 1.4 1.4 5.6
16 1 1 2 16.437 32.874 2.72222 1044.3 49.4 49.3 5.6
17 1 2 1 16.515 33.03 2.70974 357.5 16.9 16.9 5.6
18 2 1 1 16.688 33.375 2.68245 794.4 37.6 37.5 5.7
19 0 2 2 17.86 35.719 2.51162 272.5 12.9 12.8 5.7
20 1 1 -3 18.233 36.467 2.46185 24.0 1.1 1.1 5.7
21 3 0 -2 18.62 37.239 2.41253 45.5 2.2 2.1 5.7
22 0 1 3 19.127 38.254 2.35081 193.7 9.2 9.1 5.7
23 2 2 -2 19.508 39.015 2.3067 72.5 3.4 3.4 5.7
24 3 1 0 19.782 39.563 2.27599 535.2 25.3 25.1 5.7
25 2 2 1 20.405 40.809 2.20933 37.9 1.8 1.8 5.7
26 0 3 1 20.944 41.888 2.15488 85.0 4.0 4.0 5.7
27 1 2 -3 21.724 43.447 2.0811 89.7 4.2 4.2 5.7
28 1 1 3 21.922 43.844 2.06317 56.6 2.7 2.6 5.7
29 3 2 -1 22.25 44.5 2.03429 231.5 11.0 10.8 5.7
30 1 3 1 22.461 44.923 2.01612 123.7 5.9 5.8 5.7
31 3 1 -3 22.515 45.031 2.01154 61.6 2.9 2.9 5.7
32 2 2 -3 22.793 45.587 1.98828 40.4 1.9 1.9 5.7
33 1 0 -4 22.892 45.784 1.98016 41.1 1.9 1.9 5.7
34 1 3 -2 23.317 46.634 1.94606 25.7 1.2 1.2 5.7
35 2 0 -4 23.382 46.764 1.94095 61.7 2.9 2.9 5.7
36 2 3 -1 23.505 47.009 1.93138 127.8 6.0 5.9 5.7
37 1 1 -4 23.916 47.833 1.90003 576.8 27.3 26.8 5.7
38 4 0 -2 24.125 48.25 1.88456 115.1 5.4 5.4 5.7
39 2 1 -4 24.39 48.781 1.86531 21.3 1.0 1.0 5.7
40 4 1 -1 24.828 49.656 1.83447 290.7 13.8 13.5 5.7
41 4 0 0 25.138 50.276 1.81327 148.0 7.0 6.9 5.8
42 1 3 2 25.425 50.851 1.79412 32.0 1.5 1.5 5.8
43 3 2 1 25.465 50.93 1.79152 56.5 2.7 2.6 5.8
44 3 2 -3 25.529 51.058 1.78732 450.1 21.3 20.8 5.8
45 3 0 -4 25.565 51.131 1.78495 34.5 1.6 1.6 5.8
46 2 3 1 25.602 51.203 1.7826 482.8 22.8 22.4 5.8
47 2 1 3 26.131 52.261 1.74897 39.0 1.8 1.8 5.8
48 3 1 2 26.418 52.837 1.73127 108.1 5.1 5.0 5.8
49 3 1 -4 26.512 53.024 1.72559 27.1 1.3 1.3 5.8
50 0 4 0 27.171 54.342 1.68683 175.1 8.3 8.1 5.8
51 2 2 -4 27.248 54.497 1.68239 37.0 1.8 1.7 5.8
52 0 3 3 27.389 54.778 1.67442 312.3 14.8 14.4 5.8
53 2 3 -3 27.642 55.285 1.66026 66.7 3.2 3.1 5.8
54 3 3 0 27.889 55.778 1.64673 101.8 4.8 4.7 5.8
55 1 1 4 27.949 55.899 1.64347 166.9 7.9 7.7 5.8
56 1 4 -1 28.204 56.409 1.62981 100.5 4.8 4.6 5.8
57 4 1 1 28.769 57.538 1.60048 48.9 2.3 2.2 5.8
58 4 0 -4 29.167 58.334 1.58052 186.6 8.8 8.6 5.8
59 4 2 -3 29.597 59.195 1.55958 37.6 1.8 1.7 5.8
60 0 4 2 30.03 60.059 1.53918 74.8 3.5 3.4 5.8
61 2 1 -5 30.068 60.136 1.5374 99.5 4.7 4.6 5.8
62 2 4 0 30.24 60.48 1.52947 51.5 2.4 2.4 5.8
63 2 4 -2 31.171 62.342 1.48819 384.6 18.2 17.5 5.8
64 1 3 -4 31.217 62.434 1.48622 40.3 1.9 1.8 5.8
65 5 1 -1 31.365 62.729 1.47993 74.3 3.5 3.4 5.9
66 0 1 5 31.632 63.265 1.46869 45.5 2.2 2.1 5.9
67 4 0 2 31.801 63.602 1.46171 76.0 3.6 3.5 5.9
68 4 3 -1 31.985 63.969 1.45421 190.1 9.0 8.6 5.9
69 2 2 -5 32.591 65.182 1.43006 24.3 1.1 1.1 5.9
70 1 4 -3 32.796 65.593 1.42209 29.5 1.4 1.3 5.9
71 5 1 0 32.897 65.795 1.41821 107.3 5.1 4.9 5.9
72 2 3 3 33.1 66.2 1.4105 137.0 6.5 6.2 5.9
73 3 4 -1 33.196 66.393 1.40688 54.9 2.6 2.5 5.9
74 2 4 -3 33.615 67.23 1.39138 32.7 1.5 1.5 5.9
75 4 3 -3 33.778 67.555 1.38547 49.2 2.3 2.2 5.9
76 3 2 3 33.846 67.692 1.38301 159.4 7.5 7.2 5.9
77 3 2 -5 33.954 67.907 1.37914 86.0 4.1 3.9 5.9
78 1 3 4 34.691 69.382 1.35338 47.7 2.3 2.2 5.9
79 5 2 -3 34.738 69.476 1.35178 24.2 1.1 1.1 5.9
80 4 2 2 35.051 70.103 1.34123 41.5 2.0 1.9 5.9
81 1 4 3 35.358 70.717 1.33108 25.5 1.2 1.1 5.9
82 4 3 1 35.42 70.84 1.32907 71.9 3.4 3.2 5.9
83 1 5 0 35.493 70.986 1.32669 34.9 1.7 1.6 5.9
84 3 4 1 35.745 71.489 1.31858 31.5 1.5 1.4 5.9
85 3 4 -3 35.797 71.594 1.3169 96.8 4.6 4.3 5.9
86 2 3 -5 36.589 73.177 1.29228 124.9 5.9 5.6 6.0
87 1 1 -6 36.879 73.758 1.28353 227.1 10.7 10.2 6.0
88 1 5 -2 37.179 74.359 1.27464 69.1 3.3 3.1 6.0
89 3 1 -6 37.31 74.621 1.27081 107.2 5.1 4.8 6.0
90 4 4 -2 37.796 75.592 1.25688 46.5 2.2 2.1 6.0
91 0 0 6 37.899 75.798 1.25398 55.7 2.6 2.5 6.0
92 5 2 1 38.007 76.013 1.25096 138.8 6.6 6.2 6.0
93 6 1 -1 38.531 77.062 1.23653 33.6 1.6 1.5 6.0
94 6 1 -3 38.582 77.164 1.23514 41.7 2.0 1.9 6.0
95 0 1 6 38.667 77.333 1.23287 26.5 1.3 1.2 6.0
96 1 5 2 38.813 77.626 1.22895 131.4 6.2 5.8 6.0
97 6 0 0 39.583 79.167 1.20885 77.4 3.7 3.4 6.0
98 6 0 -4 39.685 79.37 1.20626 27.9 1.3 1.2 6.0
99 4 2 3 39.809 79.618 1.20312 23.3 1.1 1.0 6.0
100 4 3 -5 40.483 80.965 1.18647 28.9 1.4 1.3 6.1
101 5 2 -5 40.585 81.17 1.18399 134.6 6.4 5.9 6.1
102 3 5 0 40.821 81.643 1.17834 150.0 7.1 6.6 6.1
103 4 4 -4 41.902 83.805 1.15335 77.1 3.6 3.4 6.1
104 4 0 4 42.637 85.273 1.1372 43.5 2.1 1.9 6.1
105 3 4 3 43.085 86.17 1.12766 44.2 2.1 1.9 6.1
106 3 3 -6 43.375 86.751 1.12159 24.4 1.2 1.1 6.1
107 1 5 -4 43.69 87.379 1.11513 115.9 5.5 5.0 6.2
108 1 6 -1 44.085 88.169 1.10717 41.0 1.9 1.8 6.2
109 4 4 2 44.211 88.421 1.10466 35.5 1.7 1.5 6.2
110 6 3 -1 44.56 89.119 1.09781 26.5 1.3 1.1 6.2
111 6 3 -3 44.609 89.219 1.09684 100.6 4.8 4.3 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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