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
2, t-datolite, f-datolite
CaBSiO(4)(OH)
Monoclinic P 2(1)/c Z = 4
R =0.059 NR =1297
23 .4 .1991
Ref.Str.:
Foit F.F., Philips M.W., Gibbs G.V. (1973)
* Amer. Mineral., 58, 909-914
Reserv:
See U(ij) in the original
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.832 alpha = 90.0
b = 7.608 beta = 90.4
c = 9.636 gamma = 90.0
Unit cell volume (cub. angs.) = 354.23
Molar volume ( cub.cm/mol.) = 53.34
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.9918 0.1062 0.3361 0.33 Ca = 1.00
2 0.4688 0.2626 0.084 0.22 Si = 1.00
3 0.5683 0.4107 0.3415 0.32 B = 1.00
4 0.2401 0.4008 0.0376 0.59 O = 1.00
5 0.6694 0.301 0.4575 0.49 O = 1.00
6 0.6755 0.3346 0.2104 0.46 O = 1.00
7 0.3152 0.0876 0.146 0.52 O = 1.00
8 0.2588 0.4137 0.3363 0.53 OH = 1.00
9 0.2 0.444 0.405 0.78 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.9918 0.1062 0.3361
2 2 0.4688 0.2626 0.084
3 3 0.5683 0.4107 0.3415
4 4 0.2401 0.4008 0.0376
5 5 0.6694 0.301 0.4575
6 6 0.6755 0.3346 0.2104
7 7 0.3152 0.0876 0.146
8 8 0.2588 0.4137 0.3363
9 9 0.2 0.444 0.405
10 1 0.0082 0.6062 0.1639
11 2 0.5312 0.7626 0.416
12 3 0.4317 0.9107 0.1585
13 4 0.7599 0.9008 0.4624
14 5 0.3306 0.801 0.0425
15 6 0.3245 0.8346 0.2896
16 7 0.6848 0.5876 0.354
17 8 0.7412 0.9137 0.1637
18 9 0.8 0.944 0.095
19 1 0.9918 0.3938 0.8361
20 2 0.4688 0.2374 0.584
21 3 0.5683 0.0893 0.8415
22 4 0.2401 0.0992 0.5376
23 5 0.6694 0.199 0.9575
24 6 0.6755 0.1654 0.7104
25 7 0.3152 0.4124 0.646
26 8 0.2588 0.0863 0.8363
27 9 0.2 0.056 0.905
28 1 0.0082 0.8938 0.6639
29 2 0.5312 0.7374 0.916
30 3 0.4317 0.5893 0.6585
31 4 0.7599 0.5992 0.9624
32 5 0.3306 0.699 0.5425
33 6 0.3245 0.6654 0.7896
34 7 0.6848 0.9124 0.854
35 8 0.7412 0.5863 0.6637
36 9 0.8 0.556 0.595
X-ray density (g/cm cub.) = 3.02
MU (1/cm) = 171.568 Mass attenuation coefficient (cm**2/g) = 56.854
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.928 8
2.453 5
2.607 6
2.4202 7
2.6716 8
2.2799 4
2.658 6
2.5185 8
2.2759 4
2 Si 2.148 4
1.5874 4
1.6626 6
1.6391 7
1.6359 5
3 B 1.92 4
1.4755 5
1.4861 6
1.4962 8
1.4635 7
4 O 3.312 11
2.7209 6
3.2454 6
2.6259 7
2.8807 8
3.0763 5
2.6978 5
3.2446 5
3.0819 8
3.0228 4
2.8573 4
3.1533 6
5 O 3.312 10
2.3951 6
3.2026 8
2.4501 8
3.0763 4
2.3991 7
3.2446 4
2.6978 4
2.6463 6
2.6439 7
2.9614 8
6 O 3.312 10
3.2454 4
2.7209 4
2.3951 5
2.6329 7
3.1193 8
2.4336 8
2.3708 7
3.2495 8
2.6463 5
3.1533 4
7 O 3.312 9
2.6259 4
2.6329 6
3.0982 8
2.3991 5
2.3708 6
2.4519 8
3.0788 8
2.6439 5
2.9948 8
8 OH 3.36 12
2.8807 4
2.4501 5
3.2026 5
2.4336 6
3.1193 6
3.0982 7
3.2495 6
2.4519 7
3.0788 7
3.0819 4
2.9948 7
2.9614 5
9 H 1.68 1
0.7581 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 14.824 0.084 117.23 4 11.9 52.7
2 1 0 0 9.173 18.346 0.103 75.77 2 29.9 108.0
3 0 0 2 9.2 18.4 0.104 75.31 2 9.9 11.8
4 1 1 0 10.886 21.771 0.123 53.18 4 4.0 2.8
5 0 1 2 10.908 21.817 0.123 52.95 4 2.3 0.9
6 0 2 0 11.683 23.365 0.131 45.89 2 22.6 37.4
7 1 1 -1 11.808 23.617 0.133 44.88 4 33.2 157.3
8 1 1 1 11.859 23.718 0.133 44.48 4 44.5 281.0
9 0 2 1 12.574 25.148 0.141 39.33 4 5.5 3.8
10 1 0 -2 13.002 26.004 0.146 36.65 2 16.6 16.2
11 1 0 2 13.095 26.19 0.147 36.11 2 67.3 260.6
12 1 1 -2 14.283 28.567 0.16 30.03 4 77.5 575.2
13 1 1 2 14.368 28.737 0.161 29.65 4 58.7 325.6
14 1 2 0 14.934 29.869 0.167 27.3 4 61.5 328.9
15 0 2 2 14.951 29.903 0.167 27.23 4 36.5 115.8
16 0 1 3 15.089 30.178 0.169 26.71 4 3.7 1.2
17 1 2 -1 15.634 31.269 0.175 24.74 4 74.1 432.9
18 1 2 1 15.674 31.347 0.175 24.61 4 59.3 276.3
19 1 2 -2 17.619 35.239 0.196 19.09 4 13.3 10.7
20 1 2 2 17.69 35.38 0.197 18.92 4 25.4 39.1
21 1 1 -3 17.721 35.441 0.198 18.85 4 43.7 114.9
22 1 1 3 17.826 35.651 0.199 18.61 4 66.2 259.7
23 0 2 3 18.293 36.586 0.204 17.58 4 8.5 4.1
24 0 3 1 18.305 36.611 0.204 17.56 4 13.2 9.7
25 2 0 0 18.592 37.185 0.207 16.97 2 15.5 6.5
26 0 0 4 18.648 37.297 0.208 16.85 2 56.3 85.2
27 2 1 0 19.543 39.087 0.217 15.2 4 10.2 5.1
28 0 1 4 19.597 39.194 0.218 15.1 4 45.4 99.1
29 1 3 0 20.062 40.123 0.223 14.34 4 56.8 147.3
30 0 3 2 20.075 40.15 0.223 14.32 4 69.9 223.2
31 2 1 -1 20.086 40.171 0.223 14.3 4 52.8 126.9
32 2 1 1 20.149 40.297 0.224 14.2 4 2.8 0.3
33 1 2 -3 20.565 41.131 0.228 13.57 4 69.6 209.2
34 1 3 -1 20.608 41.216 0.228 13.5 4 7.8 2.6
35 1 3 1 20.639 41.278 0.229 13.46 4 30.6 40.1
36 1 2 3 20.658 41.317 0.229 13.43 4 60.8 158.2
37 2 0 -2 20.835 41.669 0.231 13.18 2 42.1 37.2
38 1 0 -4 20.873 41.746 0.231 13.12 2 45.9 44.1
39 2 0 2 20.957 41.914 0.232 13.01 2 11.9 3.0
40 1 0 4 20.995 41.99 0.233 12.95 2 61.0 76.9
41 2 1 -2 21.703 43.407 0.24 12.02 4 3.6 0.5
42 1 1 -4 21.74 43.481 0.24 11.98 4 34.4 45.2
43 2 1 2 21.822 43.644 0.241 11.88 4 6.3 1.5
44 1 1 4 21.859 43.717 0.242 11.83 4 15.2 8.7
45 2 2 0 22.191 44.383 0.245 11.44 4 26.4 25.5
46 1 3 -2 22.209 44.418 0.245 11.42 4 25.0 22.8
47 0 2 4 22.24 44.479 0.246 11.38 4 13.5 6.6
48 1 3 2 22.267 44.535 0.246 11.35 4 2.7 0.3
49 2 2 -1 22.681 45.363 0.25 10.89 4 53.2 98.2
50 2 2 1 22.739 45.477 0.251 10.83 4 60.7 127.2
51 0 3 3 22.768 45.536 0.251 10.79 4 37.9 49.5
52 0 4 0 23.89 47.78 0.263 9.68 2 56.3 48.9
53 2 2 -2 24.159 48.319 0.266 9.44 4 12.6 4.8
54 1 2 -4 24.193 48.387 0.266 9.41 4 31.4 29.5
55 2 1 -3 24.224 48.448 0.266 9.38 4 60.7 110.2
56 2 2 2 24.268 48.537 0.267 9.34 4 28.0 23.3
57 1 2 4 24.302 48.605 0.267 9.31 4 4.5 0.6
58 0 1 5 24.351 48.702 0.268 9.27 4 22.1 14.4
59 0 4 1 24.381 48.762 0.268 9.24 4 34.2 34.5
60 2 1 3 24.387 48.774 0.268 9.24 4 68.7 138.9
61 1 3 -3 24.703 49.406 0.271 8.97 4 5.4 0.8
62 1 3 3 24.783 49.566 0.272 8.9 4 18.0 9.2
63 1 4 0 25.8 51.6 0.283 8.13 4 65.3 110.4
64 0 4 2 25.811 51.622 0.283 8.12 4 45.6 53.9
65 2 3 0 26.126 52.253 0.286 7.9 4 4.9 0.6
66 0 3 4 26.169 52.339 0.286 7.87 4 39.4 38.9
67 1 1 -5 26.172 52.343 0.286 7.87 4 24.2 14.6
68 1 4 -1 26.251 52.503 0.287 7.81 4 10.9 3.0
69 1 4 1 26.277 52.554 0.287 7.79 4 23.3 13.5
70 1 1 5 26.3 52.6 0.288 7.78 4 10.4 2.7
71 2 2 -3 26.501 53.001 0.29 7.64 4 11.5 3.2
72 2 3 -1 26.561 53.122 0.29 7.61 4 34.0 28.0
73 2 3 1 26.612 53.224 0.291 7.57 4 0.5 0.0
74 0 2 5 26.62 53.239 0.291 7.57 4 67.7 110.6
75 2 2 3 26.654 53.307 0.291 7.55 4 15.2 5.6
76 2 0 -4 26.742 53.484 0.292 7.49 2 73.6 64.7
77 2 0 4 26.944 53.889 0.294 7.36 2 17.2 3.5
78 2 1 -4 27.466 54.932 0.299 7.05 4 30.6 21.1
79 1 4 -2 27.599 55.198 0.301 6.97 4 3.6 0.3
80 1 4 2 27.649 55.298 0.301 6.94 4 5.5 0.7
81 2 1 4 27.665 55.33 0.301 6.93 4 79.3 139.1
82 2 3 -2 27.886 55.773 0.304 6.81 4 77.2 129.4
83 1 3 -4 27.917 55.834 0.304 6.79 4 59.2 75.9
84 2 3 2 27.985 55.97 0.305 6.75 4 67.9 99.3
85 1 3 4 28.015 56.031 0.305 6.74 4 53.2 60.7
86 0 4 3 28.077 56.155 0.306 6.7 4 8.3 1.5
87 1 2 -5 28.336 56.672 0.308 6.57 4 42.5 37.9
88 1 2 5 28.458 56.916 0.309 6.5 4 25.4 13.4
89 3 0 0 28.571 57.142 0.31 6.44 2 59.5 36.4
90 0 0 6 28.662 57.324 0.311 6.4 2 45.5 21.1
91 3 1 0 29.265 58.53 0.317 6.1 4 6.1 0.7
92 0 1 6 29.354 58.708 0.318 6.06 4 6.1 0.7
93 2 2 -4 29.567 59.133 0.32 5.96 4 45.8 40.0
94 3 1 -1 29.657 59.313 0.321 5.92 4 4.0 0.3
95 3 1 1 29.728 59.456 0.322 5.89 4 13.4 3.4
96 2 2 4 29.756 59.513 0.322 5.88 4 8.1 1.2
97 1 4 -3 29.762 59.523 0.322 5.88 4 0.3 0.0
98 1 4 3 29.833 59.665 0.323 5.85 4 22.6 9.5
99 2 3 -3 30.024 60.047 0.325 5.76 4 16.1 4.8
100 0 3 5 30.133 60.266 0.326 5.72 4 12.9 3.0
101 2 3 3 30.165 60.329 0.326 5.7 4 8.7 1.4
102 3 0 -2 30.212 60.425 0.327 5.68 2 9.7 0.8
103 1 0 -6 30.29 60.58 0.327 5.65 2 70.1 44.2
104 3 0 2 30.353 60.705 0.328 5.62 2 70.9 45.0
105 1 0 6 30.43 60.861 0.329 5.59 2 59.4 31.5
106 0 5 1 30.831 61.661 0.333 5.43 4 18.8 6.1
107 3 1 -2 30.883 61.766 0.333 5.41 4 49.1 41.6
108 1 1 -6 30.96 61.92 0.334 5.38 4 1.0 0.0
109 3 1 2 31.022 62.044 0.335 5.36 4 33.6 19.3
110 2 4 0 31.026 62.052 0.335 5.36 4 12.9 2.8
111 0 4 4 31.064 62.129 0.335 5.34 4 12.0 2.5
112 1 1 6 31.099 62.197 0.335 5.33 4 11.1 2.1
113 3 2 0 31.289 62.577 0.337 5.26 4 22.8 8.7
114 2 1 -5 31.299 62.598 0.337 5.25 4 1.8 0.1
115 0 2 6 31.375 62.749 0.338 5.23 4 55.9 52.1
116 2 4 -1 31.416 62.832 0.338 5.21 4 30.3 15.2
117 2 4 1 31.462 62.924 0.339 5.2 4 1.1 0.0
118 2 1 5 31.528 63.056 0.339 5.17 4 15.3 3.9
119 3 2 -1 31.665 63.331 0.341 5.12 4 32.7 17.4
120 1 3 -5 31.727 63.454 0.341 5.1 4 0.0 0.0
121 3 2 1 31.734 63.468 0.341 5.1 4 34.4 19.3
122 1 3 5 31.841 63.681 0.342 5.06 4 18.8 5.7
123 1 5 0 32.055 64.111 0.345 4.99 4 27.8 12.3
124 0 5 2 32.065 64.129 0.345 4.98 4 24.0 9.1
125 1 5 -1 32.45 64.899 0.348 4.86 4 44.7 31.0
126 1 5 1 32.472 64.944 0.349 4.85 4 21.9 7.4
127 2 4 -2 32.615 65.231 0.35 4.8 4 20.6 6.5
128 1 4 -4 32.643 65.287 0.35 4.8 4 25.1 9.6
129 2 4 2 32.705 65.41 0.351 4.78 4 41.5 26.2
130 1 4 4 32.733 65.466 0.351 4.77 4 36.3 20.0
131 3 2 -2 32.848 65.697 0.352 4.73 4 7.1 0.8
132 2 3 -4 32.881 65.762 0.352 4.72 4 7.8 0.9
133 3 1 -3 32.89 65.781 0.352 4.72 4 37.9 21.6
134 1 2 -6 32.923 65.846 0.353 4.71 4 27.9 11.7
135 3 2 2 32.983 65.965 0.353 4.69 4 11.0 1.8
136 1 2 6 33.057 66.114 0.354 4.67 4 22.7 7.7
137 2 3 4 33.059 66.119 0.354 4.67 4 8.6 1.1
138 3 1 3 33.091 66.182 0.354 4.66 4 25.1 9.4
139 2 2 -5 33.251 66.501 0.356 4.61 4 13.6 2.7
140 2 2 5 33.473 66.945 0.358 4.55 4 25.9 9.7
141 1 5 -2 33.64 67.28 0.36 4.5 4 5.7 0.5
142 1 5 2 33.684 67.369 0.36 4.49 4 23.5 7.9
143 0 5 3 34.067 68.134 0.364 4.38 4 11.1 1.7
144 3 3 0 34.51 69.02 0.368 4.27 4 57.3 44.6
145 2 4 -3 34.579 69.159 0.368 4.25 4 24.2 7.9
146 0 3 6 34.592 69.183 0.369 4.24 4 18.7 4.7
147 0 1 7 34.657 69.314 0.369 4.23 4 9.8 1.3
148 0 4 5 34.681 69.362 0.369 4.22 4 0.3 0.0
149 2 4 3 34.71 69.421 0.37 4.22 4 1.0 0.0
150 3 2 -3 34.795 69.591 0.37 4.19 4 9.7 1.3
151 3 3 -1 34.868 69.737 0.371 4.18 4 0.0 0.0
152 3 3 1 34.934 69.867 0.372 4.16 4 9.4 1.2
153 3 0 -4 34.99 69.981 0.372 4.15 2 22.9 3.5
154 3 2 3 34.991 69.982 0.372 4.15 4 38.4 19.5
155 2 0 -6 35.035 70.071 0.373 4.14 2 6.4 0.3
156 3 0 4 35.25 70.501 0.375 4.09 2 7.6 0.4
157 2 0 6 35.295 70.591 0.375 4.08 2 11.0 0.8
158 1 5 -3 35.588 71.175 0.378 4.01 4 48.8 30.4
159 3 1 -4 35.613 71.226 0.378 4.0 4 22.1 6.2
160 1 5 3 35.652 71.304 0.378 3.99 4 60.7 46.9
161 2 1 -6 35.658 71.316 0.378 3.99 4 8.6 0.9
162 3 1 4 35.871 71.742 0.38 3.95 4 24.9 7.8
163 2 1 6 35.916 71.831 0.381 3.94 4 4.3 0.2
164 3 3 -2 35.999 71.998 0.382 3.92 4 10.0 1.2
165 1 3 -6 36.07 72.14 0.382 3.9 4 19.9 4.9
166 1 1 -7 36.124 72.247 0.383 3.89 4 42.3 22.2
167 3 3 2 36.127 72.255 0.383 3.89 4 3.1 0.1
168 1 4 -5 36.169 72.337 0.383 3.88 4 20.7 5.3
169 1 3 6 36.199 72.397 0.383 3.88 4 23.4 6.8
170 1 1 7 36.273 72.547 0.384 3.86 4 19.8 4.8
171 1 4 5 36.276 72.551 0.384 3.86 4 37.4 17.3
172 2 3 -5 36.385 72.769 0.385 3.84 4 2.4 0.1
173 0 2 7 36.519 73.038 0.386 3.81 4 3.2 0.1
174 2 3 5 36.598 73.196 0.387 3.8 4 12.6 1.9
175 2 5 0 36.746 73.492 0.388 3.77 4 20.0 4.8
176 0 5 4 36.781 73.562 0.389 3.76 4 29.2 10.2
177 2 5 -1 37.106 74.212 0.392 3.7 4 10.2 1.2
178 2 5 1 37.148 74.296 0.392 3.69 4 6.1 0.4
179 2 4 -4 37.256 74.513 0.393 3.67 4 3.0 0.1
180 0 6 0 37.407 74.814 0.394 3.65 2 74.1 31.9
181 2 4 4 37.426 74.851 0.394 3.64 4 16.1 3.0
182 3 2 -4 37.455 74.91 0.395 3.64 4 50.8 29.9
183 2 2 -6 37.499 74.998 0.395 3.63 4 35.5 14.6
184 3 2 4 37.708 75.417 0.397 3.59 4 7.2 0.6
185 2 2 6 37.752 75.504 0.397 3.59 4 22.0 5.5
186 0 6 1 37.786 75.572 0.398 3.58 4 31.9 11.6
187 3 3 -3 37.873 75.746 0.399 3.57 4 28.6 9.3
188 1 2 -7 37.956 75.913 0.399 3.55 4 25.0 7.1
189 3 3 3 38.062 76.124 0.4 3.53 4 30.3 10.4
190 1 2 7 38.103 76.207 0.401 3.53 4 42.6 20.4
191 2 5 -2 38.22 76.441 0.402 3.51 4 28.9 9.3
192 1 5 -4 38.246 76.493 0.402 3.5 4 29.7 9.9
193 2 5 2 38.304 76.608 0.402 3.49 4 32.9 12.1
194 1 5 4 38.33 76.661 0.403 3.49 4 36.8 15.0
195 3 4 0 38.806 77.612 0.407 3.42 4 62.8 43.0
196 0 4 6 38.884 77.768 0.407 3.41 4 76.0 62.7
197 1 6 0 38.906 77.812 0.408 3.4 4 3.5 0.1
198 0 6 2 38.915 77.829 0.408 3.4 4 5.1 0.3
199 3 1 -5 39.001 78.002 0.409 3.39 4 17.3 3.2
200 3 4 -1 39.149 78.298 0.41 3.37 4 27.1 7.9
201 3 4 1 39.212 78.423 0.41 3.36 4 31.8 10.9
202 1 6 -1 39.27 78.539 0.411 3.35 4 10.7 1.2
203 1 6 1 39.291 78.581 0.411 3.35 4 24.1 6.2
204 3 1 5 39.313 78.627 0.411 3.35 4 18.9 3.8
205 0 3 7 39.546 79.092 0.413 3.31 4 6.6 0.5
206 4 0 0 39.618 79.236 0.414 3.3 2 67.7 24.1
207 0 0 8 39.756 79.512 0.415 3.29 2 40.0 8.4
208 2 5 -3 40.069 80.139 0.418 3.25 4 56.6 33.2
209 0 5 5 40.166 80.332 0.419 3.23 4 22.2 5.1
210 2 5 3 40.194 80.387 0.419 3.23 4 66.5 45.6
211 4 1 0 40.215 80.429 0.419 3.23 4 34.0 11.9
212 3 4 -2 40.236 80.471 0.419 3.23 4 19.7 4.0
213 1 4 -6 40.304 80.609 0.42 3.22 4 2.2 0.1
214 0 1 8 40.352 80.704 0.42 3.21 4 60.1 37.0
215 3 4 2 40.36 80.719 0.42 3.21 4 9.6 0.9
216 1 6 -2 40.376 80.752 0.42 3.21 4 7.6 0.6
217 1 6 2 40.417 80.835 0.421 3.2 4 35.9 13.2
218 1 4 6 40.428 80.856 0.421 3.2 4 4.5 0.2
219 3 3 -4 40.46 80.919 0.421 3.2 4 27.9 7.9
220 2 3 -6 40.503 81.005 0.422 3.19 4 11.7 1.4
221 2 1 -7 40.544 81.088 0.422 3.19 4 37.0 13.9
222 4 1 -1 40.544 81.088 0.422 3.19 4 17.6 3.2
223 2 4 -5 40.608 81.216 0.422 3.18 4 20.5 4.2
224 4 1 1 40.627 81.254 0.423 3.18 4 24.2 5.9
225 3 3 4 40.707 81.415 0.423 3.17 4 63.2 40.4
226 2 3 6 40.75 81.5 0.424 3.17 4 19.8 4.0
227 0 6 3 40.776 81.552 0.424 3.16 4 18.7 3.5
228 3 2 -5 40.792 81.583 0.424 3.16 4 48.2 23.4
229 2 4 5 40.814 81.628 0.424 3.16 4 2.0 0.0
230 2 1 7 40.833 81.665 0.424 3.16 4 17.6 3.1
231 1 3 -7 40.95 81.9 0.425 3.14 4 13.4 1.8
232 4 0 -2 41.02 82.039 0.426 3.14 2 12.3 0.8
233 1 3 7 41.094 82.189 0.427 3.13 4 24.1 5.8
234 3 2 5 41.101 82.201 0.427 3.13 4 43.7 19.0
235 1 0 -8 41.148 82.296 0.427 3.12 2 27.0 3.6
236 4 0 2 41.184 82.369 0.427 3.12 2 5.3 0.1
237 1 0 8 41.313 82.625 0.429 3.11 2 22.0 2.4
238 1 5 -5 41.586 83.172 0.431 3.08 4 27.4 7.4
239 4 1 -2 41.612 83.224 0.431 3.08 4 8.8 0.8
240 1 5 5 41.688 83.377 0.432 3.07 4 11.2 1.2
241 1 1 -8 41.74 83.48 0.432 3.06 4 8.0 0.6
242 4 1 2 41.776 83.552 0.432 3.06 4 15.4 2.3
243 1 1 8 41.904 83.808 0.434 3.05 4 17.0 2.8
244 4 2 0 41.993 83.987 0.434 3.04 4 1.2 0.0
245 3 4 -3 42.052 84.105 0.435 3.03 4 17.3 2.9
246 0 2 8 42.13 84.259 0.435 3.03 4 15.2 2.2
247 1 6 -3 42.212 84.424 0.436 3.02 4 12.5 1.5
248 3 4 3 42.237 84.474 0.436 3.02 4 14.5 2.0
249 1 6 3 42.274 84.547 0.437 3.01 4 16.4 2.6
250 2 2 -7 42.32 84.64 0.437 3.01 4 44.0 18.6
251 4 2 -1 42.32 84.641 0.437 3.01 4 6.8 0.4
252 4 2 1 42.402 84.804 0.438 3.0 4 35.8 12.3
253 3 0 -6 42.451 84.902 0.438 3.0 2 53.2 13.5
254 2 2 7 42.607 85.213 0.439 2.99 4 48.6 22.5
255 2 5 -4 42.634 85.267 0.44 2.98 4 6.6 0.4
256 2 5 4 42.797 85.594 0.441 2.97 4 10.5 1.0
257 3 0 6 42.819 85.639 0.441 2.97 2 72.8 25.1
258 3 1 -6 43.04 86.08 0.443 2.95 4 25.5 6.1
259 2 6 0 43.319 86.638 0.445 2.93 4 32.0 9.6
260 0 6 4 43.353 86.706 0.446 2.93 4 45.3 19.2
261 4 2 -2 43.381 86.762 0.446 2.93 4 6.9 0.4
262 3 1 6 43.408 86.816 0.446 2.92 4 30.9 8.9
263 4 1 -3 43.409 86.818 0.446 2.92 4 15.9 2.4
264 1 2 -8 43.508 87.016 0.447 2.92 4 19.9 3.7
265 4 2 2 43.544 87.089 0.447 2.91 4 27.8 7.2
266 4 1 3 43.654 87.308 0.448 2.91 4 8.7 0.7
267 2 6 -1 43.665 87.331 0.448 2.91 4 39.0 14.1
268 1 2 8 43.672 87.343 0.448 2.91 4 17.6 2.9
269 0 4 7 43.69 87.379 0.448 2.9 4 5.0 0.2
270 2 6 1 43.706 87.413 0.449 2.9 4 16.4 2.5
271 3 3 -5 43.743 87.486 0.449 2.9 4 16.9 2.7
272 3 3 5 44.049 88.098 0.451 2.88 4 19.1 3.3
273 3 5 0 44.14 88.28 0.452 2.88 4 5.7 0.3
274 0 5 6 44.216 88.432 0.453 2.87 4 10.7 1.0
275 3 5 -1 44.476 88.951 0.455 2.86 4 15.2 2.1
276 3 5 1 44.537 89.073 0.455 2.85 4 37.0 12.5
277 3 4 -4 44.59 89.18 0.456 2.85 4 60.0 32.7
278 2 4 -6 44.632 89.265 0.456 2.85 4 57.2 29.7
279 2 6 -2 44.744 89.488 0.457 2.84 4 23.1 4.8
280 1 6 -4 44.769 89.539 0.457 2.84 4 10.8 1.0
281 3 2 -6 44.804 89.607 0.457 2.84 4 13.5 1.6
282 2 6 2 44.826 89.651 0.458 2.84 4 11.8 1.3
283 3 4 4 44.835 89.669 0.458 2.84 4 3.0 0.1
284 1 6 4 44.851 89.702 0.458 2.84 4 8.7 0.7
285 2 4 6 44.877 89.754 0.458 2.83 4 36.5 12.0
286 4 3 0 44.935 89.871 0.458 2.83 4 31.1 8.7
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 14.824 5.97114 52.7 9.2 9.2 5.6
2 1 0 0 9.173 18.346 4.83188 119.8 20.8 21.0 5.6
3 0 2 0 11.683 23.365 3.804 37.4 6.5 6.5 5.6
4 1 1 -1 11.808 23.617 3.76411 157.3 27.3 27.4 5.6
5 1 1 1 11.859 23.718 3.74822 281.0 48.9 49.0 5.6
6 1 0 -2 13.002 26.004 3.42367 16.2 2.8 2.8 5.6
7 1 0 2 13.095 26.19 3.39985 260.6 45.3 45.4 5.6
8 1 1 -2 14.283 28.567 3.12211 575.2 100.0 100.0 5.6
9 1 1 2 14.368 28.737 3.10401 325.6 56.6 56.6 5.6
10 1 2 0 14.934 29.869 2.98889 444.6 77.3 77.2 5.6
11 1 2 -1 15.634 31.269 2.85821 432.9 75.3 75.1 5.6
12 1 2 1 15.674 31.347 2.85123 276.3 48.0 47.9 5.6
13 1 2 -2 17.619 35.239 2.54477 10.7 1.9 1.8 5.7
14 1 2 2 17.69 35.38 2.53494 39.1 6.8 6.8 5.7
15 1 1 -3 17.721 35.441 2.5307 114.9 20.0 19.9 5.7
16 1 1 3 17.826 35.651 2.51624 259.7 45.2 44.9 5.7
17 0 3 1 18.305 36.611 2.45248 13.8 2.4 2.4 5.7
18 2 0 0 18.592 37.185 2.41594 6.5 1.1 1.1 5.7
19 0 0 4 18.648 37.297 2.40894 85.2 14.8 14.7 5.7
20 0 1 4 19.597 39.194 2.29657 99.1 17.2 17.1 5.7
21 0 3 2 20.075 40.15 2.2441 497.4 86.5 85.6 5.7
22 1 2 -3 20.565 41.131 2.1928 209.2 36.4 36.0 5.7
23 1 2 3 20.658 41.317 2.18337 198.3 34.5 34.1 5.7
24 2 0 -2 20.835 41.669 2.16569 37.2 6.5 6.4 5.7
25 1 0 -4 20.873 41.746 2.16191 44.1 7.7 7.6 5.7
26 1 0 4 20.995 41.99 2.14989 76.9 13.4 13.2 5.7
27 1 1 -4 21.74 43.481 2.07957 45.2 7.9 7.8 5.7
28 1 1 4 21.859 43.717 2.06887 8.7 1.5 1.5 5.7
29 2 2 0 22.191 44.383 2.0394 48.3 8.4 8.3 5.7
30 0 2 4 22.24 44.479 2.03518 6.8 1.2 1.2 5.7
31 2 2 -1 22.681 45.363 1.99759 98.2 17.1 16.8 5.7
32 2 2 1 22.739 45.477 1.99282 127.2 22.1 21.8 5.7
33 0 3 3 22.768 45.536 1.99038 49.5 8.6 8.5 5.7
34 0 4 0 23.89 47.78 1.902 48.9 8.5 8.3 5.7
35 1 2 -4 24.193 48.387 1.87957 29.5 5.1 5.0 5.7
36 2 1 -3 24.224 48.448 1.87733 110.2 19.2 18.8 5.7
37 2 2 2 24.268 48.537 1.87411 23.3 4.1 4.0 5.7
38 0 1 5 24.351 48.702 1.86815 14.4 2.5 2.4 5.7
39 2 1 3 24.387 48.774 1.86554 173.4 30.1 29.5 5.7
40 1 3 3 24.783 49.566 1.83756 9.2 1.6 1.6 5.7
41 1 4 0 25.8 51.6 1.76982 164.3 28.6 27.9 5.8
42 0 3 4 26.169 52.339 1.74657 53.5 9.3 9.1 5.8
43 1 4 1 26.277 52.554 1.73991 19.2 3.3 3.3 5.8
44 2 3 -1 26.561 53.122 1.72263 28.0 4.9 4.7 5.8
45 0 2 5 26.62 53.239 1.71913 110.6 19.2 18.8 5.8
46 2 0 -4 26.742 53.484 1.71183 64.7 11.2 11.0 5.8
47 2 1 -4 27.466 54.932 1.67008 21.1 3.7 3.6 5.8
48 2 1 4 27.665 55.33 1.65902 139.1 24.2 23.5 5.8
49 2 3 -2 27.886 55.773 1.64689 129.4 22.5 21.9 5.8
50 1 3 -4 27.917 55.834 1.64522 75.9 13.2 12.8 5.8
51 2 3 2 27.985 55.97 1.64156 99.3 17.3 16.8 5.8
52 1 3 4 28.015 56.031 1.6399 60.7 10.6 10.3 5.8
53 1 2 -5 28.336 56.672 1.62286 37.9 6.6 6.4 5.8
54 1 2 5 28.458 56.916 1.61649 13.4 2.3 2.3 5.8
55 3 0 0 28.571 57.142 1.61063 36.4 6.3 6.1 5.8
56 0 0 6 28.662 57.324 1.60596 21.1 3.7 3.6 5.8
57 2 2 -4 29.567 59.133 1.56105 40.0 6.9 6.7 5.8
58 1 4 3 29.833 59.665 1.54841 9.5 1.7 1.6 5.8
59 1 0 -6 30.29 60.58 1.52718 44.2 7.7 7.4 5.8
60 3 0 2 30.353 60.705 1.52433 45.0 7.8 7.6 5.8
61 1 0 6 30.43 60.861 1.52081 31.5 5.5 5.3 5.8
62 0 5 1 30.831 61.661 1.50298 6.1 1.1 1.0 5.8
63 3 1 -2 30.883 61.766 1.50067 41.6 7.2 7.0 5.8
64 3 1 2 31.022 62.044 1.49463 22.2 3.9 3.7 5.8
65 3 2 0 31.289 62.577 1.48316 8.8 1.5 1.5 5.8
66 0 2 6 31.375 62.749 1.47951 52.1 9.1 8.7 5.9
67 2 4 -1 31.416 62.832 1.47776 15.2 2.6 2.5 5.9
68 3 2 -1 31.665 63.331 1.46732 17.4 3.0 2.9 5.9
69 3 2 1 31.734 63.468 1.46448 19.3 3.4 3.2 5.9
70 1 5 0 32.055 64.111 1.45134 21.4 3.7 3.6 5.9
71 1 5 -1 32.45 64.899 1.43559 38.4 6.7 6.4 5.9
72 1 4 -4 32.643 65.287 1.42801 16.1 2.8 2.7 5.9
73 2 4 2 32.705 65.41 1.42561 46.2 8.0 7.7 5.9
74 3 1 -3 32.89 65.781 1.41848 21.6 3.8 3.6 5.9
75 1 2 -6 32.923 65.846 1.41724 11.7 2.0 1.9 5.9
76 1 2 6 33.057 66.114 1.41214 8.8 1.5 1.5 5.9
77 3 1 3 33.091 66.182 1.41084 9.4 1.6 1.6 5.9
78 2 2 5 33.473 66.945 1.3966 9.7 1.7 1.6 5.9
79 1 5 2 33.684 67.369 1.38885 7.9 1.4 1.3 5.9
80 3 3 0 34.51 69.02 1.3596 44.6 7.8 7.4 5.9
81 2 4 -3 34.579 69.159 1.3572 12.7 2.2 2.1 5.9
82 3 2 3 34.991 69.982 1.34325 23.0 4.0 3.8 5.9
83 1 5 -3 35.588 71.175 1.32363 36.6 6.4 6.0 5.9
84 1 5 3 35.652 71.304 1.32154 47.8 8.3 7.9 5.9
85 3 1 4 35.871 71.742 1.31455 7.8 1.4 1.3 5.9
86 1 1 -7 36.124 72.247 1.3066 22.3 3.9 3.7 5.9
87 1 3 6 36.199 72.397 1.30427 6.8 1.2 1.1 5.9
88 1 4 5 36.276 72.551 1.30187 22.1 3.8 3.6 6.0
89 0 5 4 36.781 73.562 1.28646 10.2 1.8 1.7 6.0
90 0 6 0 37.407 74.814 1.268 35.0 6.1 5.7 6.0
91 3 2 -4 37.455 74.91 1.26661 29.9 5.2 4.9 6.0
92 2 2 -6 37.499 74.998 1.26535 14.6 2.5 2.4 6.0
93 0 6 1 37.786 75.572 1.25716 11.6 2.0 1.9 6.0
94 3 3 -3 37.873 75.746 1.2547 9.3 1.6 1.5 6.0
95 1 2 -7 37.956 75.913 1.25237 7.1 1.2 1.2 6.0
96 3 3 3 38.062 76.124 1.24941 10.4 1.8 1.7 6.0
97 1 2 7 38.103 76.207 1.24826 20.4 3.6 3.3 6.0
98 1 5 -4 38.246 76.493 1.2443 19.2 3.3 3.1 6.0
99 1 5 4 38.33 76.661 1.242 27.1 4.7 4.4 6.0
100 3 4 0 38.806 77.612 1.22913 43.0 7.5 7.0 6.0
101 0 4 6 38.884 77.768 1.22706 62.8 10.9 10.2 6.0
102 3 4 -1 39.149 78.298 1.22007 7.9 1.4 1.3 6.0
103 3 4 1 39.212 78.423 1.21844 10.9 1.9 1.8 6.0
104 1 6 1 39.291 78.581 1.21639 11.2 1.9 1.8 6.0
105 4 0 0 39.618 79.236 1.20797 24.1 4.2 3.9 6.0
106 0 0 8 39.756 79.512 1.20447 8.4 1.5 1.4 6.0
107 2 5 -3 40.069 80.139 1.19662 33.2 5.8 5.4 6.0
108 2 5 3 40.194 80.387 1.19355 66.5 11.6 10.8 6.0
109 0 1 8 40.352 80.704 1.18965 38.6 6.7 6.2 6.1
110 1 6 2 40.417 80.835 1.18806 13.4 2.3 2.2 6.1
111 3 3 -4 40.46 80.919 1.18703 7.9 1.4 1.3 6.1
112 2 1 -7 40.544 81.088 1.18499 17.1 3.0 2.8 6.1
113 4 1 1 40.627 81.254 1.18299 10.2 1.8 1.6 6.1
114 3 3 4 40.707 81.415 1.18106 40.4 7.0 6.5 6.1
115 2 3 6 40.75 81.5 1.18003 7.5 1.3 1.2 6.1
116 3 2 -5 40.792 81.583 1.17904 23.4 4.1 3.8 6.1
117 3 2 5 41.101 82.201 1.17174 24.8 4.3 4.0 6.1
118 1 5 -5 41.586 83.172 1.16051 8.1 1.4 1.3 6.1
119 2 2 -7 42.32 84.64 1.14409 19.0 3.3 3.0 6.1
120 4 2 1 42.402 84.804 1.14229 12.3 2.1 2.0 6.1
121 3 0 -6 42.451 84.902 1.14122 13.5 2.4 2.2 6.1
122 2 2 7 42.607 85.213 1.13785 22.9 4.0 3.7 6.1
123 3 0 6 42.819 85.639 1.13328 26.1 4.5 4.2 6.1
124 3 1 -6 43.04 86.08 1.1286 6.1 1.1 1.0 6.1
125 2 6 0 43.319 86.638 1.12276 9.6 1.7 1.5 6.1
126 0 6 4 43.353 86.706 1.12205 19.6 3.4 3.1 6.1
127 3 1 6 43.408 86.816 1.12092 11.3 2.0 1.8 6.1
128 4 2 2 43.544 87.089 1.11811 7.2 1.2 1.1 6.1
129 2 6 -1 43.665 87.331 1.11563 17.2 3.0 2.7 6.2
130 3 5 1 44.537 89.073 1.09826 12.5 2.2 2.0 6.2
131 3 4 -4 44.59 89.18 1.09722 32.7 5.7 5.2 6.2
132 2 4 -6 44.632 89.265 1.0964 29.7 5.2 4.7 6.2
133 2 6 -2 44.744 89.488 1.09424 5.9 1.0 0.9 6.2
134 2 4 6 44.877 89.754 1.09169 12.0 2.1 1.9 6.2
135 4 3 0 44.935 89.871 1.09057 8.7 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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