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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IKAITE
1, f-gaylussite, g-ikaite
CaCO(3).6H(2)O
Monoclinic C 2/c Z = 4
C2/c
3 .2 .1989
Ref.Str.:
Hesse K.-F., Kupper H. (1983)
* Acad. Verlagsgesellschaft
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.792 alpha = 90.0
b = 8.31 beta = 110.53
c = 11.021 gamma = 90.0
Unit cell volume (cub. angs.) = 754.07
Molar volume ( cub.cm/mol.) = 113.55
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5 0.6472 0.25 0.0 Ca = 1.00
2 0.5 0.3055 0.25 0.0 C = 1.00
3 0.5 0.1515 0.25 0.0 O = 1.00
4 0.5262 0.3852 0.1588 0.0 O = 1.00
5 0.6146 0.7222 0.0913 0.0 O = 1.00
6 0.7872 0.5581 0.3829 0.0 O = 1.00
7 0.6707 0.8849 0.3589 0.0 O = 1.00
8 0.5795 0.6897 0.0158 0.0 H = 1.00
9 0.6374 0.8063 0.0905 0.0 H = 1.00
10 0.853 0.5959 0.3574 0.0 H = 1.00
11 0.8105 0.5848 0.458 0.0 H = 1.00
12 0.7628 0.8838 0.3567 0.0 H = 1.00
13 0.6324 0.9668 0.3422 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.6472 0.25
2 2 0.5 0.3055 0.25
3 3 0.5 0.1515 0.25
4 4 0.5262 0.3852 0.1588
5 5 0.6146 0.7222 0.0913
6 6 0.7872 0.5581 0.3829
7 7 0.6707 0.8849 0.3589
8 8 0.5795 0.6897 0.0158
9 9 0.6374 0.8063 0.0905
10 10 0.853 0.5959 0.3574
11 11 0.8105 0.5848 0.458
12 12 0.7628 0.8838 0.3567
13 13 0.6324 0.9668 0.3422
14 1 0.5 0.3528 0.75
15 2 0.5 0.6945 0.75
16 3 0.5 0.8485 0.75
17 4 0.4738 0.6148 0.8412
18 5 0.3854 0.2778 0.9087
19 6 0.2128 0.4419 0.6171
20 7 0.3293 0.1151 0.6411
21 8 0.4205 0.3103 0.9842
22 9 0.3626 0.1937 0.9095
23 10 0.147 0.4041 0.6426
24 11 0.1895 0.4152 0.542
25 12 0.2372 0.1162 0.6433
26 13 0.3676 0.0332 0.6578
27 4 0.5262 0.6148 0.6588
28 5 0.6146 0.2778 0.5913
29 6 0.7872 0.4419 0.8829
30 7 0.6707 0.1151 0.8589
31 8 0.5795 0.3103 0.5158
32 9 0.6374 0.1937 0.5905
33 10 0.853 0.4041 0.8574
34 11 0.8105 0.4152 0.958
35 12 0.7628 0.1162 0.8567
36 13 0.6324 0.0332 0.8422
37 4 0.4738 0.3852 0.3412
38 5 0.3854 0.7222 0.4087
39 6 0.2128 0.5581 0.1171
40 7 0.3293 0.8849 0.1411
41 8 0.4205 0.6897 0.4842
42 9 0.3626 0.8063 0.4095
43 10 0.147 0.5959 0.1426
44 11 0.1895 0.5848 0.042
45 12 0.2372 0.8838 0.1433
46 13 0.3676 0.9668 0.1578
47 1 0.0 0.8528 0.75
48 2 0.0 0.1945 0.75
49 3 0.0 0.3485 0.75
50 4 0.0262 0.1148 0.6588
51 5 0.1146 0.7778 0.5913
52 6 0.2872 0.9419 0.8829
53 7 0.1707 0.6151 0.8589
54 8 0.0795 0.8103 0.5158
55 9 0.1374 0.6937 0.5905
56 10 0.353 0.9041 0.8574
57 11 0.3105 0.9152 0.958
58 12 0.2628 0.6162 0.8567
59 13 0.1324 0.5332 0.8422
60 1 0.0 0.1472 0.25
61 2 0.0 0.8055 0.25
62 3 0.0 0.6515 0.25
63 4 0.9738 0.8852 0.3412
64 5 0.8854 0.2222 0.4087
65 6 0.7128 0.0581 0.1171
66 7 0.8293 0.3849 0.1411
67 8 0.9205 0.1897 0.4842
68 9 0.8626 0.3063 0.4095
69 10 0.647 0.0959 0.1426
70 11 0.6895 0.0848 0.042
71 12 0.7372 0.3838 0.1433
72 13 0.8676 0.4668 0.1578
73 4 0.0262 0.8852 0.1588
74 5 0.1146 0.2222 0.0913
75 6 0.2872 0.0581 0.3829
76 7 0.1707 0.3849 0.3589
77 8 0.0795 0.1897 0.0158
78 9 0.1374 0.3063 0.0905
79 10 0.353 0.0959 0.3574
80 11 0.3105 0.0848 0.458
81 12 0.2628 0.3838 0.3567
82 13 0.1324 0.4668 0.3422
83 4 0.9738 0.1148 0.8412
84 5 0.8854 0.7778 0.9087
85 6 0.7128 0.9419 0.6171
86 7 0.8293 0.6151 0.6411
87 8 0.9205 0.8103 0.9842
88 9 0.8626 0.6937 0.9095
89 10 0.647 0.9041 0.6426
90 11 0.6895 0.9152 0.542
91 12 0.7372 0.6162 0.6433
92 13 0.8676 0.5332 0.6578
X-ray density (g/cm cub.) = 1.83
MU (1/cm) = 72.287 Mass attenuation coefficient (cm**2/g) = 39.434
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 8
2.4425 4
2.3872 5
2.5447 6
2.5162 7
2.4425 4
2.3872 5
2.5447 6
2.5162 7
2 C 1.872 3
1.2797 3
1.2901 4
1.2901 4
3 O 3.264 6
2.2355 4
2.7088 7
2.2355 4
2.7088 7
2.8584 6
2.8584 6
4 O 3.264 7
2.2355 3
3.0669 5
3.0749 6
2.7447 5
2.2142 4
2.9966 6
2.7394 7
5 O 3.264 5
3.0669 4
3.1223 7
2.7447 4
3.0638 7
2.9061 6
6 O 3.264 7
3.0749 4
2.8817 7
2.9966 4
2.8584 3
2.9061 5
3.1626 7
2.7785 7
7 O 3.264 8
2.7088 3
3.1223 5
2.8817 6
3.0638 5
3.1173 7
2.7394 4
3.1626 6
2.7785 6
8 H 1.632 1
0.8249 5
9 H 1.632 1
0.728 5
10 H 1.632 1
0.7914 6
11 H 1.632 1
0.8108 6
12 H 1.632 1
0.8186 7
13 H 1.632 1
0.753 7
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 1 0 7.568 15.135 0.085 112.36 4 42.2 140.8
2 1 1 -1 7.714 15.428 0.087 108.06 4 27.1 56.0
3 0 0 2 8.584 17.169 0.097 86.83 2 117.6 422.2
4 1 1 1 9.6 19.2 0.108 68.99 4 7.9 3.0
5 1 1 -2 9.946 19.891 0.112 64.13 4 42.8 82.7
6 0 2 0 10.684 21.367 0.12 55.29 2 37.0 26.6
7 2 0 0 10.784 21.568 0.121 54.23 2 84.2 135.2
8 2 0 -2 11.196 22.392 0.126 50.16 2 74.8 98.6
9 0 2 1 11.528 23.056 0.13 47.19 4 22.4 16.7
10 1 1 2 12.844 25.689 0.144 37.61 4 37.3 36.8
11 1 1 -3 13.282 26.564 0.149 35.04 4 18.1 8.1
12 0 2 2 13.769 27.538 0.154 32.47 4 12.9 3.8
13 2 2 -1 14.788 29.577 0.166 27.88 4 11.2 2.5
14 2 2 0 15.272 30.543 0.171 26.02 4 78.4 112.5
15 2 2 -2 15.572 31.145 0.174 24.96 4 7.3 0.9
16 2 0 2 16.097 32.194 0.18 23.23 2 162.5 215.7
17 3 1 -1 16.243 32.486 0.182 22.78 4 84.3 113.9
18 3 1 -2 16.457 32.914 0.184 22.15 4 5.9 0.5
19 1 1 3 16.657 33.314 0.186 21.58 4 62.1 58.5
20 0 2 3 16.899 33.798 0.189 20.91 4 57.2 48.1
21 2 2 1 16.924 33.848 0.189 20.84 4 84.3 104.3
22 2 0 -4 16.946 33.891 0.189 20.79 2 188.5 259.9
23 1 3 0 17.061 34.123 0.19 20.48 4 85.1 104.4
24 1 3 -1 17.13 34.26 0.191 20.3 4 68.8 67.6
25 1 1 -4 17.142 34.284 0.191 20.27 4 3.9 0.2
26 3 1 0 17.192 34.383 0.192 20.14 4 128.2 232.8
27 0 0 4 17.369 34.738 0.194 19.7 2 59.8 24.7
28 2 2 -3 17.47 34.94 0.195 19.45 4 54.0 39.9
29 3 1 -3 17.797 35.593 0.198 18.68 4 52.1 35.7
30 1 3 1 18.103 36.205 0.202 17.99 4 106.3 143.1
31 1 3 -2 18.298 36.595 0.204 17.57 4 11.8 1.7
32 3 1 1 19.151 38.302 0.213 15.89 4 6.0 0.4
33 2 2 2 19.483 38.967 0.217 15.3 4 53.8 31.2
34 3 1 -4 20.066 40.131 0.223 14.33 4 45.7 21.1
35 1 3 2 20.105 40.209 0.223 14.27 4 95.2 91.0
36 2 2 -4 20.208 40.415 0.224 14.11 4 29.9 8.9
37 1 3 -3 20.401 40.803 0.226 13.81 4 117.4 133.9
38 4 0 -2 20.543 41.086 0.228 13.6 2 83.3 33.2
39 0 2 4 20.573 41.147 0.228 13.55 4 48.7 22.6
40 1 1 4 20.796 41.592 0.23 13.23 4 52.6 25.8
41 1 1 -5 21.313 42.626 0.236 12.52 4 49.6 21.7
42 0 4 0 21.763 43.527 0.241 11.95 2 107.2 48.3
43 3 1 2 21.892 43.784 0.242 11.79 4 82.8 56.9
44 4 0 0 21.976 43.951 0.243 11.69 2 78.5 25.4
45 0 4 1 22.223 44.446 0.246 11.4 4 30.8 7.6
46 3 3 -1 22.543 45.086 0.249 11.04 4 10.6 0.9
47 2 2 3 22.697 45.395 0.25 10.87 4 99.6 75.8
48 3 3 -2 22.706 45.411 0.251 10.86 4 52.7 21.2
49 4 0 -4 22.851 45.701 0.252 10.71 2 51.7 10.1
50 1 3 3 22.859 45.717 0.252 10.7 4 5.3 0.2
51 3 1 -5 23.038 46.077 0.254 10.51 4 92.5 63.2
52 1 3 -4 23.233 46.466 0.256 10.31 4 28.3 5.8
53 3 3 0 23.272 46.543 0.256 10.27 4 60.2 26.2
54 4 2 -2 23.383 46.765 0.258 10.16 4 22.7 3.7
55 2 2 -5 23.551 47.102 0.259 10.0 4 113.5 90.7
56 0 4 2 23.559 47.118 0.259 9.99 4 91.2 58.5
57 4 2 -1 23.608 47.216 0.26 9.94 4 95.5 63.8
58 3 3 -3 23.746 47.492 0.261 9.81 4 1.4 0.0
59 2 0 4 23.835 47.671 0.262 9.73 2 71.0 17.3
60 4 2 -3 24.026 48.051 0.264 9.56 4 122.3 100.5
61 2 4 -1 24.217 48.434 0.266 9.39 4 55.6 20.4
62 2 4 0 24.539 49.077 0.27 9.11 4 65.5 27.5
63 0 2 5 24.625 49.249 0.27 9.04 4 124.3 98.3
64 4 2 0 24.684 49.368 0.271 8.99 4 22.2 3.1
65 2 4 -2 24.742 49.484 0.272 8.94 4 107.9 73.2
66 3 3 1 24.832 49.663 0.273 8.87 4 10.7 0.7
67 2 0 -6 24.862 49.723 0.273 8.84 2 58.1 10.5
68 1 1 5 25.184 50.369 0.276 8.59 4 30.3 5.5
69 3 1 3 25.221 50.441 0.277 8.56 4 41.6 10.4
70 4 2 -4 25.487 50.975 0.279 8.35 4 79.2 36.9
71 3 3 -4 25.582 51.164 0.28 8.28 4 30.3 5.3
72 0 4 3 25.666 51.333 0.281 8.22 4 31.4 5.7
73 2 4 1 25.684 51.368 0.281 8.21 4 53.8 16.7
74 1 1 -6 25.731 51.461 0.282 8.18 4 2.9 0.0
75 2 4 -3 26.077 52.154 0.285 7.93 4 12.6 0.9
76 1 3 4 26.19 52.38 0.286 7.85 4 22.8 2.9
77 2 2 4 26.398 52.796 0.289 7.71 4 17.7 1.7
78 4 2 1 26.534 53.067 0.29 7.62 4 3.7 0.1
79 3 1 -6 26.546 53.091 0.29 7.62 4 11.1 0.7
80 0 0 6 26.602 53.204 0.291 7.58 2 61.5 10.1
81 5 1 -2 26.615 53.231 0.291 7.57 4 50.2 13.4
82 1 3 -5 26.625 53.251 0.291 7.56 4 21.7 2.5
83 4 0 2 26.672 53.344 0.291 7.53 2 124.2 40.9
84 5 1 -3 26.855 53.711 0.293 7.42 4 60.2 18.9
85 3 3 2 27.117 54.234 0.296 7.25 4 56.1 16.1
86 5 1 -1 27.168 54.335 0.296 7.22 4 1.5 0.0
87 2 2 -6 27.354 54.708 0.298 7.11 4 39.3 7.7
88 2 4 2 27.58 55.159 0.301 6.98 4 25.1 3.1
89 4 2 -5 27.674 55.348 0.301 6.93 4 46.0 10.3
90 5 1 -4 27.873 55.746 0.303 6.82 4 44.0 9.3
91 3 3 -5 28.103 56.205 0.306 6.69 4 62.7 18.5
92 2 4 -4 28.139 56.279 0.306 6.67 4 30.9 4.5
93 4 0 -6 28.18 56.361 0.307 6.65 2 40.5 3.8
94 1 5 0 28.217 56.434 0.307 6.63 4 12.3 0.7
95 1 5 -1 28.263 56.527 0.307 6.6 4 15.1 1.1
96 0 4 4 28.426 56.851 0.309 6.52 4 19.9 1.8
97 5 1 0 28.481 56.961 0.31 6.49 4 8.4 0.3
98 1 5 1 28.931 57.862 0.314 6.26 4 22.2 2.2
99 0 2 6 28.99 57.979 0.315 6.24 4 56.2 13.8
100 3 1 4 29.014 58.028 0.315 6.22 4 32.7 4.7
101 4 2 2 29.055 58.111 0.315 6.2 4 60.7 16.1
102 1 5 -2 29.067 58.135 0.315 6.2 4 8.0 0.3
103 5 1 -5 29.616 59.232 0.321 5.94 4 2.0 0.0
104 1 1 6 29.817 59.635 0.323 5.85 4 15.2 1.0
105 1 3 5 29.988 59.975 0.324 5.78 4 71.5 20.8
106 3 3 3 30.02 60.04 0.325 5.76 4 1.0 0.0
107 2 4 3 30.132 60.263 0.326 5.72 4 13.0 0.7
108 1 5 2 30.371 60.742 0.328 5.62 4 19.0 1.4
109 1 1 -7 30.395 60.79 0.328 5.61 4 4.1 0.1
110 1 3 -6 30.475 60.95 0.329 5.57 4 61.2 14.7
111 4 2 -6 30.486 60.973 0.329 5.57 4 7.6 0.2
112 3 1 -7 30.49 60.981 0.329 5.57 4 0.2 0.0
113 5 1 1 30.491 60.981 0.329 5.57 4 21.0 1.7
114 2 2 5 30.5 61.0 0.329 5.56 4 46.3 8.4
115 1 5 -3 30.591 61.183 0.33 5.53 4 34.4 4.6
116 4 4 -2 30.697 61.394 0.331 5.49 4 10.3 0.4
117 2 4 -5 30.837 61.674 0.333 5.43 4 11.7 0.5
118 4 4 -1 30.885 61.769 0.333 5.41 4 27.4 2.9
119 3 3 -6 31.207 62.415 0.336 5.29 4 3.2 0.0
120 4 4 -3 31.234 62.467 0.337 5.28 4 31.6 3.7
121 5 3 -2 31.27 62.541 0.337 5.27 4 41.5 6.4
122 5 3 -3 31.487 62.974 0.339 5.19 4 13.4 0.7
123 2 2 -7 31.547 63.095 0.34 5.16 4 74.3 20.1
124 0 4 5 31.738 63.477 0.341 5.1 4 27.8 2.8
125 5 3 -1 31.77 63.54 0.342 5.09 4 2.9 0.0
126 4 4 0 31.789 63.578 0.342 5.08 4 80.4 23.1
127 6 0 -2 31.858 63.716 0.343 5.05 2 63.6 7.2
128 5 1 -6 32.012 64.024 0.344 5.0 4 16.5 1.0
129 4 2 3 32.158 64.316 0.345 4.95 4 0.5 0.0
130 3 5 -1 32.231 64.462 0.346 4.93 4 32.5 3.7
131 3 5 -2 32.359 64.718 0.347 4.89 4 8.2 0.2
132 6 0 -4 32.372 64.744 0.348 4.88 2 9.4 0.2
133 5 3 -4 32.413 64.825 0.348 4.87 4 24.5 2.0
134 4 4 -4 32.473 64.947 0.349 4.85 4 3.0 0.0
135 1 5 3 32.48 64.96 0.349 4.85 4 36.8 4.6
136 1 5 -4 32.777 65.554 0.351 4.75 4 23.3 1.8
137 3 5 0 32.808 65.615 0.352 4.74 4 60.1 12.1
138 2 0 6 32.853 65.706 0.352 4.73 2 43.5 3.2
139 5 3 0 32.969 65.937 0.353 4.69 4 34.0 3.8
140 5 1 2 33.126 66.253 0.355 4.65 4 18.8 1.2
141 3 5 -3 33.187 66.375 0.355 4.63 4 58.2 11.0
142 3 1 5 33.215 66.43 0.356 4.62 4 9.9 0.3
143 2 4 4 33.259 66.519 0.356 4.61 4 58.6 11.1
144 4 4 1 33.377 66.755 0.357 4.57 4 36.9 4.4
145 3 3 4 33.459 66.919 0.358 4.55 4 21.4 1.5
146 0 2 7 33.665 67.331 0.36 4.49 4 85.5 23.1
147 4 0 4 33.679 67.357 0.36 4.49 2 87.1 12.0
148 0 6 0 33.791 67.581 0.361 4.46 2 3.5 0.0
149 4 2 -7 33.846 67.692 0.362 4.44 4 22.6 1.6
150 6 2 -3 33.922 67.843 0.362 4.42 4 81.0 20.4
151 5 3 -5 34.016 68.032 0.363 4.39 4 46.6 6.7
152 6 2 -2 34.016 68.033 0.363 4.39 4 72.4 16.2
153 2 0 -8 34.027 68.053 0.363 4.39 2 10.5 0.2
154 3 5 1 34.07 68.14 0.364 4.38 4 24.5 1.9
155 2 4 -6 34.095 68.19 0.364 4.37 4 7.3 0.2
156 0 6 1 34.135 68.27 0.364 4.36 4 23.5 1.7
157 6 0 0 34.147 68.294 0.364 4.36 2 92.1 13.0
158 1 3 6 34.203 68.405 0.365 4.34 4 6.3 0.1
159 4 4 -5 34.377 68.754 0.367 4.3 4 45.7 6.3
160 6 2 -4 34.513 69.027 0.368 4.26 4 8.8 0.2
161 3 5 -4 34.69 69.381 0.369 4.22 4 68.1 13.8
162 1 1 7 34.729 69.458 0.37 4.21 4 75.1 16.7
163 1 3 -7 34.74 69.479 0.37 4.21 4 12.4 0.5
164 6 2 -1 34.795 69.59 0.37 4.19 4 16.4 0.8
165 3 3 -7 34.829 69.657 0.371 4.19 4 63.1 11.7
166 5 3 1 34.829 69.658 0.371 4.19 4 14.4 0.6
167 3 1 -8 34.836 69.672 0.371 4.18 4 45.0 6.0
168 2 2 6 34.98 69.96 0.372 4.15 4 30.4 2.7
169 5 1 -7 34.996 69.992 0.372 4.15 4 10.8 0.3
170 0 6 2 35.159 70.317 0.374 4.11 4 47.2 6.4
171 1 5 4 35.199 70.398 0.374 4.1 4 23.2 1.6
172 1 1 -8 35.344 70.688 0.376 4.06 4 29.0 2.4
173 0 4 6 35.547 71.094 0.377 4.02 4 15.1 0.6
174 1 5 -5 35.567 71.133 0.378 4.01 4 35.4 3.5
175 4 4 2 35.606 71.212 0.378 4.0 4 75.5 16.1
176 6 0 -6 35.626 71.252 0.378 4.0 2 44.6 2.8
177 4 0 -8 35.657 71.313 0.378 3.99 2 104.0 15.2
178 2 6 -1 35.674 71.349 0.379 3.99 4 62.6 11.0
179 6 2 -5 35.776 71.552 0.379 3.97 4 97.5 26.5
180 4 2 4 35.782 71.564 0.38 3.97 4 37.0 3.8
181 2 6 0 35.929 71.859 0.381 3.93 4 56.0 8.7
182 3 5 2 35.984 71.969 0.381 3.92 4 0.4 0.0
183 2 6 -2 36.092 72.183 0.382 3.9 4 55.9 8.6
184 2 2 -8 36.121 72.242 0.383 3.89 4 19.7 1.1
185 6 2 0 36.238 72.476 0.384 3.87 4 9.0 0.2
186 5 3 -6 36.255 72.511 0.384 3.87 4 20.6 1.2
187 5 1 3 36.33 72.661 0.385 3.85 4 37.5 3.8
188 0 0 8 36.659 73.319 0.388 3.79 2 98.2 12.8
189 3 5 -5 36.832 73.663 0.389 3.75 4 28.7 2.2
190 0 6 3 36.837 73.673 0.389 3.75 4 92.7 22.7
191 2 6 1 36.851 73.702 0.389 3.75 4 26.9 1.9
192 4 4 -6 36.899 73.799 0.39 3.74 4 70.0 12.9
193 2 4 5 36.912 73.823 0.39 3.74 4 8.2 0.2
194 2 6 -3 37.172 74.344 0.392 3.69 4 25.2 1.6
195 5 3 2 37.31 74.619 0.393 3.66 4 40.5 4.2
196 3 3 5 37.394 74.788 0.394 3.65 4 48.0 5.9
197 6 2 -6 37.682 75.365 0.397 3.6 4 5.1 0.1
198 4 2 -8 37.712 75.424 0.397 3.59 4 1.1 0.0
199 3 1 6 37.822 75.644 0.398 3.57 4 22.8 1.3
200 2 4 -7 37.871 75.741 0.398 3.57 4 19.4 0.9
201 6 2 1 38.316 76.632 0.402 3.49 4 10.6 0.3
202 7 1 -3 38.336 76.672 0.403 3.49 4 27.5 1.9
203 2 6 2 38.421 76.843 0.403 3.48 4 25.4 1.6
204 4 4 3 38.434 76.868 0.403 3.47 4 65.5 10.5
205 1 5 5 38.486 76.972 0.404 3.47 4 19.8 1.0
206 3 5 3 38.515 77.029 0.404 3.46 4 21.3 1.1
207 5 1 -8 38.527 77.054 0.404 3.46 4 1.0 0.0
208 7 1 -4 38.613 77.226 0.405 3.45 4 22.3 1.2
209 0 2 8 38.695 77.39 0.406 3.43 4 0.5 0.0
210 7 1 -2 38.714 77.428 0.406 3.43 4 6.5 0.1
211 1 3 7 38.838 77.677 0.407 3.41 4 34.0 2.8
212 2 6 -4 38.896 77.791 0.408 3.4 4 23.9 1.4
213 1 5 -6 38.92 77.841 0.408 3.4 4 20.8 1.0
214 3 3 -8 38.941 77.882 0.408 3.4 4 33.4 2.7
215 6 0 2 39.005 78.009 0.409 3.39 2 92.4 10.2
216 5 3 -7 39.095 78.189 0.409 3.38 4 17.5 0.7
217 0 6 4 39.14 78.28 0.41 3.37 4 79.5 15.0
218 1 3 -8 39.429 78.858 0.412 3.33 4 27.7 1.8
219 7 1 -5 39.541 79.082 0.413 3.31 4 8.0 0.2
220 3 5 -6 39.578 79.157 0.414 3.31 4 23.1 1.2
221 3 1 -9 39.6 79.199 0.414 3.31 4 12.8 0.4
222 5 5 -2 39.635 79.27 0.414 3.3 4 10.7 0.3
223 7 1 -1 39.742 79.483 0.415 3.29 4 60.2 8.4
224 5 5 -3 39.831 79.662 0.416 3.28 4 10.7 0.3
225 0 4 7 39.838 79.677 0.416 3.28 4 6.1 0.1
226 2 2 7 39.865 79.731 0.416 3.27 4 33.7 2.6
227 4 2 5 39.908 79.816 0.416 3.27 4 58.3 7.8
228 1 1 8 39.99 79.979 0.417 3.26 4 13.6 0.4
229 4 4 -7 40.008 80.016 0.417 3.25 4 9.8 0.2
230 5 1 4 40.075 80.149 0.418 3.25 4 47.8 5.2
231 6 4 -3 40.079 80.158 0.418 3.24 4 31.0 2.2
232 5 5 -1 40.088 80.176 0.418 3.24 4 34.4 2.7
233 6 4 -2 40.168 80.336 0.419 3.23 4 21.2 1.0
234 6 2 -7 40.204 80.409 0.419 3.23 4 42.4 4.1
235 5 3 3 40.38 80.761 0.421 3.21 4 6.3 0.1
236 2 6 3 40.619 81.238 0.423 3.18 4 26.6 1.6
237 6 4 -4 40.637 81.273 0.423 3.18 4 8.5 0.2
238 1 1 -9 40.654 81.308 0.423 3.18 4 5.8 0.1
239 5 5 -4 40.674 81.348 0.423 3.17 4 7.9 0.1
240 6 4 -1 40.903 81.806 0.425 3.15 4 50.2 5.6
241 1 7 0 40.962 81.924 0.426 3.14 4 15.1 0.5
242 1 7 -1 41.001 82.002 0.426 3.14 4 1.0 0.0
243 6 2 2 41.005 82.009 0.426 3.14 4 15.4 0.5
244 2 4 6 41.078 82.156 0.427 3.13 4 45.3 4.5
245 7 1 -6 41.108 82.217 0.427 3.13 4 40.6 3.6
246 2 2 -9 41.114 82.229 0.427 3.13 4 28.1 1.7
247 4 6 -2 41.118 82.236 0.427 3.13 4 39.6 3.4
248 5 5 0 41.185 82.369 0.427 3.12 4 8.1 0.1
249 2 6 -5 41.242 82.484 0.428 3.11 4 19.0 0.8
250 4 6 -1 41.284 82.568 0.428 3.11 4 44.7 4.4
251 6 0 -8 41.351 82.703 0.429 3.1 2 98.5 10.6
252 7 1 0 41.407 82.813 0.429 3.1 4 39.6 3.4
253 1 7 1 41.567 83.134 0.431 3.08 4 6.8 0.1
254 4 6 -3 41.595 83.19 0.431 3.08 4 49.0 5.2
255 3 5 4 41.638 83.276 0.431 3.07 4 27.7 1.7
256 1 7 -2 41.684 83.367 0.432 3.07 4 15.5 0.5
257 3 3 6 41.829 83.658 0.433 3.05 4 12.5 0.3
258 6 4 -5 41.836 83.671 0.433 3.05 4 24.9 1.3
259 4 4 4 41.841 83.683 0.433 3.05 4 47.0 4.7
260 0 6 5 42.048 84.095 0.435 3.03 4 81.2 14.1
261 4 2 -9 42.088 84.177 0.435 3.03 4 44.9 4.3
262 4 6 0 42.093 84.186 0.435 3.03 4 40.2 3.5
263 5 5 -5 42.155 84.31 0.436 3.02 4 36.7 2.9
264 2 4 -8 42.165 84.33 0.436 3.02 4 43.7 4.1
265 6 4 0 42.277 84.555 0.437 3.01 4 79.3 13.3
266 1 5 6 42.329 84.658 0.437 3.01 4 35.9 2.7
267 7 3 -3 42.33 84.661 0.437 3.01 4 31.4 2.1
268 5 3 -8 42.517 85.034 0.439 2.99 4 40.3 3.4
269 4 0 6 42.596 85.191 0.439 2.99 2 23.5 0.6
270 7 3 -4 42.601 85.203 0.439 2.99 4 18.1 0.7
271 5 1 -9 42.602 85.203 0.439 2.99 4 32.1 2.2
272 7 3 -2 42.7 85.4 0.44 2.98 4 20.6 0.9
273 4 6 -4 42.712 85.424 0.44 2.98 4 49.8 5.2
274 1 7 2 42.811 85.622 0.441 2.97 4 44.9 4.2
275 1 5 -7 42.832 85.664 0.441 2.97 4 33.1 2.3
276 3 1 7 42.886 85.771 0.442 2.96 4 27.9 1.6
277 3 5 -7 42.916 85.832 0.442 2.96 4 22.7 1.1
278 5 5 1 42.916 85.832 0.442 2.96 4 56.1 6.5
279 1 7 -3 43.004 86.009 0.443 2.95 4 6.3 0.1
280 2 0 8 43.271 86.542 0.445 2.93 2 57.9 3.5
281 7 1 -7 43.304 86.608 0.445 2.93 4 21.5 1.0
282 6 2 -8 43.329 86.659 0.445 2.93 4 43.2 3.9
283 2 6 4 43.43 86.861 0.446 2.92 4 40.9 3.4
284 7 3 -5 43.512 87.023 0.447 2.92 4 20.4 0.9
285 4 6 1 43.539 87.077 0.447 2.91 4 17.8 0.7
286 3 3 -9 43.569 87.138 0.447 2.91 4 28.5 1.7
287 6 4 -6 43.669 87.337 0.448 2.91 4 26.6 1.4
288 4 4 -8 43.697 87.395 0.448 2.9 4 56.2 6.4
289 7 1 1 43.699 87.398 0.448 2.9 4 11.0 0.2
290 7 3 -1 43.709 87.418 0.449 2.9 4 27.7 1.6
291 1 3 8 43.953 87.906 0.451 2.89 4 27.2 1.5
292 5 3 4 44.037 88.074 0.451 2.88 4 34.2 2.4
293 0 2 9 44.171 88.342 0.452 2.87 4 10.7 0.2
294 2 6 -6 44.202 88.404 0.453 2.87 4 41.9 3.5
295 5 5 -6 44.267 88.534 0.453 2.87 4 4.5 0.0
296 6 4 1 44.284 88.568 0.453 2.87 4 1.1 0.0
297 6 2 3 44.297 88.593 0.453 2.87 4 47.1 4.5
298 5 1 5 44.374 88.748 0.454 2.86 4 20.0 0.8
299 4 6 -5 44.464 88.929 0.455 2.86 4 62.2 7.8
300 3 7 -1 44.465 88.929 0.455 2.86 4 26.8 1.4
301 4 2 6 44.568 89.135 0.456 2.85 4 12.4 0.3
302 8 0 -4 44.573 89.146 0.456 2.85 2 33.6 1.1
303 3 7 -2 44.58 89.161 0.456 2.85 4 49.3 4.9
304 1 3 -9 44.609 89.217 0.456 2.85 4 41.7 3.5
305 0 4 8 44.653 89.306 0.456 2.85 4 50.5 5.1
306 2 0 -10 44.66 89.319 0.456 2.85 2 80.3 6.5
307 1 7 3 44.69 89.379 0.456 2.84 4 16.5 0.5
308 3 1 -10 44.853 89.707 0.458 2.84 4 34.1 2.3
309 1 7 -4 44.959 89.919 0.459 2.83 4 16.2 0.5
310 3 7 0 44.987 89.975 0.459 2.83 4 32.8 2.1
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 1 0 7.568 15.135 5.84886 140.8 33.3 33.4 5.6
2 1 1 -1 7.714 15.428 5.73863 56.0 13.3 13.3 5.6
3 0 0 2 8.584 17.169 5.16052 422.2 100.0 100.0 5.6
4 1 1 -2 9.946 19.891 4.4599 82.7 19.6 19.6 5.6
5 0 2 0 10.684 21.367 4.155 26.6 6.3 6.3 5.6
6 2 0 0 10.784 21.568 4.1168 135.2 32.0 31.9 5.6
7 2 0 -2 11.196 22.392 3.96716 98.6 23.3 23.3 5.6
8 0 2 1 11.528 23.056 3.85439 16.7 3.9 3.9 5.6
9 1 1 2 12.844 25.689 3.46501 36.8 8.7 8.7 5.6
10 1 1 -3 13.282 26.564 3.35278 8.1 1.9 1.9 5.6
11 2 2 0 15.272 30.543 2.92443 112.5 26.6 26.4 5.6
12 2 0 2 16.097 32.194 2.77811 215.7 51.1 50.5 5.6
13 3 1 -1 16.243 32.486 2.75381 113.9 27.0 26.7 5.6
14 1 1 3 16.657 33.314 2.68723 58.5 13.8 13.7 5.6
15 2 0 -4 16.946 33.891 2.64281 412.3 97.6 96.4 5.7
16 1 3 0 17.061 34.123 2.62541 104.4 24.7 24.4 5.7
17 1 3 -1 17.13 34.26 2.61521 67.8 16.1 15.9 5.7
18 3 1 0 17.192 34.383 2.60608 232.8 55.1 54.4 5.7
19 0 0 4 17.369 34.738 2.58026 24.7 5.9 5.8 5.7
20 2 2 -3 17.47 34.94 2.56585 39.9 9.5 9.3 5.7
21 3 1 -3 17.797 35.593 2.52021 35.7 8.4 8.3 5.7
22 1 3 1 18.103 36.205 2.47901 143.1 33.9 33.4 5.7
23 2 2 2 19.483 38.967 2.30945 31.2 7.4 7.3 5.7
24 3 1 -4 20.066 40.131 2.24509 21.1 5.0 4.9 5.7
25 1 3 2 20.105 40.209 2.24091 91.0 21.6 21.2 5.7
26 2 2 -4 20.208 40.415 2.22995 8.9 2.1 2.1 5.7
27 1 3 -3 20.401 40.803 2.20967 133.9 31.7 31.1 5.7
28 4 0 -2 20.543 41.086 2.1951 33.2 7.9 7.7 5.7
29 0 2 4 20.573 41.147 2.19199 22.6 5.3 5.2 5.7
30 1 1 4 20.796 41.592 2.16957 25.8 6.1 6.0 5.7
31 1 1 -5 21.313 42.626 2.11927 21.7 5.1 5.0 5.7
32 0 4 0 21.763 43.527 2.0775 48.3 11.4 11.2 5.7
33 3 1 2 21.892 43.784 2.06587 56.9 13.5 13.2 5.7
34 4 0 0 21.976 43.951 2.0584 25.4 6.0 5.9 5.7
35 0 4 1 22.223 44.446 2.03665 7.6 1.8 1.8 5.7
36 2 2 3 22.697 45.395 1.99626 97.0 23.0 22.4 5.7
37 4 0 -4 22.851 45.701 1.98358 10.3 2.4 2.4 5.7
38 3 1 -5 23.038 46.077 1.96828 63.2 15.0 14.6 5.7
39 1 3 -4 23.233 46.466 1.95267 5.8 1.4 1.3 5.7
40 3 3 0 23.272 46.543 1.94962 26.2 6.2 6.0 5.7
41 2 2 -5 23.551 47.102 1.92779 149.1 35.3 34.4 5.7
42 4 2 -1 23.608 47.216 1.92339 63.8 15.1 14.7 5.7
43 2 0 4 23.835 47.671 1.90611 17.3 4.1 4.0 5.7
44 4 2 -3 24.026 48.051 1.89191 100.5 23.8 23.2 5.7
45 2 4 -1 24.217 48.434 1.87786 20.4 4.8 4.7 5.7
46 2 4 0 24.539 49.077 1.85472 27.5 6.5 6.3 5.7
47 0 2 5 24.625 49.249 1.84864 98.3 23.3 22.6 5.7
48 2 4 -2 24.742 49.484 1.84042 73.2 17.3 16.8 5.7
49 2 0 -6 24.862 49.723 1.83213 10.5 2.5 2.4 5.7
50 1 1 5 25.184 50.369 1.81015 5.5 1.3 1.3 5.8
51 3 1 3 25.221 50.441 1.80772 10.4 2.5 2.4 5.8
52 4 2 -4 25.487 50.975 1.79006 36.9 8.7 8.5 5.8
53 3 3 -4 25.582 51.164 1.78388 5.3 1.3 1.2 5.8
54 2 4 1 25.684 51.368 1.77725 22.4 5.3 5.1 5.8
55 5 1 -2 26.615 53.231 1.71937 26.0 6.2 6.0 5.8
56 4 0 2 26.672 53.344 1.71601 40.9 9.7 9.4 5.8
57 5 1 -3 26.855 53.711 1.70514 18.9 4.5 4.3 5.8
58 3 3 2 27.117 54.234 1.68992 16.1 3.8 3.7 5.8
59 2 2 -6 27.354 54.708 1.67639 7.7 1.8 1.8 5.8
60 4 2 -5 27.674 55.348 1.6585 10.3 2.4 2.4 5.8
61 5 1 -4 27.873 55.746 1.6476 9.3 2.2 2.1 5.8
62 3 3 -5 28.103 56.205 1.63524 18.5 4.4 4.2 5.8
63 2 4 -4 28.139 56.279 1.63327 4.5 1.1 1.0 5.8
64 0 2 6 28.99 57.979 1.58935 18.5 4.4 4.2 5.8
65 4 2 2 29.055 58.111 1.58607 16.4 3.9 3.7 5.8
66 1 3 5 29.988 59.975 1.54113 20.8 4.9 4.7 5.8
67 1 3 -6 30.475 60.95 1.5188 25.0 5.9 5.7 5.8
68 1 5 -3 30.591 61.183 1.51358 4.6 1.1 1.0 5.8
69 5 3 -2 31.27 62.541 1.48394 6.4 1.5 1.4 5.8
70 2 2 -7 31.547 63.095 1.47223 20.1 4.8 4.5 5.9
71 4 4 0 31.789 63.578 1.46222 23.1 5.5 5.2 5.9
72 6 0 -2 31.858 63.716 1.45937 7.2 1.7 1.6 5.9
73 1 5 3 32.48 64.96 1.4344 4.6 1.1 1.0 5.9
74 3 5 0 32.808 65.615 1.42165 12.1 2.9 2.7 5.9
75 3 5 -3 33.187 66.375 1.40721 11.3 2.7 2.5 5.9
76 2 4 4 33.259 66.519 1.40451 11.1 2.6 2.5 5.9
77 4 4 1 33.377 66.755 1.40013 4.4 1.0 1.0 5.9
78 0 2 7 33.665 67.331 1.38954 35.1 8.3 7.9 5.9
79 6 2 -3 33.922 67.843 1.38029 20.4 4.8 4.6 5.9
80 6 2 -2 34.016 68.033 1.3769 23.1 5.5 5.2 5.9
81 6 0 0 34.147 68.294 1.37227 14.7 3.5 3.3 5.9
82 4 4 -5 34.377 68.754 1.36421 6.3 1.5 1.4 5.9
83 3 5 -4 34.69 69.381 1.35341 13.8 3.3 3.1 5.9
84 1 1 7 34.729 69.458 1.35209 17.2 4.1 3.8 5.9
85 3 3 -7 34.829 69.657 1.34871 18.3 4.3 4.1 5.9
86 0 6 2 35.159 70.317 1.33766 6.4 1.5 1.4 5.9
87 4 4 2 35.606 71.212 1.32304 18.9 4.5 4.2 5.9
88 4 0 -8 35.657 71.313 1.32141 26.2 6.2 5.8 5.9
89 6 2 -5 35.776 71.552 1.31758 30.4 7.2 6.8 5.9
90 2 6 0 35.929 71.859 1.3127 8.7 2.1 1.9 5.9
91 2 6 -2 36.092 72.183 1.3076 9.6 2.3 2.1 5.9
92 0 0 8 36.659 73.319 1.29013 12.8 3.0 2.8 6.0
93 0 6 3 36.837 73.673 1.2848 26.8 6.3 5.9 6.0
94 4 4 -6 36.899 73.799 1.28292 13.1 3.1 2.9 6.0
95 5 3 2 37.31 74.619 1.27083 4.2 1.0 0.9 6.0
96 3 3 5 37.394 74.788 1.26838 5.9 1.4 1.3 6.0
97 4 4 3 38.434 76.868 1.23916 12.1 2.9 2.7 6.0
98 6 0 2 39.005 78.009 1.22386 10.2 2.4 2.2 6.0
99 0 6 4 39.14 78.28 1.22031 15.0 3.5 3.3 6.0
100 7 1 -1 39.742 79.483 1.20483 8.4 2.0 1.8 6.0
101 4 2 5 39.908 79.816 1.20064 7.8 1.8 1.7 6.0
102 5 1 4 40.075 80.149 1.19649 10.1 2.4 2.2 6.0
103 6 4 -1 40.903 81.806 1.17639 5.6 1.3 1.2 6.1
104 2 4 6 41.078 82.156 1.17226 8.1 1.9 1.8 6.1
105 4 6 -2 41.118 82.236 1.17133 5.2 1.2 1.1 6.1
106 4 6 -1 41.284 82.568 1.16745 4.4 1.0 1.0 6.1
107 6 0 -8 41.351 82.703 1.1659 10.6 2.5 2.3 6.1
108 4 6 -3 41.595 83.19 1.1603 5.2 1.2 1.1 6.1
109 4 4 4 41.841 83.683 1.15472 6.1 1.4 1.3 6.1
110 0 6 5 42.048 84.095 1.15011 14.1 3.3 3.1 6.1
111 4 2 -9 42.088 84.177 1.1492 7.7 1.8 1.7 6.1
112 2 4 -8 42.165 84.33 1.1475 6.9 1.6 1.5 6.1
113 6 4 0 42.277 84.555 1.14502 13.3 3.2 2.9 6.1
114 1 5 6 42.329 84.658 1.14388 4.8 1.1 1.0 6.1
115 4 6 -4 42.712 85.424 1.13558 5.2 1.2 1.1 6.1
116 1 7 2 42.811 85.622 1.13346 6.5 1.5 1.4 6.1
117 5 5 1 42.916 85.832 1.13122 9.2 2.2 2.0 6.1
118 4 4 -8 43.697 87.395 1.11497 9.7 2.3 2.1 6.2
119 6 2 3 44.297 88.593 1.10296 4.5 1.1 1.0 6.2
120 4 6 -5 44.464 88.929 1.09967 9.2 2.2 2.0 6.2
121 3 7 -2 44.58 89.161 1.09741 9.5 2.2 2.0 6.2
122 2 0 -10 44.66 89.319 1.09587 11.6 2.7 2.5 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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