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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JADEITE
3, t-jadeite, at 400'C, f-pyroxenes, sf-Ca-Na-pyroxenes, s-aegirine
NaAlSi(2)O(6)
Monoclinic C 2/c Z = 4
R =0.057 NR =661
19 .6 .1990
Ref.Str.:
M. Cameron, S. Sueno, C.T. Prewitt (1973)
* Amer. Mineral., 58, 594-618
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.45 alpha = 90.0
b = 8.594 beta = 107.57
c = 5.233 gamma = 90.0
Unit cell volume (cub. angs.) = 405.16
Molar volume ( cub.cm/mol.) = 61.01
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1096 0.0756 0.1279 0.8 O = 1.00
2 0.3612 0.2622 0.2918 1.07 O = 1.00
3 0.353 0.0069 0.0057 1.0 O = 1.00
4 0.2904 0.0931 0.227 0.62 Si = 1.00
5 0.0 0.905 0.25 0.7 Al = 1.00
6 0.0 0.3006 0.25 1.93 Na = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1096 0.0756 0.1279
2 2 0.3612 0.2622 0.2918
3 3 0.353 0.0069 0.0057
4 4 0.2904 0.0931 0.227
5 5 0.0 0.905 0.25
6 6 0.0 0.3006 0.25
7 1 0.8904 0.9244 0.8721
8 2 0.6388 0.7378 0.7082
9 3 0.647 0.9931 0.9943
10 4 0.7096 0.9069 0.773
11 5 0.0 0.095 0.75
12 6 0.0 0.6994 0.75
13 1 0.1096 0.9244 0.6279
14 2 0.3612 0.7378 0.7918
15 3 0.353 0.9931 0.5057
16 4 0.2904 0.9069 0.727
17 1 0.8904 0.0756 0.3721
18 2 0.6388 0.2622 0.2082
19 3 0.647 0.0069 0.4943
20 4 0.7096 0.0931 0.273
21 1 0.6096 0.4244 0.6279
22 2 0.8612 0.2378 0.7918
23 3 0.853 0.4931 0.5057
24 4 0.7904 0.4069 0.727
25 5 0.5 0.595 0.75
26 6 0.5 0.1994 0.75
27 1 0.3904 0.5756 0.3721
28 2 0.1388 0.7622 0.2082
29 3 0.147 0.5069 0.4943
30 4 0.2096 0.5931 0.273
31 5 0.5 0.405 0.25
32 6 0.5 0.8006 0.25
33 1 0.6096 0.5756 0.1279
34 2 0.8612 0.7622 0.2918
35 3 0.853 0.5069 0.0057
36 4 0.7904 0.5931 0.227
37 1 0.3904 0.4244 0.8721
38 2 0.1388 0.2378 0.7082
39 3 0.147 0.4931 0.9943
40 4 0.2096 0.4069 0.773
X-ray density (g/cm cub.) = 3.31
MU (1/cm) = 106.709 Mass attenuation coefficient (cm**2/g) = 32.212
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 O 3.264 10
2.7801 2
2.6337 3
2.4692 1
2.9214 1
2.9214 1
2.6375 3
2.7426 1
2.838 2
2.7271 2
2.6849 2
2 O 3.264 9
2.7801 1
2.6441 3
2.5806 3
2.7868 2
2.838 1
2.7271 1
2.6849 1
3.1484 2
2.9251 3
3 O 3.264 9
2.6337 1
2.6441 2
2.7994 3
2.6375 1
2.5806 2
2.6192 3
2.6192 3
3.1572 3
2.9251 2
4 Si 2.1 4
1.6358 1
1.593 2
1.6289 3
1.6415 3
5 Al 2.316 6
2.0075 1
1.9428 1
1.9428 1
2.0075 1
1.8568 2
1.8568 2
6 Na 2.808 8
2.3706 1
2.3706 1
2.4212 2
2.753 3
2.3739 3
2.3739 3
2.4212 2
2.753 3
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 7.115 14.231 0.08 127.39 4 13.2 54.1
2 2 0 0 9.846 19.692 0.111 65.48 2 15.8 19.9
3 1 1 -1 10.176 20.352 0.115 61.16 4 31.8 150.7
4 0 2 0 10.327 20.653 0.116 59.33 2 55.8 224.9
5 1 1 1 12.542 25.083 0.141 39.55 4 11.6 13.0
6 0 2 1 13.685 27.37 0.154 32.89 4 43.0 148.4
7 2 2 0 14.344 28.688 0.161 29.76 4 41.4 124.3
8 2 2 -1 15.26 30.52 0.171 26.07 4 130.7 1084.5
9 3 1 -1 15.758 31.516 0.176 24.33 4 69.5 285.9
10 3 1 0 15.766 31.532 0.176 24.3 4 89.0 468.8
11 1 3 0 16.389 32.778 0.183 22.35 4 7.0 2.7
12 2 0 -2 17.728 35.456 0.198 18.84 2 42.6 41.6
13 1 1 -2 17.929 35.857 0.2 18.38 4 12.5 7.0
14 0 0 2 17.987 35.974 0.2 18.25 2 137.8 422.0
15 1 3 -1 17.999 35.998 0.201 18.22 4 65.0 187.7
16 2 2 1 18.545 37.09 0.206 17.06 4 93.2 360.9
17 1 3 1 19.499 38.999 0.217 15.27 4 17.9 12.0
18 4 0 0 19.999 39.997 0.222 14.44 2 6.3 0.7
19 3 1 -2 20.388 40.775 0.226 13.83 4 0.4 0.0
20 3 1 1 20.406 40.813 0.226 13.8 4 65.3 143.6
21 2 2 -2 20.692 41.384 0.229 13.38 4 14.9 7.2
22 1 1 2 20.847 41.693 0.231 13.16 4 73.4 172.8
23 0 2 2 20.92 41.839 0.232 13.06 4 54.6 94.9
24 0 4 0 21.009 42.019 0.233 12.93 2 4.4 0.3
25 3 3 -1 21.809 43.618 0.241 11.89 4 67.0 130.0
26 3 3 0 21.815 43.63 0.241 11.89 4 46.2 61.9
27 4 2 -1 22.06 44.12 0.244 11.59 4 47.5 63.7
28 4 0 -2 22.671 45.341 0.25 10.9 2 70.3 65.6
29 4 2 0 22.714 45.428 0.251 10.85 4 12.5 4.1
30 0 4 1 22.976 45.953 0.253 10.57 4 88.6 202.2
31 2 0 2 23.302 46.603 0.257 10.24 2 47.3 27.9
32 2 4 0 23.404 46.808 0.258 10.14 4 8.5 1.8
33 1 3 -2 23.502 47.004 0.259 10.05 4 35.8 31.4
34 2 4 -1 24.019 48.037 0.264 9.56 4 52.8 64.9
35 5 1 -1 24.712 49.425 0.271 8.96 4 33.4 24.3
36 4 2 -2 25.156 50.312 0.276 8.61 4 37.8 29.9
37 3 3 -2 25.521 51.043 0.28 8.33 4 24.8 12.5
38 3 3 1 25.537 51.074 0.28 8.32 4 19.3 7.5
39 2 2 2 25.74 51.481 0.282 8.17 4 19.3 7.4
40 5 1 0 25.899 51.799 0.284 8.05 4 60.1 71.0
41 1 3 2 25.908 51.817 0.284 8.05 4 30.4 18.1
42 2 4 1 26.39 52.779 0.289 7.72 4 21.4 8.6
43 4 2 1 26.909 53.817 0.294 7.38 4 8.7 1.4
44 1 1 -3 26.991 53.983 0.295 7.33 4 27.5 13.5
45 5 1 -2 27.024 54.048 0.295 7.31 4 29.2 15.1
46 1 5 0 27.144 54.289 0.296 7.24 4 66.4 77.7
47 3 1 -3 27.74 55.479 0.302 6.89 4 62.5 65.5
48 3 1 2 27.764 55.529 0.302 6.88 4 37.2 23.2
49 2 4 -2 28.059 56.117 0.305 6.71 4 17.3 4.9
50 0 4 2 28.241 56.481 0.307 6.62 4 62.5 63.1
51 1 5 -1 28.249 56.498 0.307 6.61 4 24.7 9.8
52 2 2 -3 28.529 57.058 0.31 6.47 4 95.0 142.2
53 4 4 -1 29.163 58.326 0.316 6.15 4 16.1 3.9
54 5 3 -1 29.27 58.54 0.317 6.1 4 114.7 195.7
55 1 5 1 29.331 58.662 0.318 6.07 4 3.2 0.1
56 4 4 0 29.701 59.403 0.322 5.9 4 77.2 85.7
57 0 2 3 29.78 59.561 0.322 5.87 4 7.1 0.7
58 1 1 3 30.251 60.502 0.327 5.67 4 18.1 4.5
59 5 1 1 30.295 60.591 0.327 5.65 4 23.3 7.5
60 5 3 0 30.333 60.667 0.328 5.63 4 22.8 7.1
61 6 0 -2 30.845 61.691 0.333 5.43 2 88.5 51.8
62 6 0 0 30.864 61.728 0.333 5.42 2 64.7 27.6
63 3 5 -1 31.084 62.168 0.335 5.34 4 9.2 1.1
64 3 5 0 31.089 62.177 0.335 5.33 4 64.9 54.8
65 4 2 -3 31.178 62.356 0.336 5.3 4 21.5 6.0
66 1 3 -3 31.323 62.646 0.337 5.25 4 102.9 135.4
67 5 3 -2 31.352 62.705 0.338 5.24 4 21.2 5.7
68 6 2 -1 31.392 62.783 0.338 5.22 4 33.5 14.3
69 4 0 2 31.697 63.395 0.341 5.11 2 100.2 62.6
70 4 4 -2 31.762 63.525 0.342 5.09 4 17.0 3.6
71 3 3 -3 32.006 64.013 0.344 5.0 4 16.3 3.2
72 3 3 2 32.029 64.058 0.344 5.0 4 11.3 1.6
73 2 4 2 32.267 64.534 0.347 4.92 4 31.0 11.5
74 5 1 -3 32.316 64.633 0.347 4.9 4 30.5 11.1
75 1 5 -2 32.429 64.858 0.348 4.86 4 8.8 0.9
76 0 6 0 32.533 65.065 0.349 4.83 2 96.3 54.6
77 6 2 -2 32.899 65.797 0.353 4.72 4 28.6 9.4
78 6 2 0 32.917 65.833 0.353 4.71 4 8.8 0.9
79 4 4 1 33.287 66.574 0.356 4.6 4 12.1 1.6
80 4 2 2 33.722 67.445 0.36 4.47 4 61.0 40.5
81 0 6 1 34.022 68.043 0.363 4.39 4 31.8 10.8
82 3 5 -2 34.091 68.182 0.364 4.37 4 109.5 127.9
83 3 5 1 34.104 68.208 0.364 4.37 4 24.6 6.4
84 1 3 3 34.332 68.663 0.366 4.31 4 7.4 0.6
85 2 6 0 34.355 68.709 0.366 4.31 4 21.7 4.9
86 5 3 1 34.373 68.746 0.366 4.3 4 125.4 164.7
87 1 5 2 34.416 68.832 0.367 4.29 4 35.3 13.0
88 2 2 3 34.68 69.359 0.369 4.22 4 76.5 60.1
89 2 4 -3 34.726 69.453 0.37 4.21 4 53.6 29.4
90 2 6 -1 34.839 69.677 0.371 4.18 4 16.5 2.8
91 7 1 -1 35.322 70.644 0.375 4.07 4 17.3 3.0
92 0 4 3 35.855 71.71 0.38 3.95 4 25.4 6.2
93 2 0 -4 36.085 72.171 0.382 3.9 2 18.3 1.6
94 7 1 -2 36.272 72.544 0.384 3.86 4 99.8 93.8
95 5 3 -3 36.275 72.549 0.384 3.86 4 64.1 38.7
96 2 6 1 36.764 73.528 0.389 3.76 4 12.2 1.4
97 3 1 -4 36.847 73.693 0.389 3.75 4 88.3 71.3
98 3 1 3 36.876 73.753 0.39 3.74 4 26.7 6.5
99 4 4 -3 37.133 74.266 0.392 3.7 4 10.3 1.0
100 1 1 -4 37.161 74.323 0.392 3.69 4 45.1 18.3
101 5 1 2 37.218 74.436 0.393 3.68 4 33.6 10.1
102 7 1 0 37.241 74.483 0.393 3.68 4 43.1 16.6
103 6 2 -3 37.251 74.502 0.393 3.67 4 1.1 0.0
104 6 2 1 37.285 74.569 0.393 3.67 4 60.2 32.4
105 5 5 -1 37.321 74.643 0.394 3.66 4 16.9 2.6
106 6 4 -1 37.33 74.66 0.394 3.66 4 8.6 0.7
107 4 0 -4 37.517 75.033 0.395 3.63 2 40.5 7.2
108 2 2 -4 38.0 76.0 0.4 3.54 4 6.5 0.4
109 0 0 4 38.141 76.282 0.401 3.52 2 96.0 39.5
110 2 6 -2 38.17 76.341 0.401 3.52 4 56.8 27.6
111 5 5 0 38.269 76.537 0.402 3.5 4 23.3 4.6
112 0 6 2 38.326 76.652 0.403 3.49 4 101.7 88.1
113 6 4 -2 38.729 77.458 0.406 3.43 4 26.8 6.0
114 6 4 0 38.746 77.491 0.406 3.43 4 16.6 2.3
115 4 6 -1 39.122 78.244 0.41 3.37 4 13.4 1.5
116 7 3 -1 39.147 78.294 0.41 3.37 4 50.6 21.0
117 1 5 -3 39.161 78.322 0.41 3.37 4 20.3 3.4
118 5 5 -2 39.188 78.375 0.41 3.36 4 8.8 0.6
119 1 7 0 39.287 78.575 0.411 3.35 4 26.0 5.5
120 4 2 -4 39.407 78.814 0.412 3.33 4 5.3 0.2
121 4 4 2 39.501 79.003 0.413 3.32 4 43.9 15.6
122 4 6 0 39.592 79.184 0.414 3.31 4 24.3 4.8
123 3 5 -3 39.783 79.566 0.415 3.28 4 20.2 3.3
124 3 5 2 39.804 79.608 0.416 3.28 4 96.4 74.3
125 5 1 -4 39.979 79.958 0.417 3.26 4 9.4 0.7
126 7 1 -3 40.014 80.028 0.417 3.25 4 14.9 1.8
127 0 2 4 40.022 80.045 0.417 3.25 4 11.6 1.1
128 7 3 -2 40.064 80.128 0.418 3.25 4 16.4 2.1
129 1 7 -1 40.212 80.424 0.419 3.23 4 48.3 18.3
130 2 4 3 40.405 80.811 0.421 3.21 4 21.1 3.5
131 3 3 -4 40.622 81.243 0.423 3.18 4 21.4 3.5
132 3 3 3 40.65 81.301 0.423 3.18 4 2.2 0.0
133 1 1 4 40.898 81.796 0.425 3.15 4 3.8 0.1
134 1 3 -4 40.927 81.855 0.425 3.15 4 4.0 0.1
135 5 3 2 40.983 81.965 0.426 3.14 4 14.1 1.5
136 7 3 0 41.005 82.01 0.426 3.14 4 24.7 4.7
137 1 7 1 41.136 82.272 0.427 3.12 4 47.9 17.4
138 8 0 -2 41.305 82.61 0.428 3.11 2 16.6 1.0
139 4 6 -2 41.425 82.85 0.429 3.09 4 4.1 0.1
140 2 6 2 41.882 83.764 0.433 3.05 4 9.9 0.7
141 7 1 1 41.892 83.784 0.433 3.05 4 6.9 0.4
142 1 5 3 41.935 83.87 0.434 3.04 4 22.3 3.7
143 5 5 1 41.974 83.948 0.434 3.04 4 19.8 2.9
144 6 0 -4 42.321 84.642 0.437 3.01 2 107.6 42.4
145 6 0 2 42.37 84.74 0.437 3.01 2 8.4 0.3
146 4 2 3 42.665 85.33 0.44 2.98 4 24.6 4.4
147 3 7 -1 42.669 85.338 0.44 2.98 4 17.3 2.2
148 3 7 0 42.673 85.346 0.44 2.98 4 12.2 1.1
149 8 2 -1 42.71 85.419 0.44 2.98 4 40.7 12.0
150 4 6 1 42.814 85.629 0.441 2.97 4 7.1 0.4
151 6 4 -3 42.866 85.733 0.442 2.96 4 35.8 9.3
152 6 4 1 42.899 85.798 0.442 2.96 4 22.9 3.8
153 8 2 -2 43.155 86.31 0.444 2.94 4 21.0 3.2
154 8 0 0 43.157 86.314 0.444 2.94 2 49.2 8.7
155 2 0 4 43.534 87.068 0.447 2.92 2 4.4 0.1
156 2 4 -4 43.593 87.185 0.448 2.91 4 17.5 2.2
157 5 3 -4 43.687 87.373 0.448 2.9 4 14.1 1.4
158 7 3 -3 43.721 87.442 0.449 2.9 4 35.9 9.1
159 5 5 -3 43.773 87.546 0.449 2.9 4 14.0 1.4
160 1 7 -2 43.875 87.75 0.45 2.89 4 32.5 7.5
161 2 6 -3 44.151 88.302 0.452 2.88 4 4.9 0.2
162 6 2 -4 44.166 88.332 0.452 2.87 4 10.9 0.8
163 6 2 2 44.215 88.43 0.453 2.87 4 29.7 6.2
164 1 3 4 44.594 89.189 0.456 2.85 4 14.7 1.5
165 4 4 -4 44.966 89.932 0.459 2.83 4 32.1 7.1
166 8 2 0 44.999 89.999 0.459 2.83 4 8.5 0.5
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 7.115 14.231 6.21846 54.1 5.0 5.0 5.6
2 2 0 0 9.846 19.692 4.50457 19.9 1.8 1.8 5.6
3 1 1 -1 10.176 20.352 4.35995 150.7 13.9 14.0 5.6
4 0 2 0 10.327 20.653 4.297 224.9 20.7 20.9 5.6
5 1 1 1 12.542 25.083 3.54727 13.0 1.2 1.2 5.6
6 0 2 1 13.685 27.37 3.2558 148.4 13.7 13.7 5.6
7 2 2 0 14.344 28.688 3.10923 124.3 11.5 11.5 5.6
8 2 2 -1 15.26 30.52 2.9266 1084.5 100.0 100.0 5.6
9 3 1 0 15.766 31.532 2.83495 754.8 69.6 69.5 5.6
10 2 0 -2 17.728 35.456 2.52969 41.6 3.8 3.8 5.7
11 0 0 2 17.987 35.974 2.49444 609.7 56.2 55.9 5.7
12 2 2 1 18.545 37.09 2.4219 360.9 33.3 33.1 5.7
13 1 3 1 19.499 38.999 2.30762 12.0 1.1 1.1 5.7
14 3 1 1 20.406 40.813 2.20916 143.6 13.2 13.1 5.7
15 1 1 2 20.847 41.693 2.16452 172.8 15.9 15.8 5.7
16 0 2 2 20.92 41.839 2.15729 94.9 8.7 8.7 5.7
17 3 3 -1 21.809 43.618 2.07335 191.9 17.7 17.5 5.7
18 4 2 -1 22.06 44.12 2.05094 63.7 5.9 5.8 5.7
19 4 0 -2 22.671 45.341 1.99847 65.6 6.0 6.0 5.7
20 0 4 1 22.976 45.953 1.97329 202.2 18.6 18.4 5.7
21 2 0 2 23.302 46.603 1.94725 27.9 2.6 2.5 5.7
22 1 3 -2 23.502 47.004 1.93157 31.4 2.9 2.8 5.7
23 2 4 -1 24.019 48.037 1.89242 64.9 6.0 5.9 5.7
24 5 1 -1 24.712 49.425 1.84249 24.3 2.2 2.2 5.7
25 4 2 -2 25.156 50.312 1.81208 29.9 2.8 2.7 5.8
26 3 3 -2 25.521 51.043 1.78782 20.0 1.8 1.8 5.8
27 5 1 0 25.899 51.799 1.76349 89.0 8.2 8.0 5.8
28 1 1 -3 26.991 53.983 1.69719 13.5 1.2 1.2 5.8
29 5 1 -2 27.024 54.048 1.6953 15.1 1.4 1.4 5.8
30 1 5 0 27.144 54.289 1.68835 77.7 7.2 7.0 5.8
31 3 1 -3 27.74 55.479 1.6549 88.7 8.2 8.0 5.8
32 0 4 2 28.241 56.481 1.6279 72.9 6.7 6.5 5.8
33 2 2 -3 28.529 57.058 1.61279 142.2 13.1 12.7 5.8
34 5 3 -1 29.27 58.54 1.57546 195.7 18.0 17.5 5.8
35 4 4 0 29.701 59.403 1.55462 85.7 7.9 7.7 5.8
36 6 0 -2 30.845 61.691 1.50234 79.4 7.3 7.1 5.8
37 3 5 0 31.089 62.177 1.49174 55.9 5.2 5.0 5.8
38 1 3 -3 31.323 62.646 1.48171 135.4 12.5 12.0 5.8
39 6 2 -1 31.392 62.783 1.47879 14.3 1.3 1.3 5.9
40 4 0 2 31.697 63.395 1.46599 62.6 5.8 5.6 5.9
41 2 4 2 32.267 64.534 1.44283 11.5 1.1 1.0 5.9
42 5 1 -3 32.316 64.633 1.44087 11.1 1.0 1.0 5.9
43 0 6 0 32.533 65.065 1.43233 54.6 5.0 4.8 5.9
44 4 2 2 33.722 67.445 1.38746 40.5 3.7 3.6 5.9
45 3 5 -2 34.091 68.182 1.37426 134.4 12.4 11.8 5.9
46 5 3 1 34.373 68.746 1.36435 169.6 15.6 14.9 5.9
47 1 5 2 34.416 68.832 1.36286 13.0 1.2 1.1 5.9
48 2 2 3 34.68 69.359 1.35377 60.1 5.5 5.3 5.9
49 2 4 -3 34.726 69.453 1.35218 29.4 2.7 2.6 5.9
50 7 1 -2 36.272 72.544 1.30199 132.5 12.2 11.6 6.0
51 3 1 -4 36.847 73.693 1.28449 77.8 7.2 6.8 6.0
52 1 1 -4 37.161 74.323 1.27517 18.3 1.7 1.6 6.0
53 7 1 0 37.241 74.483 1.27283 26.7 2.5 2.3 6.0
54 6 2 1 37.285 74.569 1.27156 32.4 3.0 2.8 6.0
55 0 0 4 38.141 76.282 1.24722 67.1 6.2 5.8 6.0
56 0 6 2 38.326 76.652 1.24212 88.1 8.1 7.6 6.0
57 7 3 -1 39.147 78.294 1.22013 26.5 2.4 2.3 6.0
58 4 4 2 39.501 79.003 1.21095 15.6 1.4 1.3 6.0
59 3 5 2 39.804 79.608 1.20326 77.6 7.2 6.7 6.0
60 1 7 -1 40.212 80.424 1.19309 18.3 1.7 1.6 6.0
61 1 7 1 41.136 82.272 1.17091 17.4 1.6 1.5 6.1
62 6 0 -4 42.321 84.642 1.14406 42.4 3.9 3.6 6.1
63 8 2 -1 42.71 85.419 1.13563 12.0 1.1 1.0 6.1
64 8 0 0 43.157 86.314 1.12614 11.9 1.1 1.0 6.1
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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