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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GYPSUM
5, t-gypsum, at 0.0001 Gpa, f-gypsum
CaSO(4).2H(2)O
Monoclinic C 2/c Z = 4
C2/c
28 .7 .9
Ref.Str.:
Comodi P., Nazzareni S., Zanazzi P.F., Speziale S. (2008)
* Amer. Mineral., 93, 1530-1537
R: from Valle di Caramanico, Abruzzo, Italy.
In the article there are structure data at different pressures from 0.25 Gpa
up to 3.94 Gpa. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.277 alpha = 90.0
b = 15.181 beta = 114.11
c = 5.672 gamma = 90.0
Unit cell volume (cub. angs.) = 493.34
Molar volume ( cub.cm/mol.) = 74.29
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.1705 0.25 0.0 Ca = 1.00
2 0.0 0.3273 0.75 0.0 S = 1.00
3 0.0832 0.2722 0.591 0.0 O = 1.00
4 0.2 0.3819 0.913 0.0 O = 1.00
5 0.7918 0.0683 0.9217 0.0 H(2)O = 1.00
6 0.742 0.087 0.766 0.0 H = 1.00
7 0.756 0.02 0.923 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.1705 0.25
2 2 0.0 0.3273 0.75
3 3 0.0832 0.2722 0.591
4 4 0.2 0.3819 0.913
5 5 0.7918 0.0683 0.9217
6 6 0.742 0.087 0.766
7 7 0.756 0.02 0.923
8 1 0.0 0.8295 0.75
9 2 0.0 0.6727 0.25
10 3 0.9168 0.7278 0.409
11 4 0.8 0.618 0.087
12 5 0.2082 0.9317 0.0783
13 6 0.258 0.913 0.234
14 7 0.244 0.98 0.077
15 3 0.0832 0.7278 0.091
16 4 0.2 0.618 0.413
17 5 0.7918 0.9317 0.4217
18 6 0.742 0.913 0.266
19 7 0.756 0.98 0.423
20 3 0.9168 0.2722 0.909
21 4 0.8 0.382 0.587
22 5 0.2082 0.0683 0.5783
23 6 0.258 0.087 0.734
24 7 0.244 0.02 0.577
25 1 0.5 0.3295 0.75
26 2 0.5 0.1727 0.25
27 3 0.5832 0.2278 0.091
28 4 0.7 0.1181 0.413
29 5 0.2918 0.4317 0.4217
30 6 0.242 0.413 0.266
31 7 0.256 0.48 0.423
32 1 0.5 0.6705 0.25
33 2 0.5 0.8273 0.75
34 3 0.4168 0.7722 0.909
35 4 0.3 0.882 0.587
36 5 0.7082 0.5683 0.5783
37 6 0.758 0.587 0.734
38 7 0.744 0.52 0.577
39 3 0.5832 0.7722 0.591
40 4 0.7 0.882 0.913
41 5 0.2918 0.5683 0.9217
42 6 0.242 0.587 0.766
43 7 0.256 0.52 0.923
44 3 0.4168 0.2278 0.409
45 4 0.3 0.118 0.087
46 5 0.7082 0.4317 0.0783
47 6 0.758 0.413 0.234
48 7 0.744 0.48 0.077
X-ray density (g/cm cub.) = 2.37
MU (1/cm) = 141.343 Mass attenuation coefficient (cm**2/g) = 59.601
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 3.048 8
2.3605 3
2.3657 5
2.3605 3
2.3657 5
2.5472 3
2.5412 4
2.5472 3
2.5412 4
2 S 2.148 4
1.473 3
1.4735 4
1.473 3
1.4735 4
3 O 3.432 9
2.357 4
2.4252 3
2.4297 4
3.2017 5
3.3279 3
3.3279 3
3.2088 4
3.0873 5
2.7698 3
4 O 3.432 8
2.357 3
2.4297 3
2.4349 4
3.2088 3
2.8055 5
3.1592 5
2.8829 5
3.0306 5
5 H(2)O 3.6 11
3.1656 5
3.5126 5
3.5126 5
3.2017 3
3.5708 5
3.3737 5
3.0873 3
3.1592 4
2.8055 4
2.8829 4
3.0306 4
6 H 1.8 1
0.8561 5
7 H 1.8 1
0.7672 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 0 2 0 5.824 11.649 0.066 191.24 2 78.8 976.0
2 1 1 0 8.262 16.524 0.093 93.91 4 0.2 0.0
3 1 1 -1 9.359 18.718 0.106 72.71 4 11.3 15.1
4 0 2 1 10.375 20.751 0.117 58.75 4 114.8 1272.7
5 0 4 0 11.71 23.42 0.132 45.67 2 60.7 138.2
6 1 3 0 11.718 23.435 0.132 45.61 4 20.9 32.6
7 1 3 -1 12.526 25.053 0.141 39.65 4 2.6 0.4
8 1 1 1 14.073 28.147 0.158 30.99 4 33.1 55.7
9 0 4 1 14.575 29.151 0.163 28.76 4 142.8 964.4
10 2 2 -1 15.57 31.141 0.174 24.96 4 126.5 656.3
11 2 0 0 15.598 31.196 0.175 24.87 2 42.8 37.4
12 1 1 -2 16.058 32.116 0.18 23.36 4 59.5 136.0
13 1 3 1 16.401 32.802 0.183 22.31 4 18.0 11.9
14 1 5 0 16.686 33.371 0.186 21.5 4 15.0 8.0
15 2 2 0 16.702 33.405 0.187 21.45 4 119.0 499.2
16 1 5 -1 17.28 34.56 0.193 19.92 4 41.1 55.4
17 0 0 2 17.312 34.623 0.193 19.84 2 41.9 28.6
18 0 6 0 17.724 35.449 0.198 18.84 2 21.1 6.9
19 2 0 -2 17.999 35.997 0.201 18.22 2 100.6 151.6
20 1 3 -2 18.157 36.314 0.202 17.87 4 24.1 17.1
21 0 2 2 18.324 36.649 0.204 17.52 4 57.8 96.2
22 2 4 -1 18.714 37.429 0.208 16.72 4 41.4 47.0
23 2 2 -2 18.98 37.959 0.211 16.21 4 9.0 2.1
24 2 4 0 19.687 39.375 0.219 14.95 4 17.1 7.2
25 0 6 1 19.807 39.614 0.22 14.75 4 2.2 0.1
26 1 5 1 20.349 40.697 0.226 13.89 4 91.9 192.7
27 0 4 2 21.112 42.224 0.234 12.79 4 34.9 25.6
28 2 4 -2 21.696 43.393 0.24 12.03 4 103.7 212.5
29 2 2 1 21.759 43.518 0.241 11.96 4 57.2 64.2
30 1 5 -2 21.832 43.664 0.241 11.87 4 68.6 91.8
31 3 1 -1 21.837 43.674 0.241 11.86 4 63.1 77.7
32 1 1 2 22.127 44.255 0.245 11.51 4 61.8 72.3
33 1 7 0 22.32 44.639 0.247 11.29 4 20.9 8.1
34 1 7 -1 22.788 45.576 0.251 10.77 4 50.7 45.5
35 2 6 -1 23.14 46.28 0.255 10.41 4 19.2 6.3
36 3 1 -2 23.244 46.487 0.256 10.3 4 53.3 48.1
37 3 3 -1 23.496 46.993 0.259 10.05 4 12.8 2.7
38 1 3 2 23.771 47.542 0.262 9.79 4 23.8 9.2
39 0 8 0 23.949 47.897 0.263 9.63 2 47.3 17.7
40 2 6 0 23.965 47.93 0.264 9.61 4 113.7 204.2
41 3 1 0 23.986 47.971 0.264 9.59 4 4.5 0.3
42 2 4 1 24.221 48.442 0.266 9.38 4 107.6 178.4
43 1 1 -3 24.415 48.83 0.268 9.21 4 53.0 42.5
44 3 3 -2 24.83 49.66 0.273 8.87 4 16.1 3.8
45 0 6 2 25.196 50.391 0.276 8.58 4 114.9 186.1
46 1 7 1 25.305 50.61 0.277 8.49 4 0.1 0.0
47 2 2 -3 25.384 50.769 0.278 8.43 4 75.9 79.7
48 3 3 0 25.537 51.074 0.28 8.32 4 36.4 18.1
49 0 8 1 25.615 51.231 0.281 8.26 4 47.1 30.2
50 2 6 -2 25.707 51.415 0.282 8.19 4 104.7 147.7
51 1 3 -3 25.948 51.895 0.284 8.02 4 15.6 3.2
52 1 7 -2 26.571 53.143 0.29 7.6 4 4.5 0.3
53 3 5 -1 26.576 53.151 0.29 7.6 4 15.4 3.0
54 1 5 2 26.827 53.654 0.293 7.43 4 36.4 16.2
55 0 2 3 27.241 54.483 0.297 7.18 4 53.3 33.5
56 2 4 -3 27.602 55.204 0.301 6.97 4 92.2 97.4
57 3 1 -3 27.792 55.584 0.303 6.86 4 12.3 1.7
58 3 5 -2 27.801 55.602 0.303 6.86 4 3.1 0.1
59 2 6 1 27.958 55.917 0.304 6.77 4 68.5 52.1
60 2 0 2 28.4 56.799 0.309 6.53 2 126.4 85.7
61 2 8 -1 28.421 56.842 0.309 6.52 4 64.2 44.1
62 1 9 0 28.427 56.854 0.309 6.52 4 53.6 30.7
63 3 5 0 28.456 56.912 0.309 6.5 4 5.9 0.4
64 1 9 -1 28.822 57.643 0.313 6.32 4 23.8 5.9
65 1 5 -3 28.838 57.675 0.313 6.31 4 13.3 1.8
66 3 1 1 29.093 58.185 0.316 6.19 4 6.4 0.4
67 2 2 2 29.099 58.199 0.316 6.18 4 45.2 20.8
68 2 8 0 29.137 58.274 0.316 6.16 4 49.1 24.5
69 3 3 -3 29.199 58.399 0.317 6.14 4 42.8 18.5
70 0 4 3 29.362 58.724 0.318 6.06 4 35.5 12.5
71 4 0 -2 29.802 59.603 0.323 5.86 2 49.0 11.6
72 0 8 2 30.219 60.438 0.327 5.68 4 60.7 34.4
73 4 2 -1 30.413 60.826 0.329 5.6 4 15.1 2.1
74 3 3 1 30.461 60.923 0.329 5.58 4 50.5 23.4
75 4 2 -2 30.481 60.962 0.329 5.57 4 21.8 4.4
76 0 10 0 30.491 60.981 0.329 5.57 2 20.6 1.9
77 2 8 -2 30.673 61.347 0.331 5.49 4 44.7 18.1
78 3 7 -1 30.784 61.567 0.332 5.45 4 32.8 9.6
79 1 9 1 30.989 61.977 0.334 5.37 4 18.8 3.1
80 1 7 2 31.012 62.025 0.334 5.36 4 4.0 0.1
81 2 6 -3 31.058 62.116 0.335 5.35 4 39.7 13.8
82 2 4 2 31.139 62.278 0.336 5.31 4 14.1 1.7
83 1 1 3 31.236 62.471 0.337 5.28 4 42.6 15.8
84 3 5 -3 31.896 63.792 0.343 5.04 4 9.7 0.8
85 3 7 -2 31.905 63.809 0.343 5.04 4 40.8 13.8
86 0 10 1 31.922 63.844 0.343 5.03 4 35.5 10.4
87 1 9 -2 32.106 64.211 0.345 4.97 4 13.0 1.4
88 4 4 -1 32.403 64.806 0.348 4.87 4 91.3 66.7
89 4 4 -2 32.469 64.938 0.348 4.85 4 21.1 3.5
90 3 7 0 32.509 65.017 0.349 4.84 4 36.7 10.7
91 4 0 0 32.532 65.064 0.349 4.83 2 91.7 33.4
92 1 3 3 32.551 65.102 0.349 4.82 4 2.0 0.0
93 2 8 1 32.702 65.404 0.351 4.78 4 39.3 12.1
94 0 6 3 32.703 65.407 0.351 4.78 4 37.4 11.0
95 1 7 -3 32.862 65.723 0.352 4.73 4 13.2 1.4
96 2 0 -4 32.945 65.889 0.353 4.7 2 108.7 45.6
97 3 5 1 33.098 66.197 0.354 4.66 4 2.0 0.0
98 4 2 0 33.179 66.359 0.355 4.63 4 17.3 2.3
99 4 2 -3 33.375 66.749 0.357 4.57 4 68.6 35.4
100 2 2 -4 33.588 67.176 0.359 4.51 4 37.0 10.2
101 1 1 -4 33.8 67.6 0.361 4.45 4 45.3 15.0
102 2 6 2 34.382 68.764 0.367 4.3 4 48.3 16.5
103 2 10 -1 34.401 68.802 0.367 4.29 4 106.1 79.4
104 3 1 -4 34.654 69.308 0.369 4.23 4 27.0 5.1
105 1 11 0 35.037 70.073 0.373 4.14 4 27.8 5.3
106 2 10 0 35.046 70.093 0.373 4.13 4 20.3 2.8
107 1 3 -4 35.065 70.131 0.373 4.13 4 18.4 2.3
108 4 4 0 35.085 70.171 0.373 4.12 4 50.3 17.1
109 1 5 3 35.104 70.207 0.373 4.12 4 10.3 0.7
110 4 4 -3 35.276 70.551 0.375 4.08 4 61.9 25.7
111 1 11 -1 35.389 70.778 0.376 4.05 4 51.7 17.8
112 2 4 -4 35.483 70.967 0.377 4.03 4 23.6 3.7
113 2 8 -3 35.562 71.125 0.378 4.01 4 65.2 28.0
114 4 6 -1 35.587 71.174 0.378 4.01 4 3.7 0.1
115 4 6 -2 35.65 71.3 0.378 4.0 4 79.1 41.1
116 3 7 -3 35.728 71.455 0.379 3.98 4 20.2 2.7
117 3 3 -4 35.906 71.811 0.381 3.94 4 10.5 0.7
118 3 9 -1 35.929 71.859 0.381 3.93 4 22.3 3.2
119 0 10 2 36.031 72.061 0.382 3.91 4 12.8 1.1
120 1 9 2 36.141 72.283 0.383 3.89 4 0.0 0.0
121 3 1 2 36.382 72.764 0.385 3.84 4 21.7 3.0
122 2 10 -2 36.447 72.894 0.386 3.83 4 3.6 0.1
123 0 0 4 36.522 73.044 0.386 3.81 2 34.2 3.7
124 3 7 1 36.869 73.738 0.389 3.74 4 24.5 3.7
125 3 9 -2 36.972 73.943 0.39 3.73 4 1.2 0.0
126 0 8 3 37.108 74.216 0.392 3.7 4 79.6 38.5
127 0 2 4 37.137 74.274 0.392 3.69 4 32.4 6.4
128 1 11 1 37.35 74.701 0.394 3.66 4 30.0 5.4
129 0 12 0 37.508 75.017 0.395 3.63 2 56.5 9.5
130 3 9 0 37.537 75.074 0.395 3.62 4 23.2 3.2
131 1 5 -4 37.539 75.079 0.396 3.62 4 23.1 3.2
132 3 3 2 37.61 75.22 0.396 3.61 4 12.6 0.9
133 1 9 -3 37.869 75.737 0.398 3.57 4 8.5 0.4
134 5 1 -2 38.032 76.063 0.4 3.54 4 6.0 0.2
135 2 2 3 38.05 76.099 0.4 3.54 4 62.9 23.0
136 4 6 0 38.168 76.335 0.401 3.52 4 67.2 26.1
137 4 0 -4 38.17 76.339 0.401 3.52 2 87.7 22.2
138 2 10 1 38.326 76.653 0.403 3.49 4 67.1 25.8
139 4 6 -3 38.352 76.704 0.403 3.49 4 37.3 8.0
140 3 5 -4 38.358 76.717 0.403 3.49 4 13.5 1.0
141 1 11 -2 38.378 76.756 0.403 3.48 4 13.4 1.0
142 4 2 1 38.469 76.938 0.404 3.47 4 95.4 51.9
143 2 6 -4 38.553 77.107 0.405 3.46 4 51.6 15.1
144 2 8 2 38.703 77.406 0.406 3.43 4 67.2 25.5
145 4 2 -4 38.775 77.55 0.407 3.42 4 77.1 33.4
146 1 7 3 38.791 77.582 0.407 3.42 4 11.2 0.7
147 0 12 1 38.814 77.628 0.407 3.42 4 28.3 4.5
148 5 1 -1 38.931 77.863 0.408 3.4 4 16.9 1.6
149 0 4 4 38.961 77.922 0.408 3.4 4 27.8 4.3
150 5 3 -2 39.242 78.483 0.411 3.36 4 20.9 2.4
151 5 1 -3 39.73 79.461 0.415 3.29 4 13.1 0.9
152 4 8 -1 39.858 79.716 0.416 3.27 4 84.8 38.7
153 2 4 3 39.86 79.72 0.416 3.27 4 76.4 31.4
154 4 8 -2 39.919 79.837 0.417 3.26 4 87.9 41.4
155 3 5 2 40.027 80.053 0.417 3.25 4 8.1 0.3
156 5 3 -1 40.133 80.267 0.418 3.24 4 32.0 5.5
157 4 4 1 40.274 80.549 0.42 3.22 4 56.2 16.7
158 4 4 -4 40.577 81.153 0.422 3.19 4 20.0 2.1
159 3 9 -3 40.592 81.183 0.422 3.18 4 7.0 0.3
160 5 3 -3 40.927 81.853 0.425 3.15 4 56.5 16.5
161 2 10 -3 41.03 82.06 0.426 3.13 4 48.2 12.0
162 2 12 -1 41.12 82.239 0.427 3.13 4 19.7 2.0
163 1 7 -4 41.152 82.304 0.427 3.12 4 5.0 0.1
164 1 1 4 41.566 83.131 0.431 3.08 4 24.5 3.0
165 5 5 -2 41.633 83.265 0.431 3.07 4 3.6 0.1
166 3 9 1 41.691 83.382 0.432 3.07 4 17.2 1.5
167 2 12 0 41.729 83.458 0.432 3.06 4 70.2 24.8
168 0 6 4 41.95 83.9 0.434 3.04 4 87.5 38.3
169 3 7 -4 41.952 83.904 0.434 3.04 4 16.5 1.4
170 3 11 -1 41.975 83.95 0.434 3.04 4 16.2 1.3
171 1 11 2 42.178 84.355 0.436 3.02 4 2.7 0.0
172 1 13 0 42.313 84.626 0.437 3.01 4 0.6 0.0
173 4 8 0 42.359 84.718 0.437 3.01 4 56.8 16.0
174 5 1 0 42.386 84.773 0.438 3.0 4 9.2 0.4
175 5 5 -1 42.514 85.028 0.439 2.99 4 11.2 0.6
176 0 10 3 42.515 85.03 0.439 2.99 4 127.0 79.3
177 4 8 -3 42.539 85.077 0.439 2.99 4 43.7 9.4
178 1 13 -1 42.646 85.292 0.44 2.98 4 1.1 0.0
179 0 12 2 42.664 85.328 0.44 2.98 4 70.0 24.0
180 2 8 -4 42.735 85.471 0.44 2.97 4 61.2 18.3
181 1 3 4 42.752 85.503 0.441 2.97 4 14.0 1.0
182 2 6 3 42.836 85.672 0.441 2.97 4 20.3 2.0
183 3 11 -2 42.975 85.95 0.442 2.96 4 18.9 1.7
184 2 12 -2 43.062 86.125 0.443 2.95 4 49.0 11.6
185 4 6 1 43.245 86.49 0.445 2.94 4 5.6 0.2
186 5 5 -3 43.299 86.599 0.445 2.93 4 13.6 0.9
187 2 2 -5 43.429 86.858 0.446 2.92 4 48.0 11.0
188 3 1 -5 43.483 86.966 0.447 2.92 4 9.9 0.5
189 3 11 0 43.521 87.041 0.447 2.92 4 3.9 0.1
190 4 6 -4 43.544 87.087 0.447 2.91 4 66.5 21.2
191 1 9 3 43.559 87.119 0.447 2.91 4 6.3 0.2
192 5 3 0 43.57 87.139 0.447 2.91 4 5.4 0.1
193 3 7 2 43.591 87.183 0.448 2.91 4 16.1 1.2
194 1 11 -3 43.842 87.684 0.45 2.89 4 7.5 0.3
195 5 1 -4 43.957 87.913 0.451 2.89 4 7.2 0.2
196 2 10 2 44.064 88.128 0.451 2.88 4 26.7 3.4
197 1 13 1 44.521 89.043 0.455 2.85 4 19.1 1.7
198 1 1 -5 44.562 89.124 0.455 2.85 4 7.2 0.2
199 3 3 -5 44.664 89.327 0.456 2.85 4 35.6 5.9
200 2 12 1 44.877 89.754 0.458 2.83 4 5.2 0.1
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 0 2 0 5.824 11.649 7.5905 976.0 76.7 77.1 5.6
2 1 1 -1 9.359 18.718 4.7368 15.1 1.2 1.2 5.6
3 0 2 1 10.375 20.751 4.27705 1272.7 100.0 100.0 5.6
4 0 4 0 11.71 23.42 3.79525 170.8 13.4 13.4 5.6
5 1 1 1 14.073 28.147 3.16776 55.7 4.4 4.4 5.6
6 0 4 1 14.575 29.151 3.06089 964.4 75.8 75.3 5.6
7 2 2 -1 15.57 31.141 2.86966 693.7 54.5 54.1 5.6
8 1 1 -2 16.058 32.116 2.78474 136.0 10.7 10.6 5.6
9 2 2 0 16.702 33.405 2.68018 507.2 39.9 39.5 5.7
10 1 5 -1 17.28 34.56 2.59319 55.4 4.3 4.3 5.7
11 0 0 2 17.312 34.623 2.5886 28.6 2.3 2.2 5.7
12 2 0 -2 17.999 35.997 2.49286 151.6 11.9 11.8 5.7
13 1 3 -2 18.157 36.314 2.47185 17.1 1.3 1.3 5.7
14 0 2 2 18.324 36.649 2.45004 96.2 7.6 7.5 5.7
15 2 4 -1 18.714 37.429 2.40075 47.0 3.7 3.6 5.7
16 1 5 1 20.349 40.697 2.21516 192.7 15.1 14.9 5.7
17 0 4 2 21.112 42.224 2.13853 25.6 2.0 2.0 5.7
18 2 4 -2 21.696 43.393 2.08359 212.5 16.7 16.4 5.7
19 2 2 1 21.759 43.518 2.07791 64.2 5.0 4.9 5.7
20 1 5 -2 21.832 43.664 2.07127 169.5 13.3 13.1 5.7
21 1 1 2 22.127 44.255 2.04498 72.3 5.7 5.6 5.7
22 1 7 -1 22.788 45.576 1.98872 45.5 3.6 3.5 5.7
23 3 1 -2 23.244 46.487 1.95184 48.1 3.8 3.7 5.7
24 2 6 0 23.965 47.93 1.8964 221.9 17.4 17.0 5.7
25 2 4 1 24.221 48.442 1.87755 178.4 14.0 13.7 5.7
26 1 1 -3 24.415 48.83 1.86354 42.5 3.3 3.3 5.7
27 0 6 2 25.196 50.391 1.8094 186.1 14.6 14.2 5.8
28 2 2 -3 25.384 50.769 1.79683 79.7 6.3 6.1 5.8
29 3 3 0 25.537 51.074 1.78679 18.1 1.4 1.4 5.8
30 0 8 1 25.615 51.231 1.78171 30.2 2.4 2.3 5.8
31 2 6 -2 25.707 51.415 1.77576 147.7 11.6 11.3 5.8
32 1 5 2 26.827 53.654 1.70682 16.2 1.3 1.2 5.8
33 0 2 3 27.241 54.483 1.68279 33.5 2.6 2.5 5.8
34 2 4 -3 27.602 55.204 1.66251 97.4 7.7 7.4 5.8
35 2 6 1 27.958 55.917 1.64298 52.1 4.1 4.0 5.8
36 2 0 2 28.4 56.799 1.61953 160.6 12.6 12.2 5.8
37 2 2 2 29.099 58.199 1.58388 20.8 1.6 1.6 5.8
38 2 8 0 29.137 58.274 1.58202 24.5 1.9 1.9 5.8
39 3 3 -3 29.199 58.399 1.57893 18.5 1.5 1.4 5.8
40 0 8 2 30.219 60.438 1.53045 34.4 2.7 2.6 5.8
41 3 3 1 30.461 60.923 1.51941 29.7 2.3 2.2 5.8
42 2 8 -2 30.673 61.347 1.50993 18.1 1.4 1.4 5.8
43 2 6 -3 31.058 62.116 1.49306 13.8 1.1 1.0 5.8
44 1 1 3 31.236 62.471 1.48542 15.8 1.2 1.2 5.8
45 3 7 -2 31.905 63.809 1.45746 24.2 1.9 1.8 5.9
46 4 4 -1 32.403 64.806 1.43743 66.7 5.2 5.0 5.9
47 4 0 0 32.532 65.064 1.43235 44.1 3.5 3.3 5.9
48 2 8 1 32.702 65.404 1.42574 23.1 1.8 1.7 5.9
49 2 0 -4 32.945 65.889 1.41641 45.6 3.6 3.4 5.9
50 4 2 -3 33.375 66.749 1.40023 35.4 2.8 2.6 5.9
51 1 1 -4 33.8 67.6 1.38466 15.0 1.2 1.1 5.9
52 2 10 -1 34.401 68.802 1.36337 95.9 7.5 7.1 5.9
53 4 4 0 35.085 70.171 1.34009 17.9 1.4 1.3 5.9
54 4 4 -3 35.276 70.551 1.3338 25.7 2.0 1.9 5.9
55 1 11 -1 35.389 70.778 1.33007 17.8 1.4 1.3 5.9
56 2 8 -3 35.562 71.125 1.32444 28.1 2.2 2.1 5.9
57 4 6 -2 35.65 71.3 1.32162 41.1 3.2 3.0 5.9
58 0 8 3 37.108 74.216 1.27673 44.9 3.5 3.3 6.0
59 2 2 3 38.05 76.099 1.24976 23.0 1.8 1.7 6.0
60 4 6 0 38.168 76.335 1.24648 48.3 3.8 3.5 6.0
61 2 10 1 38.326 76.653 1.24211 33.8 2.7 2.5 6.0
62 4 2 1 38.469 76.938 1.2382 51.9 4.1 3.8 6.0
63 2 6 -4 38.553 77.107 1.23592 15.1 1.2 1.1 6.0
64 2 8 2 38.703 77.406 1.23188 25.5 2.0 1.9 6.0
65 4 2 -4 38.775 77.55 1.22996 34.1 2.7 2.5 6.0
66 4 8 -1 39.858 79.716 1.2019 70.1 5.5 5.1 6.0
67 4 8 -2 39.919 79.837 1.20037 41.4 3.3 3.0 6.0
68 4 4 1 40.274 80.549 1.19156 16.7 1.3 1.2 6.1
69 5 3 -3 40.927 81.853 1.17584 16.5 1.3 1.2 6.1
70 2 12 0 41.729 83.458 1.15726 24.8 1.9 1.8 6.1
71 0 6 4 41.95 83.9 1.15228 41.0 3.2 3.0 6.1
72 4 8 0 42.359 84.718 1.14324 16.4 1.3 1.2 6.1
73 0 10 3 42.515 85.03 1.13984 88.7 7.0 6.4 6.1
74 0 12 2 42.664 85.328 1.13661 24.0 1.9 1.7 6.1
75 2 8 -4 42.735 85.471 1.13508 19.3 1.5 1.4 6.1
76 4 6 -4 43.544 87.087 1.11812 21.5 1.7 1.5 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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