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
7, t-gypsum, at 3.94 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 = 6.136 alpha = 90.0
b = 14.912 beta = 115.73
c = 5.556 gamma = 90.0
Unit cell volume (cub. angs.) = 457.97
Molar volume ( cub.cm/mol.) = 68.96
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.1672 0.25 0.0 Ca = 1.00
2 0.0 0.3255 0.75 0.0 S = 1.00
3 0.084 0.272 0.589 0.0 O = 1.00
4 0.208 0.384 0.925 0.0 O = 1.00
5 0.774 0.063 0.922 0.0 H(2)O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.1672 0.25
2 2 0.0 0.3255 0.75
3 3 0.084 0.272 0.589
4 4 0.208 0.384 0.925
5 5 0.774 0.063 0.922
6 1 0.0 0.8328 0.75
7 2 0.0 0.6745 0.25
8 3 0.916 0.728 0.411
9 4 0.792 0.616 0.075
10 5 0.226 0.937 0.078
11 3 0.084 0.728 0.089
12 4 0.208 0.616 0.425
13 5 0.774 0.937 0.422
14 3 0.916 0.272 0.911
15 4 0.792 0.384 0.575
16 5 0.226 0.063 0.578
17 1 0.5 0.3328 0.75
18 2 0.5 0.1745 0.25
19 3 0.584 0.228 0.089
20 4 0.708 0.116 0.425
21 5 0.274 0.437 0.422
22 1 0.5 0.6672 0.25
23 2 0.5 0.8255 0.75
24 3 0.416 0.772 0.911
25 4 0.292 0.884 0.575
26 5 0.726 0.563 0.578
27 3 0.584 0.772 0.589
28 4 0.708 0.884 0.925
29 5 0.274 0.563 0.922
30 3 0.416 0.228 0.411
31 4 0.292 0.116 0.075
32 5 0.726 0.437 0.078
X-ray density (g/cm cub.) = 2.5
MU (1/cm) = 152.235 Mass attenuation coefficient (cm**2/g) = 60.987
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 3.048 8
2.3265 3
2.3376 5
2.3265 3
2.3376 5
2.481 3
2.5002 4
2.481 3
2.5002 4
2 S 2.148 4
1.45 3
1.5026 4
1.45 3
1.5026 4
3 O 3.432 10
2.3707 4
2.4217 3
2.4258 4
3.2438 5
3.1875 3
3.1875 3
3.1208 4
3.0353 5
2.7033 3
3.3674 4
4 O 3.432 9
2.3707 3
2.4258 3
2.4469 4
3.1208 3
2.7281 5
3.0954 5
2.7009 5
3.3674 3
3.0173 5
5 H(2)O 3.6 12
3.1443 5
3.3537 5
3.3537 5
3.2438 3
3.4928 5
3.0626 5
3.0353 3
3.0954 4
2.7281 4
2.7009 4
3.0173 4
3.5039 4
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 5.93 11.86 0.067 184.42 2 83.2 1217.7
2 1 1 0 8.547 17.094 0.096 87.61 4 1.5 0.4
3 1 1 -1 9.484 18.968 0.107 70.74 4 11.8 18.7
4 0 2 1 10.682 21.364 0.12 55.31 4 118.5 1480.1
5 0 4 0 11.924 23.849 0.134 43.97 2 57.0 136.3
6 1 3 0 12.029 24.058 0.135 43.17 4 16.8 23.3
7 1 3 -1 12.722 25.444 0.143 38.38 4 5.7 2.3
8 1 1 1 14.7 29.4 0.165 28.24 4 27.4 40.5
9 0 4 1 14.93 29.86 0.167 27.32 4 133.7 930.9
10 2 2 -1 15.871 31.743 0.178 23.95 4 113.1 583.9
11 2 0 0 16.183 32.366 0.181 22.97 2 45.2 44.7
12 1 1 -2 16.386 32.772 0.183 22.36 4 48.3 99.5
13 1 3 1 17.026 34.053 0.19 20.57 4 31.6 39.1
14 1 5 0 17.066 34.132 0.19 20.47 4 19.7 15.1
15 2 2 0 17.292 34.583 0.193 19.89 4 114.8 500.1
16 1 5 -1 17.576 35.153 0.196 19.19 4 36.8 49.5
17 0 0 2 17.927 35.853 0.2 18.38 2 32.8 18.8
18 0 6 0 18.055 36.11 0.201 18.1 2 24.2 10.1
19 2 0 -2 18.236 36.473 0.203 17.7 2 113.0 215.5
20 1 3 -2 18.524 37.047 0.206 17.11 4 27.2 24.2
21 0 2 2 18.946 37.891 0.211 16.28 4 56.8 100.1
22 2 4 -1 19.076 38.152 0.212 16.03 4 49.7 75.5
23 2 2 -2 19.242 38.483 0.214 15.73 4 0.2 0.0
24 0 6 1 20.245 40.49 0.225 14.05 4 1.6 0.1
25 2 4 0 20.3 40.6 0.225 13.96 4 12.3 4.0
26 1 5 1 21.0 42.0 0.233 12.95 4 95.0 222.8
27 0 4 2 21.76 43.52 0.241 11.95 4 31.7 22.9
28 2 4 -2 22.024 44.048 0.243 11.63 4 109.0 263.7
29 1 5 -2 22.27 44.54 0.246 11.35 4 55.5 66.6
30 3 1 -1 22.404 44.807 0.247 11.19 4 58.9 74.0
31 2 2 1 22.728 45.456 0.251 10.84 4 62.7 81.2
32 1 7 0 22.8 45.599 0.252 10.76 4 36.5 27.4
33 1 1 2 23.111 46.222 0.255 10.44 4 60.0 71.7
34 1 7 -1 23.203 46.406 0.256 10.34 4 52.7 54.7
35 2 6 -1 23.592 47.184 0.26 9.96 4 16.1 4.9
36 3 1 -2 23.613 47.227 0.26 9.94 4 50.9 49.1
37 3 3 -1 24.09 48.18 0.265 9.5 4 15.1 4.1
38 0 8 0 24.409 48.817 0.268 9.22 2 45.7 18.4
39 2 6 0 24.633 49.267 0.271 9.03 4 112.5 217.8
40 1 3 2 24.76 49.521 0.272 8.92 4 20.6 7.3
41 3 1 0 24.912 49.825 0.273 8.8 4 12.1 2.4
42 1 1 -3 25.058 50.117 0.275 8.68 4 52.2 45.1
43 2 4 1 25.2 50.401 0.276 8.57 4 100.1 163.7
44 3 3 -2 25.238 50.476 0.277 8.54 4 14.8 3.6
45 2 2 -3 25.826 51.653 0.283 8.11 4 71.6 79.2
46 0 6 2 25.9 51.8 0.284 8.05 4 118.1 214.1
47 1 7 1 26.022 52.043 0.285 7.97 4 12.4 2.3
48 2 6 -2 26.132 52.264 0.286 7.89 4 92.2 128.0
49 0 8 1 26.166 52.331 0.286 7.87 4 42.9 27.6
50 3 3 0 26.478 52.956 0.289 7.66 4 31.5 14.5
51 1 3 -3 26.618 53.235 0.291 7.57 4 10.4 1.6
52 1 7 -2 27.11 54.22 0.296 7.26 4 14.0 2.7
53 3 5 -1 27.225 54.451 0.297 7.19 4 26.0 9.3
54 1 5 2 27.841 55.682 0.303 6.83 4 39.3 20.1
55 2 4 -3 28.097 56.194 0.306 6.69 4 93.3 111.0
56 3 1 -3 28.18 56.36 0.307 6.65 4 10.4 1.4
57 0 2 3 28.237 56.473 0.307 6.62 4 53.7 36.4
58 3 5 -2 28.281 56.563 0.308 6.59 4 0.2 0.0
59 2 6 1 28.974 57.948 0.314 6.24 4 64.1 49.0
60 2 8 -1 28.99 57.979 0.315 6.24 4 74.5 66.0
61 1 9 0 29.034 58.068 0.315 6.21 4 51.9 32.0
62 1 9 -1 29.375 58.75 0.318 6.05 4 4.7 0.3
63 3 5 0 29.433 58.865 0.319 6.03 4 15.2 2.6
64 1 5 -3 29.563 59.126 0.32 5.97 4 3.4 0.1
65 3 3 -3 29.625 59.251 0.321 5.94 4 28.3 9.0
66 2 0 2 29.794 59.589 0.323 5.86 2 127.2 90.4
67 2 8 0 29.897 59.794 0.324 5.82 4 40.7 18.4
68 0 4 3 30.386 60.772 0.328 5.61 4 34.8 13.0
69 4 0 -2 30.426 60.853 0.329 5.59 2 35.5 6.7
70 3 1 1 30.46 60.92 0.329 5.58 4 11.9 1.5
71 2 2 2 30.498 60.997 0.329 5.57 4 43.7 20.2
72 0 8 2 31.016 62.031 0.334 5.36 4 57.0 33.2
73 0 10 0 31.101 62.202 0.335 5.33 2 32.4 5.3
74 4 2 -2 31.122 62.244 0.336 5.32 4 31.1 9.8
75 2 8 -2 31.222 62.445 0.336 5.28 4 49.1 24.3
76 4 2 -1 31.344 62.687 0.338 5.24 4 24.9 6.2
77 3 7 -1 31.521 63.043 0.339 5.17 4 41.6 17.1
78 2 6 -3 31.639 63.278 0.341 5.13 4 42.5 17.6
79 1 9 1 31.811 63.622 0.342 5.07 4 22.6 4.9
80 3 3 1 31.841 63.683 0.342 5.06 4 46.7 21.1
81 1 7 2 32.085 64.169 0.345 4.98 4 7.2 0.5
82 3 5 -3 32.396 64.793 0.348 4.87 4 8.5 0.7
83 3 7 -2 32.49 64.979 0.349 4.84 4 30.7 8.7
84 2 4 2 32.557 65.113 0.349 4.82 4 22.1 4.5
85 0 10 1 32.615 65.23 0.35 4.8 4 38.3 13.5
86 1 1 3 32.653 65.306 0.35 4.79 4 34.4 10.8
87 1 9 -2 32.775 65.549 0.351 4.75 4 16.1 2.4
88 4 4 -2 33.159 66.317 0.355 4.64 4 18.4 3.0
89 4 4 -1 33.373 66.746 0.357 4.57 4 84.1 61.7
90 3 7 0 33.555 67.109 0.359 4.52 4 33.0 9.4
91 1 7 -3 33.676 67.352 0.36 4.49 4 20.2 3.5
92 2 0 -4 33.688 67.377 0.36 4.48 2 99.7 42.5
93 0 6 3 33.785 67.57 0.361 4.46 4 35.2 10.5
94 2 8 1 33.794 67.588 0.361 4.45 4 43.1 15.8
95 4 0 0 33.877 67.753 0.362 4.43 2 99.3 41.7
96 4 2 -3 33.9 67.801 0.362 4.43 4 75.7 48.3
97 1 3 3 33.985 67.97 0.363 4.4 4 6.8 0.4
98 2 2 -4 34.348 68.696 0.366 4.31 4 39.9 13.1
99 3 5 1 34.513 69.025 0.368 4.26 4 0.8 0.0
100 4 2 0 34.534 69.068 0.368 4.26 4 11.1 1.0
101 1 1 -4 34.852 69.703 0.371 4.18 4 46.9 17.5
102 2 10 -1 35.119 70.238 0.373 4.12 4 95.8 72.1
103 3 1 -4 35.241 70.481 0.375 4.09 4 31.1 7.5
104 1 11 0 35.806 71.612 0.38 3.96 4 14.8 1.7
105 2 6 2 35.847 71.694 0.38 3.95 4 48.4 17.7
106 4 4 -3 35.856 71.712 0.38 3.95 4 53.2 21.3
107 2 10 0 35.94 71.88 0.381 3.93 4 18.1 2.4
108 1 11 -1 36.111 72.223 0.383 3.9 4 62.9 29.4
109 1 3 -4 36.145 72.291 0.383 3.89 4 16.3 2.0
110 2 8 -3 36.264 72.528 0.384 3.86 4 60.9 27.3
111 2 4 -4 36.293 72.585 0.384 3.86 4 17.6 2.3
112 3 7 -3 36.337 72.673 0.385 3.85 4 18.0 2.4
113 4 6 -2 36.423 72.846 0.385 3.83 4 90.8 60.2
114 4 4 0 36.475 72.949 0.386 3.82 4 54.5 21.6
115 3 3 -4 36.529 73.057 0.386 3.81 4 6.7 0.3
116 1 5 3 36.58 73.16 0.387 3.8 4 8.9 0.6
117 4 6 -1 36.628 73.257 0.387 3.79 4 10.6 0.8
118 3 9 -1 36.793 73.587 0.389 3.76 4 32.6 7.6
119 0 10 2 36.963 73.926 0.39 3.73 4 16.6 1.9
120 2 10 -2 37.153 74.307 0.392 3.69 4 8.2 0.5
121 1 9 2 37.318 74.636 0.394 3.66 4 6.9 0.3
122 3 9 -2 37.697 75.394 0.397 3.59 4 8.5 0.5
123 0 0 4 37.995 75.99 0.4 3.54 2 41.1 5.7
124 3 1 2 38.287 76.573 0.402 3.5 4 27.3 5.0
125 0 8 3 38.288 76.577 0.402 3.5 4 85.6 48.8
126 0 12 0 38.306 76.612 0.402 3.49 2 47.1 7.4
127 1 11 1 38.327 76.654 0.403 3.49 4 22.3 3.3
128 3 7 1 38.355 76.71 0.403 3.49 4 30.1 6.0
129 0 2 4 38.624 77.247 0.405 3.45 4 32.1 6.8
130 1 5 -4 38.681 77.361 0.406 3.44 4 29.4 5.7
131 3 9 0 38.698 77.396 0.406 3.43 4 16.1 1.7
132 4 0 -4 38.747 77.493 0.406 3.43 2 92.3 27.9
133 1 9 -3 38.813 77.625 0.407 3.42 4 22.0 3.2
134 4 6 -3 39.025 78.05 0.409 3.39 4 40.1 10.4
135 5 1 -2 39.037 78.073 0.409 3.38 4 10.2 0.7
136 3 5 -4 39.055 78.11 0.409 3.38 4 10.6 0.7
137 1 11 -2 39.218 78.437 0.41 3.36 4 17.1 1.9
138 4 2 -4 39.372 78.743 0.412 3.34 4 73.6 34.4
139 2 6 -4 39.449 78.898 0.412 3.33 4 55.1 19.3
140 3 3 2 39.538 79.076 0.413 3.31 4 10.3 0.7
141 2 10 1 39.548 79.097 0.413 3.31 4 63.9 25.8
142 4 6 0 39.626 79.252 0.414 3.3 4 60.6 23.1
143 0 12 1 39.693 79.387 0.415 3.29 4 24.9 3.9
144 2 2 3 40.003 80.007 0.417 3.25 4 63.7 25.2
145 2 8 2 40.261 80.522 0.42 3.22 4 55.9 19.2
146 5 3 -2 40.281 80.563 0.42 3.22 4 21.1 2.7
147 5 1 -1 40.322 80.644 0.42 3.22 4 17.9 2.0
148 1 7 3 40.349 80.699 0.42 3.21 4 8.2 0.4
149 4 2 1 40.37 80.74 0.42 3.21 4 87.3 46.7
150 0 4 4 40.492 80.984 0.421 3.2 4 34.3 7.2
151 5 1 -3 40.512 81.024 0.422 3.19 4 7.1 0.3
152 4 8 -2 40.816 81.633 0.424 3.16 4 72.0 31.2
153 4 8 -1 41.015 82.03 0.426 3.14 4 78.6 37.0
154 4 4 -4 41.231 82.463 0.428 3.11 4 24.5 3.6
155 3 9 -3 41.35 82.701 0.429 3.1 4 11.3 0.8
156 5 3 -1 41.558 83.115 0.431 3.08 4 19.2 2.2
157 5 3 -3 41.746 83.493 0.432 3.06 4 52.0 15.8
158 2 4 3 41.857 83.714 0.433 3.05 4 74.5 32.3
159 2 10 -3 41.896 83.793 0.433 3.05 4 47.4 13.1
160 3 5 2 42.012 84.023 0.434 3.04 4 8.4 0.4
161 2 12 -1 42.035 84.07 0.435 3.04 4 14.6 1.2
162 4 4 1 42.22 84.44 0.436 3.02 4 60.8 21.3
163 1 7 -4 42.397 84.794 0.438 3.0 4 0.7 0.0
164 5 5 -2 42.746 85.493 0.441 2.97 4 0.3 0.0
165 3 7 -4 42.764 85.529 0.441 2.97 4 33.0 6.2
166 2 12 0 42.815 85.63 0.441 2.97 4 76.7 33.3
167 3 11 -1 43.019 86.038 0.443 2.95 4 14.9 1.3
168 1 13 0 43.3 86.601 0.445 2.93 4 9.7 0.5
169 3 9 1 43.306 86.611 0.445 2.93 4 4.2 0.1
170 4 8 -3 43.348 86.696 0.446 2.93 4 45.6 11.6
171 1 11 2 43.524 87.049 0.447 2.92 4 14.7 1.2
172 0 6 4 43.568 87.135 0.447 2.91 4 84.3 39.4
173 1 13 -1 43.591 87.182 0.448 2.91 4 12.4 0.9
174 1 1 4 43.597 87.194 0.448 2.91 4 25.8 3.7
175 2 8 -4 43.764 87.528 0.449 2.9 4 58.3 18.8
176 0 12 2 43.794 87.589 0.449 2.9 4 73.2 29.6
177 0 10 3 43.853 87.706 0.45 2.89 4 118.3 77.3
178 3 11 -2 43.891 87.781 0.45 2.89 4 34.6 6.6
179 4 8 0 43.938 87.876 0.45 2.89 4 57.2 18.0
180 2 12 -2 43.978 87.955 0.451 2.89 4 49.8 13.6
181 5 5 -1 44.012 88.024 0.451 2.88 4 18.0 1.8
182 5 5 -3 44.199 88.399 0.453 2.87 4 21.3 2.5
183 4 6 -4 44.3 88.6 0.453 2.87 4 60.4 20.0
184 5 1 0 44.32 88.641 0.454 2.87 4 4.9 0.1
185 3 1 -5 44.441 88.882 0.454 2.86 4 7.1 0.3
186 2 2 -5 44.671 89.342 0.456 2.85 4 48.0 12.5
187 5 1 -4 44.695 89.39 0.457 2.84 4 18.0 1.8
188 1 3 4 44.821 89.641 0.458 2.84 4 11.6 0.7
189 3 11 0 44.864 89.728 0.458 2.84 4 6.9 0.3
190 2 6 3 44.921 89.842 0.458 2.83 4 28.3 4.3
191 1 11 -3 44.976 89.951 0.459 2.83 4 9.6 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 0 2 0 5.93 11.86 7.456 1217.7 82.3 82.8 5.6
2 1 1 -1 9.484 18.968 4.67472 18.7 1.3 1.3 5.6
3 0 2 1 10.682 21.364 4.15563 1480.1 100.0 100.0 5.6
4 0 4 0 11.924 23.849 3.728 136.3 9.2 9.2 5.6
5 1 3 0 12.029 24.058 3.69606 23.3 1.6 1.6 5.6
6 1 1 1 14.7 29.4 3.03551 40.5 2.7 2.7 5.6
7 0 4 1 14.93 29.86 2.98979 930.9 62.9 62.5 5.6
8 2 2 -1 15.871 31.743 2.81658 583.9 39.5 39.1 5.6
9 2 0 0 16.183 32.366 2.76381 44.7 3.0 3.0 5.6
10 1 1 -2 16.386 32.772 2.73045 99.5 6.7 6.7 5.6
11 1 3 1 17.026 34.053 2.63064 39.1 2.6 2.6 5.7
12 1 5 0 17.066 34.132 2.62473 15.1 1.0 1.0 5.7
13 2 2 0 17.292 34.583 2.59149 500.1 33.8 33.4 5.7
14 1 5 -1 17.576 35.153 2.55081 49.5 3.3 3.3 5.7
15 0 0 2 17.927 35.853 2.50256 18.8 1.3 1.3 5.7
16 2 0 -2 18.236 36.473 2.46143 215.5 14.6 14.4 5.7
17 1 3 -2 18.524 37.047 2.42459 24.2 1.6 1.6 5.7
18 0 2 2 18.946 37.891 2.37249 100.1 6.8 6.7 5.7
19 2 4 -1 19.076 38.152 2.3569 75.5 5.1 5.0 5.7
20 1 5 1 21.0 42.0 2.14939 222.8 15.1 14.8 5.7
21 0 4 2 21.76 43.52 2.07781 22.9 1.5 1.5 5.7
22 2 4 -2 22.024 44.048 2.05409 263.7 17.8 17.5 5.7
23 1 5 -2 22.27 44.54 2.03253 66.6 4.5 4.4 5.7
24 3 1 -1 22.404 44.807 2.02104 74.0 5.0 4.9 5.7
25 2 2 1 22.728 45.456 1.99368 81.2 5.5 5.4 5.7
26 1 7 0 22.8 45.599 1.98778 27.4 1.8 1.8 5.7
27 1 1 2 23.111 46.222 1.96243 71.7 4.8 4.7 5.7
28 1 7 -1 23.203 46.406 1.95508 54.7 3.7 3.6 5.7
29 3 1 -2 23.613 47.227 1.92299 54.0 3.7 3.6 5.7
30 0 8 0 24.409 48.817 1.864 18.4 1.2 1.2 5.7
31 2 6 0 24.633 49.267 1.84803 217.8 14.7 14.3 5.7
32 1 1 -3 25.058 50.117 1.81867 45.1 3.0 3.0 5.7
33 2 4 1 25.2 50.401 1.80908 163.7 11.1 10.8 5.8
34 2 2 -3 25.826 51.653 1.76814 79.2 5.4 5.2 5.8
35 0 6 2 25.9 51.8 1.76346 214.1 14.5 14.1 5.8
36 2 6 -2 26.132 52.264 1.74888 128.0 8.7 8.4 5.8
37 0 8 1 26.166 52.331 1.7468 27.6 1.9 1.8 5.8
38 1 5 2 27.841 55.682 1.64936 20.1 1.4 1.3 5.8
39 2 4 -3 28.097 56.194 1.63555 111.0 7.5 7.2 5.8
40 0 2 3 28.237 56.473 1.62811 36.4 2.5 2.4 5.8
41 2 8 -1 28.99 57.979 1.58935 115.0 7.8 7.5 5.8
42 1 9 0 29.034 58.068 1.58712 32.0 2.2 2.1 5.8
43 2 0 2 29.794 59.589 1.55021 90.4 6.1 5.9 5.8
44 2 8 0 29.897 59.794 1.54538 18.4 1.2 1.2 5.8
45 2 2 2 30.498 60.997 1.51775 20.2 1.4 1.3 5.8
46 0 8 2 31.016 62.031 1.4949 33.2 2.2 2.1 5.8
47 4 2 -2 31.122 62.244 1.4903 15.1 1.0 1.0 5.8
48 2 8 -2 31.222 62.445 1.48599 24.3 1.6 1.6 5.8
49 3 7 -1 31.521 63.043 1.47333 17.1 1.2 1.1 5.9
50 2 6 -3 31.639 63.278 1.46841 17.6 1.2 1.1 5.9
51 3 3 1 31.841 63.683 1.46005 21.1 1.4 1.4 5.9
52 4 4 -1 33.373 66.746 1.40029 61.7 4.2 4.0 5.9
53 2 0 -4 33.688 67.377 1.3887 46.0 3.1 3.0 5.9
54 2 8 1 33.794 67.588 1.38487 26.3 1.8 1.7 5.9
55 4 2 -3 33.9 67.801 1.38104 90.0 6.1 5.8 5.9
56 1 1 -4 34.852 69.703 1.34793 17.5 1.2 1.1 5.9
57 2 10 -1 35.119 70.238 1.33897 72.1 4.9 4.6 5.9
58 4 4 -3 35.856 71.712 1.31503 39.0 2.6 2.5 5.9
59 1 11 -1 36.111 72.223 1.30699 29.4 2.0 1.9 5.9
60 2 8 -3 36.264 72.528 1.30223 29.6 2.0 1.9 5.9
61 4 6 -2 36.423 72.846 1.29733 60.2 4.1 3.8 6.0
62 4 4 0 36.475 72.949 1.29575 21.6 1.5 1.4 6.0
63 0 12 0 38.306 76.612 1.24267 61.2 4.1 3.9 6.0
64 4 0 -4 38.747 77.493 1.23072 27.9 1.9 1.8 6.0
65 4 2 -4 39.372 78.743 1.21429 34.4 2.3 2.2 6.0
66 2 6 -4 39.449 78.898 1.21229 19.3 1.3 1.2 6.0
67 2 10 1 39.548 79.097 1.20974 25.8 1.7 1.6 6.0
68 4 6 0 39.626 79.252 1.20776 23.1 1.6 1.4 6.0
69 2 2 3 40.003 80.007 1.19826 25.2 1.7 1.6 6.0
70 2 8 2 40.261 80.522 1.19189 22.0 1.5 1.4 6.1
71 4 2 1 40.37 80.74 1.18922 46.7 3.2 2.9 6.1
72 4 8 -2 40.816 81.633 1.17845 31.2 2.1 1.9 6.1
73 4 8 -1 41.015 82.03 1.17375 37.0 2.5 2.3 6.1
74 5 3 -3 41.746 83.493 1.15686 15.8 1.1 1.0 6.1
75 2 4 3 41.857 83.714 1.15437 32.3 2.2 2.0 6.1
76 4 4 1 42.22 84.44 1.14628 21.3 1.4 1.3 6.1
77 2 12 0 42.815 85.63 1.13337 33.3 2.3 2.1 6.1
78 0 6 4 43.568 87.135 1.11763 44.0 3.0 2.7 6.2
79 0 12 2 43.794 87.589 1.113 48.4 3.3 3.0 6.2
80 0 10 3 43.853 87.706 1.11182 77.3 5.2 4.7 6.2
81 4 8 0 43.938 87.876 1.11011 18.0 1.2 1.1 6.2
82 4 6 -4 44.3 88.6 1.1029 20.1 1.4 1.2 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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