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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DATOLITE
5, t-datolite, at 295'K, f-datolite
CaBSiO(4)(OH)
Monoclinic P 2(1)/c Z = 4
P2(1)/c
28 .2 .11
Ref.Str.:
Rinaldi R., Gatta G.D., Angel R.J. (2010)
* Amer. Mineral., 95, 1413-1421
R: from Valmozzola, Parma, Italy.
See U(ij) in the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.8354 alpha = 90.0
b = 7.6082 beta = 90.16
c = 9.6335 gamma = 90.0
Unit cell volume (cub. angs.) = 354.4
Molar volume ( cub.cm/mol.) = 53.37
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0083 0.6062 0.1639 0.0 Ca = 1.00
2 0.5684 0.0895 0.8409 0.0 B = 1.00
3 0.4688 0.2661 0.0844 0.0 Si = 1.00
4 0.2405 0.401 0.0375 0.0 O = 1.00
5 0.6699 0.199 0.9573 0.0 O = 1.00
6 0.6751 0.3347 0.2104 0.0 O = 1.00
7 0.3151 0.0879 0.146 0.0 O = 1.00
8 0.2585 0.0865 0.8366 0.0 O = 1.00
9 0.207 0.0523 0.9121 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0083 0.6062 0.1639
2 2 0.5684 0.0895 0.8409
3 3 0.4688 0.2661 0.0844
4 4 0.2405 0.401 0.0375
5 5 0.6699 0.199 0.9573
6 6 0.6751 0.3347 0.2104
7 7 0.3151 0.0879 0.146
8 8 0.2585 0.0865 0.8366
9 9 0.207 0.0523 0.9121
10 1 0.9917 0.1062 0.3361
11 2 0.4316 0.5895 0.6591
12 3 0.5312 0.7661 0.4156
13 4 0.7595 0.901 0.4625
14 5 0.3301 0.699 0.5427
15 6 0.3249 0.8347 0.2896
16 7 0.6849 0.5879 0.354
17 8 0.7415 0.5865 0.6634
18 9 0.793 0.5523 0.5879
19 1 0.0083 0.8938 0.6639
20 2 0.5684 0.4105 0.3409
21 3 0.4688 0.2339 0.5844
22 4 0.2405 0.099 0.5375
23 5 0.6699 0.301 0.4573
24 6 0.6751 0.1653 0.7104
25 7 0.3151 0.4121 0.646
26 8 0.2585 0.4135 0.3366
27 9 0.207 0.4477 0.4121
28 1 0.9917 0.3938 0.8361
29 2 0.4316 0.9105 0.1591
30 3 0.5312 0.7339 0.9156
31 4 0.7595 0.599 0.9625
32 5 0.3301 0.801 0.0427
33 6 0.3249 0.6653 0.7896
34 7 0.6849 0.9121 0.854
35 8 0.7415 0.9135 0.1634
36 9 0.793 0.9477 0.0879
X-ray density (g/cm cub.) = 3.0
MU (1/cm) = 171.267 Mass attenuation coefficient (cm**2/g) = 57.14
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 8
2.2775 4
2.6584 6
2.6121 6
2.4156 7
2.5239 8
2.2802 4
2.4475 5
2.6705 8
2 B 1.872 4
1.4794 5
1.4989 8
1.4771 6
1.4677 7
3 Si 2.1 4
1.5728 4
1.6467 5
1.6537 6
1.6575 7
4 O 3.264 11
2.6978 5
3.2497 5
2.7254 6
3.2453 6
2.6265 7
3.0788 8
2.8843 8
3.0159 4
2.8616 4
3.0739 5
3.149 6
5 O 3.264 10
3.2497 4
2.6978 4
2.6485 6
2.6422 7
3.1945 8
2.4551 8
2.3919 6
3.0739 4
2.4 7
2.9631 8
6 O 3.264 10
3.2453 4
2.7254 4
2.6485 5
2.6337 7
2.3715 7
2.3919 5
3.1267 8
2.4302 8
3.149 4
3.2527 8
7 O 3.264 9
2.6265 4
2.6422 5
2.6337 6
2.9926 8
2.3715 6
3.096 8
2.4 5
2.4571 8
3.0797 8
8 O 3.264 12
3.0788 4
2.4551 5
3.1945 5
2.9926 7
2.8843 4
2.4302 6
3.1267 6
3.096 7
2.9631 5
3.2527 6
2.4571 7
3.0797 7
9 H 1.632 1
0.8125 8
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 0 1 1 7.412 14.825 0.084 117.21 4 12.9 61.7
2 1 0 0 9.166 18.333 0.103 75.88 2 30.2 110.0
3 0 0 2 9.202 18.404 0.104 75.28 2 9.9 11.8
4 1 1 0 10.88 21.76 0.123 53.24 4 4.0 2.7
5 0 1 2 10.91 21.821 0.123 52.93 4 2.2 0.8
6 0 2 0 11.682 23.365 0.131 45.89 2 22.2 36.0
7 1 1 -1 11.819 23.638 0.133 44.79 4 32.5 150.3
8 1 1 1 11.839 23.678 0.133 44.63 4 43.9 273.8
9 0 2 1 12.574 25.148 0.141 39.33 4 4.5 2.6
10 1 0 -2 13.027 26.054 0.146 36.51 2 16.2 15.2
11 1 0 2 13.064 26.127 0.147 36.29 2 67.6 263.8
12 1 1 -2 14.306 28.612 0.16 29.93 4 78.1 581.6
13 1 1 2 14.34 28.68 0.161 29.78 4 59.1 331.6
14 1 2 0 14.93 29.86 0.167 27.32 4 61.6 330.5
15 0 2 2 14.953 29.905 0.167 27.23 4 36.2 113.3
16 0 1 3 15.092 30.184 0.169 26.69 4 3.7 1.2
17 1 2 -1 15.642 31.285 0.175 24.72 4 76.1 456.4
18 1 2 1 15.658 31.316 0.175 24.66 4 60.7 289.7
19 1 2 -2 17.638 35.276 0.197 19.05 4 12.9 10.2
20 1 2 2 17.666 35.332 0.197 18.98 4 25.4 39.1
21 1 1 -3 17.751 35.503 0.198 18.78 4 43.8 115.0
22 1 1 3 17.793 35.586 0.198 18.69 4 67.6 272.3
23 0 2 3 18.295 36.59 0.204 17.58 4 10.3 6.0
24 0 3 1 18.305 36.61 0.204 17.56 4 15.4 13.2
25 2 0 0 18.578 37.157 0.207 16.99 2 14.6 5.8
26 0 0 4 18.653 37.306 0.208 16.85 2 57.1 87.5
27 2 1 0 19.53 39.06 0.217 15.22 4 10.5 5.3
28 0 1 4 19.602 39.203 0.218 15.1 4 45.4 99.3
29 1 3 0 20.058 40.116 0.223 14.34 4 58.6 156.8
30 0 3 2 20.075 40.151 0.223 14.32 4 70.1 224.1
31 2 1 -1 20.092 40.184 0.223 14.29 4 54.5 135.0
32 2 1 1 20.117 40.234 0.223 14.25 4 2.0 0.2
33 1 2 -3 20.593 41.185 0.228 13.53 4 72.8 228.3
34 1 3 -1 20.614 41.228 0.229 13.5 4 9.9 4.2
35 1 3 1 20.626 41.252 0.229 13.48 4 29.1 36.4
36 1 2 3 20.629 41.259 0.229 13.47 4 61.0 159.4
37 2 0 -2 20.86 41.72 0.231 13.14 2 43.5 39.6
38 2 0 2 20.909 41.817 0.232 13.07 2 11.3 2.7
39 1 0 -4 20.911 41.822 0.232 13.07 2 46.9 45.8
40 1 0 4 20.959 41.919 0.232 13.0 2 62.1 79.8
41 2 1 -2 21.728 43.456 0.24 11.99 4 3.7 0.5
42 2 1 2 21.775 43.55 0.241 11.94 4 6.4 1.6
43 1 1 -4 21.777 43.555 0.241 11.93 4 35.7 48.4
44 1 1 4 21.824 43.648 0.241 11.88 4 15.1 8.6
45 2 2 0 22.179 44.358 0.245 11.45 4 26.7 26.1
46 1 3 -2 22.224 44.449 0.246 11.4 4 26.9 26.3
47 0 2 4 22.244 44.487 0.246 11.38 4 13.6 6.7
48 1 3 2 22.247 44.495 0.246 11.37 4 3.0 0.3
49 2 2 -1 22.687 45.374 0.25 10.88 4 53.2 98.2
50 2 2 1 22.71 45.419 0.251 10.86 4 61.9 132.4
51 0 3 3 22.77 45.54 0.251 10.79 4 38.6 51.3
52 0 4 0 23.889 47.779 0.263 9.68 2 59.6 54.7
53 2 2 -2 24.182 48.364 0.266 9.42 4 12.8 4.9
54 2 2 2 24.225 48.45 0.266 9.38 4 28.4 24.0
55 1 2 -4 24.227 48.454 0.266 9.38 4 32.2 31.0
56 2 1 -3 24.264 48.528 0.267 9.34 4 63.0 118.0
57 1 2 4 24.27 48.54 0.267 9.34 4 4.8 0.7
58 2 1 3 24.329 48.657 0.267 9.29 4 70.4 146.8
59 0 1 5 24.357 48.713 0.268 9.26 4 22.1 14.4
60 0 4 1 24.38 48.761 0.268 9.24 4 36.7 39.7
61 1 3 -3 24.726 49.452 0.272 8.95 4 5.2 0.8
62 1 3 3 24.758 49.516 0.272 8.93 4 18.5 9.7
63 1 4 0 25.797 51.593 0.282 8.13 4 65.4 110.8
64 0 4 2 25.811 51.622 0.283 8.12 4 46.3 55.4
65 2 3 0 26.115 52.231 0.286 7.9 4 5.8 0.8
66 0 3 4 26.172 52.345 0.286 7.86 4 41.8 43.7
67 1 1 -5 26.213 52.427 0.287 7.84 4 25.8 16.6
68 1 4 -1 26.256 52.512 0.287 7.81 4 13.4 4.4
69 1 1 5 26.264 52.528 0.287 7.8 4 10.9 3.0
70 1 4 1 26.266 52.532 0.287 7.8 4 23.1 13.2
71 2 2 -3 26.538 53.077 0.29 7.62 4 13.0 4.1
72 2 3 -1 26.566 53.132 0.29 7.6 4 36.6 32.5
73 2 3 1 26.586 53.172 0.291 7.59 4 1.3 0.0
74 2 2 3 26.599 53.197 0.291 7.58 4 15.0 5.4
75 0 2 5 26.625 53.25 0.291 7.56 4 70.9 121.2
76 2 0 -4 26.796 53.593 0.293 7.45 2 75.8 68.2
77 2 0 4 26.876 53.753 0.293 7.4 2 17.6 3.7
78 2 1 -4 27.519 55.039 0.3 7.02 4 30.8 21.2
79 2 1 4 27.598 55.196 0.301 6.97 4 81.8 148.6
80 1 4 -2 27.612 55.224 0.301 6.96 4 3.4 0.3
81 1 4 2 27.631 55.263 0.301 6.95 4 4.6 0.5
82 2 3 -2 27.906 55.813 0.304 6.8 4 78.7 134.0
83 2 3 2 27.945 55.891 0.304 6.78 4 69.8 105.2
84 1 3 -4 27.947 55.895 0.304 6.77 4 60.2 78.1
85 1 3 4 27.986 55.972 0.305 6.75 4 53.7 62.0
86 0 4 3 28.079 56.158 0.306 6.7 4 11.2 2.7
87 1 2 -5 28.376 56.751 0.308 6.54 4 43.2 38.9
88 1 2 5 28.424 56.847 0.309 6.52 4 25.3 13.3
89 3 0 0 28.548 57.097 0.31 6.46 2 62.5 40.2
90 0 0 6 28.669 57.339 0.311 6.39 2 47.7 23.2
91 3 1 0 29.243 58.485 0.317 6.11 4 7.1 1.0
92 0 1 6 29.362 58.723 0.318 6.06 4 5.8 0.6
93 2 2 -4 29.617 59.235 0.321 5.94 4 47.3 42.4
94 3 1 -1 29.656 59.313 0.321 5.92 4 4.8 0.4
95 3 1 1 29.684 59.369 0.321 5.91 4 13.2 3.3
96 2 2 4 29.692 59.385 0.322 5.91 4 8.3 1.3
97 1 4 -3 29.782 59.564 0.322 5.87 4 1.9 0.1
98 1 4 3 29.81 59.62 0.323 5.86 4 26.4 13.0
99 2 3 -3 30.058 60.116 0.325 5.75 4 17.6 5.7
100 2 3 3 30.114 60.227 0.326 5.72 4 8.4 1.3
101 0 3 5 30.138 60.276 0.326 5.71 4 11.7 2.5
102 3 0 -2 30.234 60.468 0.327 5.67 2 9.9 0.9
103 3 0 2 30.289 60.579 0.327 5.65 2 73.2 48.2
104 1 0 -6 30.337 60.675 0.328 5.63 2 72.3 46.9
105 1 0 6 30.393 60.786 0.328 5.61 2 61.0 33.2
106 0 5 1 30.83 61.66 0.333 5.43 4 17.2 5.1
107 3 1 -2 30.904 61.809 0.333 5.4 4 50.5 43.8
108 3 1 2 30.959 61.918 0.334 5.38 4 34.7 20.7
109 1 1 -6 31.007 62.013 0.334 5.36 4 1.0 0.0
110 2 4 0 31.016 62.032 0.334 5.36 4 12.7 2.8
111 1 1 6 31.061 62.123 0.335 5.34 4 12.6 2.7
112 0 4 4 31.067 62.134 0.335 5.34 4 13.0 2.9
113 3 2 0 31.267 62.534 0.337 5.27 4 23.0 8.8
114 2 1 -5 31.364 62.728 0.338 5.23 4 2.9 0.1
115 0 2 6 31.381 62.763 0.338 5.22 4 57.6 55.2
116 2 4 -1 31.42 62.84 0.338 5.21 4 33.8 19.0
117 2 4 1 31.438 62.876 0.339 5.2 4 1.4 0.0
118 2 1 5 31.454 62.909 0.339 5.2 4 15.1 3.8
119 3 2 -1 31.665 63.33 0.341 5.12 4 34.8 19.8
120 3 2 1 31.692 63.384 0.341 5.11 4 35.9 21.0
121 1 3 -5 31.764 63.527 0.342 5.09 4 1.4 0.0
122 1 3 5 31.808 63.617 0.342 5.07 4 21.3 7.4
123 1 5 0 32.052 64.104 0.344 4.99 4 29.0 13.3
124 0 5 2 32.065 64.129 0.345 4.98 4 23.2 8.6
125 1 5 -1 32.453 64.907 0.348 4.86 4 49.0 37.2
126 1 5 1 32.462 64.925 0.348 4.85 4 25.4 10.0
127 2 4 -2 32.633 65.267 0.35 4.8 4 21.2 6.9
128 2 4 2 32.669 65.338 0.35 4.79 4 42.0 26.9
129 1 4 -4 32.671 65.341 0.35 4.79 4 25.0 9.5
130 1 4 4 32.706 65.412 0.351 4.78 4 37.9 21.9
131 3 2 -2 32.869 65.738 0.352 4.72 4 7.5 0.8
132 3 2 2 32.922 65.844 0.353 4.71 4 10.4 1.6
133 2 3 -4 32.928 65.857 0.353 4.71 4 8.1 1.0
134 3 1 -3 32.932 65.864 0.353 4.71 4 39.1 22.9
135 1 2 -6 32.968 65.936 0.353 4.69 4 28.4 12.1
136 2 3 4 32.999 65.998 0.354 4.68 4 8.0 1.0
137 3 1 3 33.011 66.023 0.354 4.68 4 26.1 10.1
138 1 2 6 33.021 66.041 0.354 4.68 4 23.0 7.9
139 2 2 -5 33.313 66.627 0.357 4.59 4 13.8 2.8
140 2 2 5 33.401 66.802 0.357 4.57 4 27.5 11.0
141 1 5 -2 33.651 67.302 0.36 4.49 4 4.2 0.3
142 1 5 2 33.669 67.337 0.36 4.49 4 23.1 7.6
143 0 5 3 34.068 68.136 0.364 4.38 4 13.0 2.4
144 3 3 0 34.489 68.979 0.368 4.27 4 60.5 49.9
145 0 3 6 34.598 69.196 0.369 4.24 4 20.2 5.5
146 2 4 -3 34.611 69.222 0.369 4.24 4 27.8 10.4
147 2 4 3 34.663 69.326 0.369 4.23 4 3.6 0.2
148 0 1 7 34.666 69.332 0.369 4.23 4 11.0 1.6
149 0 4 5 34.685 69.371 0.369 4.22 4 1.2 0.0
150 3 2 -3 34.836 69.672 0.371 4.18 4 9.7 1.3
151 3 3 -1 34.868 69.736 0.371 4.18 4 1.1 0.0
152 3 3 1 34.894 69.787 0.371 4.17 4 11.9 1.9
153 3 2 3 34.913 69.826 0.372 4.17 4 42.2 23.6
154 3 0 -4 35.052 70.104 0.373 4.13 2 25.0 4.1
155 2 0 -6 35.112 70.224 0.373 4.12 2 6.8 0.3
156 3 0 4 35.155 70.309 0.374 4.11 2 8.7 0.5
157 2 0 6 35.214 70.429 0.374 4.09 2 11.6 0.9
158 1 5 -3 35.606 71.212 0.378 4.0 4 51.7 34.0
159 1 5 3 35.631 71.263 0.378 4.0 4 63.8 51.9
160 3 1 -4 35.674 71.348 0.379 3.99 4 23.2 6.9
161 2 1 -6 35.734 71.467 0.379 3.98 4 9.0 1.0
162 3 1 4 35.776 71.552 0.379 3.97 4 26.1 8.6
163 2 1 6 35.835 71.671 0.38 3.95 4 3.6 0.2
164 3 3 -2 36.018 72.037 0.382 3.92 4 10.1 1.3
165 3 3 2 36.069 72.138 0.382 3.9 4 3.6 0.2
166 1 3 -6 36.113 72.226 0.383 3.9 4 21.5 5.7
167 1 3 6 36.164 72.328 0.383 3.88 4 24.7 7.5
168 1 1 -7 36.176 72.352 0.383 3.88 4 45.4 25.5
169 1 4 -5 36.203 72.406 0.383 3.88 4 22.0 6.0
170 1 1 7 36.235 72.47 0.384 3.87 4 21.0 5.4
171 1 4 5 36.245 72.49 0.384 3.87 4 41.2 20.9
172 2 3 -5 36.445 72.889 0.386 3.83 4 0.6 0.0
173 0 2 7 36.528 73.056 0.386 3.81 4 3.1 0.1
174 2 3 5 36.529 73.058 0.386 3.81 4 14.7 2.6
175 2 5 0 36.736 73.473 0.388 3.77 4 20.5 5.1
176 0 5 4 36.783 73.567 0.389 3.76 4 29.1 10.1
177 2 5 -1 37.109 74.219 0.392 3.7 4 8.8 0.9
178 2 5 1 37.126 74.252 0.392 3.7 4 9.7 1.1
179 2 4 -4 37.301 74.603 0.393 3.66 4 2.3 0.1
180 2 4 4 37.368 74.736 0.394 3.65 4 16.9 3.3
181 0 6 0 37.406 74.812 0.394 3.65 2 76.3 33.8
182 3 2 -4 37.515 75.03 0.395 3.63 4 53.2 32.7
183 2 2 -6 37.573 75.147 0.396 3.62 4 36.3 15.2
184 3 2 4 37.615 75.23 0.396 3.61 4 8.2 0.8
185 2 2 6 37.673 75.346 0.397 3.6 4 22.5 5.8
186 0 6 1 37.785 75.57 0.398 3.58 4 35.2 14.1
187 3 3 -3 37.912 75.824 0.399 3.56 4 29.1 9.6
188 3 3 3 37.987 75.974 0.4 3.55 4 33.3 12.5
189 1 2 -7 38.007 76.015 0.4 3.54 4 25.0 7.1
190 1 2 7 38.065 76.131 0.4 3.53 4 45.0 22.8
191 2 5 -2 38.237 76.474 0.402 3.51 4 28.4 9.0
192 2 5 2 38.27 76.54 0.402 3.5 4 34.0 12.9
193 1 5 -4 38.272 76.543 0.402 3.5 4 29.9 10.0
194 1 5 4 38.305 76.61 0.402 3.49 4 36.8 15.1
195 3 4 0 38.786 77.572 0.407 3.42 4 65.5 46.8
196 0 4 6 38.89 77.78 0.408 3.41 4 79.5 68.5
197 1 6 0 38.903 77.806 0.408 3.4 4 1.1 0.0
198 0 6 2 38.914 77.829 0.408 3.4 4 4.4 0.2
199 3 1 -5 39.081 78.161 0.409 3.38 4 18.8 3.8
200 3 4 -1 39.148 78.297 0.41 3.37 4 27.0 7.8
201 3 4 1 39.173 78.346 0.41 3.36 4 34.2 12.6
202 3 1 5 39.204 78.408 0.41 3.36 4 20.9 4.7
203 1 6 -1 39.273 78.546 0.411 3.35 4 8.9 0.9
204 1 6 1 39.281 78.562 0.411 3.35 4 24.5 6.4
205 0 3 7 39.554 79.109 0.413 3.31 4 8.8 0.8
206 4 0 0 39.584 79.167 0.414 3.31 2 72.1 27.4
207 0 0 8 39.767 79.534 0.415 3.28 2 42.2 9.3
208 2 5 -3 40.099 80.198 0.418 3.24 4 60.1 37.3
209 2 5 3 40.148 80.296 0.419 3.24 4 72.5 54.2
210 0 5 5 40.169 80.339 0.419 3.23 4 26.0 6.9
211 4 1 0 40.18 80.361 0.419 3.23 4 35.9 13.3
212 3 4 -2 40.254 80.508 0.419 3.22 4 21.1 4.6
213 3 4 2 40.303 80.606 0.42 3.22 4 11.8 1.4
214 1 4 -6 40.346 80.691 0.42 3.21 4 0.9 0.0
215 0 1 8 40.363 80.727 0.42 3.21 4 63.6 41.3
216 1 6 -2 40.386 80.772 0.421 3.21 4 7.0 0.5
217 1 4 6 40.394 80.789 0.421 3.21 4 6.0 0.4
218 1 6 2 40.402 80.805 0.421 3.21 4 36.7 13.7
219 3 3 -4 40.518 81.036 0.422 3.19 4 28.8 8.4
220 4 1 -1 40.535 81.07 0.422 3.19 4 18.6 3.5
221 4 1 1 40.568 81.136 0.422 3.19 4 26.7 7.2
222 2 3 -6 40.575 81.15 0.422 3.19 4 11.9 1.4
223 3 3 4 40.616 81.232 0.423 3.18 4 66.1 44.3
224 2 1 -7 40.632 81.263 0.423 3.18 4 39.7 15.9
225 2 4 -5 40.666 81.332 0.423 3.18 4 21.9 4.8
226 2 3 6 40.673 81.346 0.423 3.17 4 21.0 4.5
227 2 1 7 40.745 81.491 0.424 3.17 4 18.3 3.4
228 2 4 5 40.747 81.495 0.424 3.17 4 0.1 0.0
229 0 6 3 40.776 81.553 0.424 3.16 4 23.2 5.4
230 3 2 -5 40.87 81.741 0.425 3.15 4 51.9 27.0
231 3 2 5 40.992 81.985 0.426 3.14 4 45.8 21.0
232 1 3 -7 41.0 82.0 0.426 3.14 4 15.4 2.4
233 4 0 -2 41.036 82.072 0.426 3.13 2 11.8 0.7
234 1 3 7 41.057 82.114 0.426 3.13 4 27.4 7.5
235 4 0 2 41.101 82.202 0.427 3.13 2 5.0 0.1
236 1 0 -8 41.207 82.414 0.428 3.12 2 29.1 4.2
237 1 0 8 41.272 82.544 0.428 3.11 2 24.8 3.0
238 1 5 -5 41.618 83.237 0.431 3.07 4 27.4 7.3
239 4 1 -2 41.628 83.257 0.431 3.07 4 8.7 0.7
240 1 5 5 41.659 83.318 0.431 3.07 4 14.7 2.1
241 4 1 2 41.693 83.386 0.432 3.07 4 16.7 2.7
242 1 1 -8 41.799 83.597 0.433 3.06 4 7.8 0.6
243 1 1 8 41.863 83.727 0.433 3.05 4 18.4 3.3
244 4 2 0 41.959 83.919 0.434 3.04 4 2.5 0.1
245 3 4 -3 42.09 84.18 0.435 3.03 4 20.6 4.1
246 0 2 8 42.141 84.281 0.436 3.03 4 15.4 2.3
247 3 4 3 42.163 84.326 0.436 3.02 4 14.3 2.0
248 1 6 -3 42.229 84.458 0.436 3.02 4 15.9 2.4
249 1 6 3 42.253 84.507 0.436 3.02 4 21.0 4.2
250 4 2 -1 42.311 84.622 0.437 3.01 4 5.7 0.3
251 4 2 1 42.344 84.687 0.437 3.01 4 38.3 14.0
252 2 2 -7 42.407 84.814 0.438 3.0 4 48.8 22.7
253 2 2 7 42.52 85.04 0.439 2.99 4 52.7 26.4
254 3 0 -6 42.55 85.1 0.439 2.99 2 55.5 14.7
255 2 5 -4 42.677 85.353 0.44 2.98 4 5.7 0.3
256 3 0 6 42.695 85.39 0.44 2.98 2 78.2 29.0
257 2 5 4 42.741 85.483 0.441 2.97 4 9.2 0.8
258 3 1 -6 43.139 86.278 0.444 2.94 4 27.4 7.0
259 3 1 6 43.284 86.568 0.445 2.93 4 33.0 10.1
260 2 6 0 43.31 86.619 0.445 2.93 4 30.9 8.9
261 0 6 4 43.355 86.71 0.446 2.93 4 47.6 21.2
262 4 2 -2 43.397 86.794 0.446 2.92 4 7.5 0.5
263 4 1 -3 43.451 86.902 0.446 2.92 4 16.8 2.6
264 4 2 2 43.462 86.923 0.447 2.92 4 28.8 7.7
265 4 1 3 43.548 87.095 0.447 2.91 4 7.9 0.6
266 1 2 -8 43.567 87.133 0.447 2.91 4 20.7 4.0
267 1 2 8 43.631 87.262 0.448 2.91 4 17.9 3.0
268 2 6 -1 43.668 87.337 0.448 2.91 4 44.2 18.1
269 2 6 1 43.685 87.369 0.448 2.9 4 17.6 2.9
270 0 4 7 43.698 87.396 0.448 2.9 4 3.7 0.1
271 3 3 -5 43.821 87.642 0.449 2.9 4 20.1 3.7
272 3 3 5 43.942 87.883 0.45 2.89 4 21.5 4.2
273 3 5 0 44.12 88.24 0.452 2.88 4 4.7 0.2
274 0 5 6 44.222 88.443 0.453 2.87 4 12.0 1.3
275 3 5 -1 44.474 88.949 0.455 2.86 4 17.1 2.7
276 3 5 1 44.499 88.997 0.455 2.85 4 42.5 16.4
277 3 4 -4 44.647 89.295 0.456 2.85 4 63.8 36.9
278 2 4 -6 44.704 89.408 0.457 2.84 4 59.5 32.0
279 3 4 4 44.744 89.488 0.457 2.84 4 3.2 0.1
280 2 6 -2 44.76 89.52 0.457 2.84 4 25.6 5.9
281 2 6 2 44.792 89.584 0.457 2.84 4 10.5 1.0
282 1 6 -4 44.794 89.587 0.457 2.84 4 10.4 1.0
283 2 4 6 44.8 89.601 0.457 2.84 4 36.9 12.3
284 1 6 4 44.826 89.652 0.458 2.84 4 8.7 0.7
285 4 3 0 44.901 89.803 0.458 2.83 4 33.0 9.8
286 3 2 -6 44.902 89.804 0.458 2.83 4 13.3 1.6
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 0 1 1 7.412 14.825 5.97069 61.7 8.3 8.4 5.6
2 1 0 0 9.166 18.333 4.83538 110.0 14.7 14.9 5.6
3 0 0 2 9.202 18.404 4.81673 11.8 1.6 1.6 5.6
4 0 2 0 11.682 23.365 3.8041 36.0 4.8 4.9 5.6
5 1 1 1 11.839 23.678 3.75453 424.1 56.9 57.2 5.6
6 1 0 -2 13.027 26.054 3.41723 15.2 2.0 2.0 5.6
7 1 0 2 13.064 26.127 3.40782 263.8 35.4 35.5 5.6
8 1 1 -2 14.306 28.612 3.11724 581.6 78.0 78.1 5.6
9 1 1 2 14.34 28.68 3.11009 331.6 44.4 44.5 5.6
10 1 2 0 14.93 29.86 2.98977 443.8 59.5 59.6 5.6
11 1 2 -1 15.642 31.285 2.8568 746.1 100.0 100.0 5.6
12 1 2 2 17.666 35.332 2.53827 49.3 6.6 6.6 5.7
13 1 1 -3 17.751 35.503 2.52643 115.0 15.4 15.4 5.7
14 1 1 3 17.793 35.586 2.52073 272.3 36.5 36.4 5.7
15 0 3 1 18.305 36.61 2.45251 19.2 2.6 2.6 5.7
16 0 0 4 18.653 37.306 2.40837 87.5 11.7 11.7 5.7
17 0 1 4 19.602 39.203 2.29607 99.3 13.3 13.2 5.7
18 0 3 2 20.075 40.151 2.24403 516.2 69.2 68.6 5.7
19 1 2 -3 20.593 41.185 2.19003 232.6 31.2 30.9 5.7
20 1 2 3 20.629 41.259 2.18631 195.8 26.2 26.0 5.7
21 2 0 -2 20.86 41.72 2.16317 39.6 5.3 5.3 5.7
22 1 0 -4 20.911 41.822 2.15814 48.5 6.5 6.4 5.7
23 1 0 4 20.959 41.919 2.1534 79.8 10.7 10.6 5.7
24 1 1 -4 21.777 43.555 2.07623 50.0 6.7 6.6 5.7
25 1 1 4 21.824 43.648 2.072 8.6 1.2 1.1 5.7
26 2 2 0 22.179 44.358 2.04047 26.1 3.5 3.5 5.7
27 1 3 -2 22.224 44.449 2.03651 33.3 4.5 4.4 5.7
28 2 2 1 22.71 45.419 1.99524 230.5 30.9 30.5 5.7
29 0 3 3 22.77 45.54 1.99023 51.3 6.9 6.8 5.7
30 0 4 0 23.889 47.779 1.90205 54.7 7.3 7.2 5.7
31 1 2 -4 24.227 48.454 1.87711 55.1 7.4 7.3 5.7
32 2 1 -3 24.264 48.528 1.87441 118.7 15.9 15.6 5.7
33 2 1 3 24.329 48.657 1.86975 161.1 21.6 21.2 5.7
34 0 4 1 24.38 48.761 1.86603 39.7 5.3 5.2 5.7
35 1 3 3 24.758 49.516 1.83932 9.7 1.3 1.3 5.7
36 1 4 0 25.797 51.593 1.77003 166.2 22.3 21.8 5.8
37 0 3 4 26.172 52.345 1.74637 43.7 5.9 5.7 5.8
38 1 1 -5 26.213 52.427 1.74385 16.6 2.2 2.2 5.8
39 1 4 1 26.266 52.532 1.74058 20.6 2.8 2.7 5.8
40 2 3 -1 26.566 53.132 1.72235 36.6 4.9 4.8 5.8
41 0 2 5 26.625 53.25 1.71881 126.7 17.0 16.6 5.8
42 2 0 -4 26.796 53.593 1.70862 68.2 9.1 8.9 5.8
43 2 1 -4 27.519 55.039 1.66709 21.2 2.8 2.8 5.8
44 2 1 4 27.598 55.196 1.66272 148.9 20.0 19.4 5.8
45 2 3 -2 27.906 55.813 1.64579 134.0 18.0 17.5 5.8
46 2 3 2 27.945 55.891 1.64369 183.3 24.6 23.9 5.8
47 1 3 4 27.986 55.972 1.64148 62.0 8.3 8.1 5.8
48 1 2 -5 28.376 56.751 1.62079 38.9 5.2 5.1 5.8
49 1 2 5 28.424 56.847 1.61828 13.3 1.8 1.7 5.8
50 3 0 0 28.548 57.097 1.61179 40.2 5.4 5.2 5.8
51 0 0 6 28.669 57.339 1.60558 23.2 3.1 3.0 5.8
52 2 2 -4 29.617 59.235 1.55862 42.4 5.7 5.5 5.8
53 1 4 3 29.81 59.62 1.54947 13.0 1.7 1.7 5.8
54 3 0 2 30.289 60.579 1.52722 48.2 6.5 6.3 5.8
55 1 0 -6 30.337 60.675 1.52503 46.9 6.3 6.1 5.8
56 1 0 6 30.393 60.786 1.52252 33.2 4.5 4.3 5.8
57 3 1 -2 30.904 61.809 1.49974 43.8 5.9 5.7 5.8
58 3 1 2 30.959 61.918 1.49735 20.7 2.8 2.7 5.8
59 3 2 0 31.267 62.534 1.48408 8.8 1.2 1.1 5.8
60 0 2 6 31.381 62.763 1.47922 55.2 7.4 7.1 5.9
61 2 4 -1 31.42 62.84 1.47759 19.0 2.5 2.5 5.9
62 3 2 1 31.692 63.384 1.46621 40.8 5.5 5.3 5.9
63 1 5 0 32.052 64.104 1.45147 21.9 2.9 2.8 5.9
64 1 5 -1 32.453 64.907 1.43544 47.2 6.3 6.1 5.9
65 2 4 2 32.669 65.338 1.42702 36.4 4.9 4.7 5.9
66 1 4 4 32.706 65.412 1.42558 21.9 2.9 2.8 5.9
67 3 1 -3 32.932 65.864 1.41688 25.5 3.4 3.3 5.9
68 1 2 -6 32.968 65.936 1.41552 12.1 1.6 1.6 5.9
69 3 1 3 33.011 66.023 1.41386 18.0 2.4 2.3 5.9
70 2 2 5 33.401 66.802 1.39925 11.0 1.5 1.4 5.9
71 1 5 2 33.669 67.337 1.38942 7.6 1.0 1.0 5.9
72 3 3 0 34.489 68.979 1.36031 49.9 6.7 6.4 5.9
73 2 4 -3 34.611 69.222 1.35611 16.0 2.1 2.0 5.9
74 3 2 3 34.913 69.826 1.34586 25.5 3.4 3.3 5.9
75 1 5 3 35.631 71.263 1.32222 86.0 11.5 10.9 5.9
76 3 1 4 35.776 71.552 1.31758 8.6 1.2 1.1 5.9
77 1 1 -7 36.176 72.352 1.30497 39.1 5.2 5.0 5.9
78 1 4 5 36.245 72.49 1.30282 26.3 3.5 3.3 5.9
79 0 5 4 36.783 73.567 1.28639 10.1 1.4 1.3 6.0
80 0 6 0 37.406 74.812 1.26803 33.8 4.5 4.3 6.0
81 3 2 -4 37.515 75.03 1.26489 32.7 4.4 4.1 6.0
82 2 2 -6 37.573 75.147 1.26322 15.2 2.0 1.9 6.0
83 0 6 1 37.785 75.57 1.25719 14.1 1.9 1.8 6.0
84 3 3 -3 37.912 75.824 1.25361 9.6 1.3 1.2 6.0
85 3 3 3 37.987 75.974 1.25151 19.6 2.6 2.5 6.0
86 1 2 7 38.065 76.131 1.24932 22.8 3.1 2.9 6.0
87 2 5 -2 38.237 76.474 1.24457 9.0 1.2 1.1 6.0
88 2 5 2 38.27 76.54 1.24365 22.8 3.1 2.9 6.0
89 1 5 4 38.305 76.61 1.2427 15.1 2.0 1.9 6.0
90 3 4 0 38.786 77.572 1.22967 46.8 6.3 5.9 6.0
91 0 4 6 38.89 77.78 1.2269 68.7 9.2 8.6 6.0
92 3 4 1 39.173 78.346 1.21945 20.4 2.7 2.6 6.0
93 4 0 0 39.584 79.167 1.20885 27.4 3.7 3.4 6.0
94 0 0 8 39.767 79.534 1.20418 9.3 1.2 1.2 6.0
95 2 5 -3 40.099 80.198 1.19588 37.3 5.0 4.7 6.0
96 2 5 3 40.148 80.296 1.19466 61.1 8.2 7.6 6.0
97 4 1 0 40.18 80.361 1.19387 13.3 1.8 1.7 6.0
98 0 1 8 40.363 80.727 1.18938 41.8 5.6 5.2 6.1
99 1 6 2 40.402 80.805 1.18843 13.7 1.8 1.7 6.1
100 3 3 -4 40.518 81.036 1.18562 12.0 1.6 1.5 6.1
101 4 1 1 40.568 81.136 1.18441 8.7 1.2 1.1 6.1
102 3 3 4 40.616 81.232 1.18326 60.2 8.1 7.5 6.1
103 2 4 -5 40.666 81.332 1.18205 9.3 1.2 1.2 6.1
104 3 2 -5 40.87 81.741 1.17717 27.0 3.6 3.4 6.1
105 3 2 5 40.992 81.985 1.17428 23.3 3.1 2.9 6.1
106 1 3 7 41.057 82.114 1.17276 7.5 1.0 0.9 6.1
107 1 5 -5 41.618 83.237 1.15977 8.1 1.1 1.0 6.1
108 4 2 1 42.344 84.687 1.14357 14.0 1.9 1.7 6.1
109 2 2 -7 42.407 84.814 1.14219 22.7 3.0 2.8 6.1
110 2 2 7 42.52 85.04 1.13973 41.1 5.5 5.1 6.1
111 3 0 6 42.695 85.39 1.13594 29.0 3.9 3.6 6.1
112 3 1 6 43.284 86.568 1.12349 19.0 2.6 2.3 6.1
113 0 6 4 43.355 86.71 1.12202 21.2 2.8 2.6 6.1
114 4 2 2 43.462 86.923 1.11981 10.4 1.4 1.3 6.1
115 2 6 -1 43.668 87.337 1.11557 21.1 2.8 2.6 6.2
116 3 5 1 44.499 88.997 1.099 19.1 2.6 2.3 6.2
117 3 4 -4 44.647 89.295 1.09611 36.9 4.9 4.5 6.2
118 2 4 -6 44.704 89.408 1.09502 32.0 4.3 3.9 6.2
119 2 4 6 44.8 89.601 1.09316 13.0 1.7 1.6 6.2
120 4 3 0 44.901 89.803 1.09122 11.4 1.5 1.4 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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