Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
PHARMACOLITE
1, td-gypsum, f-pharmacolite
CaH[AsO(4)].2H(2)O
Monoclinic I a Z = 4
R =0.04 NR =618
27 .5 .1993
Ref.Str.:
Ferraris G. (1969)
* Acta Cryst., B 25, 1544-1550
Reserv:
See U(ij) in the article. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.9745 alpha = 90.0
b = 15.434 beta = 114.83
c = 6.2797 gamma = 90.0
Unit cell volume (cub. angs.) = 525.52
Molar volume ( cub.cm/mol.) = 79.14
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.2605 0.8262 0.0093 0.0 Ca = 1.00
2 0.2532 0.3243 0.986 0.0 As = 1.00
3 0.2391 0.3746 0.226 0.0 O = 1.00
4 0.534 0.2786 0.0991 0.0 O = 1.00
5 0.1941 0.3978 0.7762 0.0 O = 1.00
6 0.0273 0.2503 0.8823 0.0 O = 1.00
7 0.1414 0.9257 0.2435 0.0 H(2)O = 1.00
8 0.2671 0.9456 0.7685 0.0 H(2)O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.2605 0.8262 0.0093
2 2 0.2532 0.3243 0.986
3 3 0.2391 0.3746 0.226
4 4 0.534 0.2786 0.0991
5 5 0.1941 0.3978 0.7762
6 6 0.0273 0.2503 0.8823
7 7 0.1414 0.9257 0.2435
8 8 0.2671 0.9456 0.7685
9 1 0.7605 0.1738 0.0093
10 2 0.7532 0.6757 0.986
11 3 0.7391 0.6254 0.226
12 4 0.034 0.7214 0.0991
13 5 0.6941 0.6022 0.7762
14 6 0.5273 0.7497 0.8823
15 7 0.6414 0.0743 0.2435
16 8 0.7671 0.0544 0.7685
17 1 0.7605 0.3262 0.5093
18 2 0.7532 0.8243 0.486
19 3 0.7391 0.8746 0.726
20 4 0.034 0.7786 0.5991
21 5 0.6941 0.8978 0.2762
22 6 0.5273 0.7503 0.3823
23 7 0.6414 0.4257 0.7435
24 8 0.7671 0.4456 0.2685
25 1 0.2605 0.6738 0.5093
26 2 0.2532 0.1757 0.486
27 3 0.2391 0.1254 0.726
28 4 0.534 0.2214 0.5991
29 5 0.1941 0.1022 0.2762
30 6 0.0273 0.2497 0.3823
31 7 0.1414 0.5743 0.7435
32 8 0.2671 0.5544 0.2685
X-ray density (g/cm cub.) = 2.72
MU (1/cm) = 175.522 Mass attenuation coefficient (cm**2/g) = 64.604
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 3.048 8
2.4303 7
2.3946 8
2.3252 4
2.3746 6
2.9618 3
2.4655 4
2.6636 5
2.5028 6
2 As 2.628 4
1.7285 3
1.678 4
1.6603 5
1.6769 6
3 O 3.432 9
2.6672 4
2.7461 5
2.7652 6
3.2249 7
3.2428 8
3.1395 8
3.2738 4
2.7062 6
2.7861 8
4 O 3.432 10
2.6672 3
2.8569 5
2.7834 6
3.2692 7
3.4287 7
2.9104 8
3.2738 3
3.2616 4
3.2616 4
2.7651 6
5 O 3.432 8
2.7461 3
2.8569 4
2.679 6
2.7982 7
3.2499 7
3.2228 8
3.2041 6
2.74 7
6 O 3.432 10
2.7652 3
2.7834 4
2.679 5
3.3371 8
3.4229 7
2.7062 3
2.7651 4
3.2041 5
3.1399 6
3.1399 6
7 H(2)O 3.6 10
3.0738 8
3.3819 8
3.2692 4
3.4988 8
3.2249 3
3.4287 4
3.2499 5
2.7982 5
3.4229 6
2.74 5
8 H(2)O 3.6 12
3.3819 7
3.0738 7
3.3371 6
3.4988 7
3.4269 8
3.4269 8
3.1395 3
3.2428 3
2.9104 4
3.2228 5
3.5962 5
2.7861 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 0 2 0 5.729 11.457 0.065 197.77 2 125.9 2271.5
2 0 1 1 8.284 16.568 0.094 93.41 4 27.9 105.1
3 1 1 0 8.66 17.32 0.098 85.28 4 58.8 427.5
4 1 2 -1 10.351 20.703 0.117 59.04 4 155.0 2055.5
5 0 4 0 11.515 23.031 0.13 47.3 2 60.4 125.1
6 0 3 1 11.637 23.273 0.131 46.27 4 62.6 262.3
7 1 3 0 11.911 23.822 0.134 44.07 4 13.7 12.0
8 1 4 -1 14.439 28.878 0.162 29.34 4 175.8 1312.7
9 1 1 -2 14.594 29.188 0.164 28.68 4 80.5 269.0
10 1 2 1 14.717 29.434 0.165 28.17 4 147.8 891.4
11 2 1 -1 15.255 30.51 0.171 26.08 4 56.1 119.0
12 0 0 2 15.683 31.366 0.175 24.58 2 81.7 118.9
13 0 5 1 16.487 32.973 0.184 22.06 4 48.5 75.2
14 2 0 0 16.506 33.013 0.184 22.01 2 193.7 598.0
15 1 5 0 16.687 33.374 0.186 21.49 4 81.2 205.2
16 0 2 2 16.747 33.495 0.187 21.32 4 141.9 622.1
17 1 3 -2 16.787 33.574 0.187 21.21 4 49.0 73.8
18 2 3 -1 17.373 34.746 0.194 19.69 4 32.3 29.7
19 2 0 -2 17.387 34.773 0.194 19.65 2 101.3 146.1
20 0 6 0 17.424 34.849 0.194 19.56 2 69.7 68.8
21 2 2 0 17.526 35.053 0.195 19.31 4 28.2 22.2
22 1 4 1 17.896 35.792 0.199 18.45 4 126.2 425.9
23 2 2 -2 18.364 36.727 0.205 17.44 4 107.9 293.9
24 1 6 -1 19.551 39.103 0.217 15.18 4 60.9 81.6
25 0 4 2 19.636 39.271 0.218 15.04 4 5.4 0.6
26 2 4 0 20.319 40.638 0.225 13.94 4 112.7 256.3
27 1 5 -2 20.554 41.109 0.228 13.58 4 57.7 65.6
28 1 1 2 20.963 41.925 0.232 13.0 4 28.8 15.7
29 2 5 -1 21.05 42.1 0.233 12.88 4 17.1 5.5
30 2 4 -2 21.061 42.123 0.233 12.86 4 40.5 30.5
31 2 1 1 21.45 42.901 0.237 12.35 4 12.9 3.0
32 0 7 1 21.999 43.998 0.243 11.66 4 15.6 4.1
33 1 7 0 22.156 44.313 0.245 11.48 4 17.1 4.8
34 1 6 1 22.321 44.642 0.247 11.29 4 39.6 25.6
35 1 2 -3 22.478 44.956 0.248 11.11 4 109.3 192.4
36 1 3 2 22.619 45.238 0.25 10.96 4 25.7 10.5
37 2 1 -3 22.856 45.712 0.252 10.7 4 40.7 25.6
38 2 3 1 23.079 46.157 0.254 10.47 4 48.4 35.6
39 0 8 0 23.532 47.064 0.259 10.02 2 102.0 75.5
40 3 1 -2 23.612 47.225 0.26 9.94 4 8.0 0.9
41 3 2 -1 23.694 47.388 0.261 9.86 4 116.5 193.7
42 0 6 2 23.791 47.583 0.262 9.77 4 170.0 409.1
43 0 1 3 24.112 48.225 0.265 9.48 4 14.8 3.0
44 2 6 0 24.38 48.76 0.268 9.24 4 144.9 281.2
45 2 3 -3 24.411 48.821 0.268 9.22 4 47.3 29.9
46 1 4 -3 24.809 49.618 0.272 8.88 4 147.8 281.1
47 2 6 -2 25.026 50.053 0.275 8.71 4 153.3 296.6
48 3 3 -2 25.131 50.262 0.276 8.63 4 19.9 5.0
49 1 8 -1 25.233 50.466 0.277 8.55 4 73.7 67.2
50 1 7 -2 25.331 50.661 0.278 8.47 4 51.8 33.0
51 3 1 0 25.41 50.82 0.279 8.41 4 54.1 35.7
52 0 3 3 25.609 51.218 0.281 8.26 4 31.8 12.1
53 1 5 2 25.679 51.358 0.281 8.21 4 15.2 2.7
54 2 7 -1 25.753 51.507 0.282 8.16 4 9.6 1.1
55 3 4 -1 25.942 51.884 0.284 8.02 4 142.0 234.3
56 2 5 1 26.098 52.195 0.286 7.92 4 45.8 24.0
57 3 3 0 26.854 53.708 0.293 7.42 4 9.8 1.0
58 2 5 -3 27.32 54.64 0.298 7.13 4 62.7 40.6
59 3 2 -3 27.336 54.672 0.298 7.12 4 95.4 94.0
60 1 8 1 27.554 55.108 0.3 7.0 4 89.9 81.9
61 2 0 2 27.854 55.708 0.303 6.83 2 82.9 34.0
62 0 9 1 27.974 55.947 0.304 6.76 4 13.5 1.8
63 3 5 -2 27.987 55.974 0.305 6.75 4 41.0 16.4
64 1 9 0 28.106 56.212 0.306 6.69 4 24.3 5.7
65 1 6 -3 28.377 56.753 0.309 6.54 4 68.8 44.8
66 0 5 3 28.431 56.862 0.309 6.52 4 41.5 16.3
67 2 2 2 28.539 57.079 0.31 6.46 4 88.5 73.3
68 0 8 2 28.827 57.653 0.313 6.32 4 97.8 87.5
69 2 8 0 29.343 58.686 0.318 6.07 4 119.3 125.1
70 3 4 -3 29.385 58.769 0.319 6.05 4 114.6 115.0
71 3 6 -1 29.414 58.827 0.319 6.03 4 31.3 8.6
72 1 2 3 29.53 59.059 0.32 5.98 4 75.4 49.2
73 3 5 0 29.595 59.19 0.321 5.95 4 50.6 22.0
74 2 0 -4 29.601 59.202 0.321 5.95 2 185.4 148.1
75 1 7 2 29.838 59.675 0.323 5.84 4 92.6 72.6
76 2 8 -2 29.914 59.828 0.324 5.81 4 109.0 100.0
77 0 10 0 29.939 59.878 0.324 5.8 2 12.3 0.6
78 1 1 -4 30.029 60.059 0.325 5.76 4 61.6 31.7
79 2 7 1 30.217 60.435 0.327 5.68 4 35.4 10.3
80 2 2 -4 30.261 60.522 0.327 5.66 4 91.4 68.5
81 2 4 2 30.536 61.072 0.33 5.55 4 25.7 5.3
82 3 2 1 30.542 61.084 0.33 5.55 4 116.8 109.6
83 1 9 -2 30.837 61.674 0.333 5.43 4 23.7 4.4
84 4 0 -2 31.11 62.22 0.335 5.33 2 127.5 62.6
85 2 9 -1 31.209 62.419 0.336 5.29 4 43.7 14.6
86 1 3 -4 31.33 62.661 0.338 5.24 4 26.1 5.2
87 2 7 -3 31.334 62.668 0.338 5.24 4 15.1 1.7
88 1 10 -1 31.397 62.794 0.338 5.22 4 109.7 90.9
89 1 4 3 31.488 62.976 0.339 5.19 4 128.6 124.3
90 4 2 -2 31.752 63.503 0.342 5.09 4 81.5 48.9
91 4 1 -1 31.894 63.788 0.343 5.04 4 50.4 18.6
92 3 7 -2 31.948 63.896 0.343 5.02 4 75.6 41.6
93 3 1 -4 32.132 64.264 0.345 4.96 4 33.1 7.9
94 2 4 -4 32.193 64.386 0.346 4.94 4 34.1 8.3
95 0 7 3 32.358 64.717 0.347 4.89 4 33.5 7.9
96 3 4 1 32.464 64.929 0.348 4.85 4 118.7 99.0
97 3 6 -3 32.619 65.238 0.35 4.8 4 48.2 16.2
98 0 0 4 32.726 65.452 0.351 4.77 2 142.9 70.5
99 1 8 -3 32.937 65.873 0.353 4.7 4 61.2 25.5
100 4 1 -3 32.978 65.957 0.353 4.69 4 45.8 14.3
101 4 3 -1 33.153 66.307 0.355 4.64 4 43.4 12.6
102 0 2 4 33.351 66.701 0.357 4.58 4 26.7 4.7
103 3 3 -4 33.387 66.773 0.357 4.57 4 9.8 0.6
104 1 10 1 33.439 66.878 0.358 4.56 4 140.7 130.6
105 3 7 0 33.441 66.881 0.358 4.55 4 16.3 1.8
106 4 4 -2 33.636 67.271 0.36 4.5 4 32.7 6.9
107 2 6 2 33.707 67.414 0.36 4.48 4 138.0 123.6
108 1 5 -4 33.847 67.694 0.362 4.44 4 45.2 13.1
109 3 8 -1 33.891 67.782 0.362 4.43 4 68.4 30.0
110 4 3 -3 34.217 68.434 0.365 4.34 4 35.6 8.0
111 0 11 1 34.429 68.857 0.367 4.29 4 57.4 20.4
112 1 11 0 34.546 69.092 0.368 4.26 4 23.5 3.4
113 0 10 2 34.582 69.164 0.368 4.25 4 13.8 1.2
114 1 6 3 34.611 69.223 0.369 4.24 4 25.5 4.0
115 4 0 0 34.628 69.255 0.369 4.24 2 154.7 73.4
116 1 9 2 34.894 69.788 0.371 4.17 4 47.0 13.3
117 2 10 0 35.05 70.099 0.373 4.13 4 10.5 0.7
118 0 4 4 35.191 70.382 0.374 4.1 4 77.8 35.9
119 4 2 0 35.236 70.471 0.375 4.09 4 90.4 48.4
120 2 9 1 35.244 70.488 0.375 4.09 4 32.3 6.2
121 2 6 -4 35.285 70.569 0.375 4.08 4 89.0 46.8
122 3 6 1 35.544 71.088 0.377 4.02 4 62.0 22.4
123 2 10 -2 35.57 71.14 0.378 4.01 4 25.9 3.9
124 4 5 -1 35.604 71.208 0.378 4.01 4 32.5 6.1
125 3 5 -4 35.83 71.66 0.38 3.96 4 47.1 12.7
126 2 1 3 35.933 71.865 0.381 3.93 4 39.0 8.7
127 2 9 -3 36.279 72.558 0.384 3.86 4 39.5 8.7
128 3 1 2 36.508 73.015 0.386 3.81 4 42.5 10.0
129 4 5 -3 36.635 73.27 0.387 3.79 4 49.5 13.5
130 4 6 -2 36.669 73.337 0.388 3.78 4 103.8 59.1
131 4 0 -4 36.701 73.401 0.388 3.78 2 106.4 31.0
132 0 12 0 36.791 73.582 0.389 3.76 2 91.9 23.0
133 3 9 -2 36.852 73.704 0.389 3.75 4 35.3 6.8
134 3 8 -3 36.889 73.778 0.39 3.74 4 84.5 38.7
135 1 11 -2 37.012 74.024 0.391 3.72 4 49.6 13.3
136 4 4 0 37.034 74.068 0.391 3.71 4 38.0 7.8
137 2 3 3 37.126 74.252 0.392 3.7 4 42.8 9.8
138 0 9 3 37.237 74.474 0.393 3.68 4 62.1 20.5
139 4 2 -4 37.294 74.589 0.393 3.67 4 51.8 14.2
140 2 11 -1 37.354 74.708 0.394 3.66 4 63.6 21.4
141 1 7 -4 37.465 74.93 0.395 3.64 4 32.8 5.7
142 3 3 2 37.694 75.389 0.397 3.6 4 41.4 8.9
143 2 8 2 37.921 75.843 0.399 3.56 4 101.9 53.5
144 2 1 -5 37.976 75.953 0.399 3.55 4 34.9 6.3
145 1 1 4 38.024 76.048 0.4 3.54 4 42.4 9.2
146 1 12 -1 38.116 76.231 0.401 3.53 4 73.7 27.7
147 0 6 4 38.171 76.343 0.401 3.52 4 99.6 50.5
148 3 9 0 38.256 76.513 0.402 3.5 4 27.8 3.9
149 1 10 -3 38.369 76.737 0.403 3.48 4 111.6 62.9
150 1 8 3 38.785 77.57 0.407 3.42 4 79.5 31.3
151 4 4 -4 39.057 78.114 0.409 3.38 4 48.5 11.5
152 2 3 -5 39.148 78.295 0.41 3.37 4 57.7 16.2
153 4 7 -1 39.156 78.312 0.41 3.37 4 22.7 2.5
154 1 3 4 39.195 78.39 0.41 3.36 4 5.8 0.2
155 3 10 -1 39.267 78.533 0.411 3.35 4 110.2 58.9
156 3 7 -4 39.375 78.749 0.412 3.34 4 50.7 12.4
157 2 8 -4 39.431 78.861 0.412 3.33 4 76.8 28.4
158 2 5 3 39.474 78.948 0.413 3.32 4 39.9 7.7
159 1 2 -5 39.593 79.187 0.414 3.31 4 102.4 50.2
160 3 2 -5 39.605 79.209 0.414 3.31 4 94.2 42.5
161 3 8 1 39.68 79.361 0.414 3.3 4 60.4 17.4
162 4 1 1 39.708 79.416 0.415 3.29 4 19.9 1.9
163 4 6 0 39.965 79.929 0.417 3.26 4 97.3 44.7
164 1 12 1 40.004 80.009 0.417 3.25 4 65.6 20.3
165 3 5 2 40.032 80.064 0.418 3.25 4 19.2 1.7
166 4 7 -3 40.155 80.311 0.419 3.24 4 2.4 0.0
167 5 1 -2 40.329 80.658 0.42 3.21 4 50.3 11.8
168 4 8 -2 40.766 81.532 0.424 3.16 4 101.6 47.3
169 1 11 2 40.796 81.592 0.424 3.16 4 37.6 6.5
170 4 3 1 40.865 81.73 0.425 3.15 4 39.5 7.1
171 0 12 2 41.077 82.154 0.427 3.13 4 97.0 42.6
172 2 11 1 41.128 82.256 0.427 3.12 4 39.4 7.0
173 1 4 -5 41.328 82.656 0.429 3.1 4 93.5 39.3
174 3 4 -5 41.339 82.678 0.429 3.1 4 96.2 41.6
175 5 2 -3 41.382 82.763 0.429 3.1 4 83.6 31.4
176 2 5 -5 41.463 82.925 0.43 3.09 4 36.7 6.0
177 5 3 -2 41.482 82.965 0.43 3.09 4 21.5 2.1
178 0 13 1 41.509 83.017 0.43 3.09 4 13.2 0.8
179 1 5 4 41.509 83.019 0.43 3.09 4 59.1 15.6
180 2 12 0 41.519 83.039 0.43 3.08 4 68.9 21.2
181 1 13 0 41.619 83.238 0.431 3.07 4 54.1 13.1
182 4 6 -4 41.948 83.896 0.434 3.04 4 127.2 71.3
183 2 12 -2 42.013 84.027 0.434 3.04 4 108.0 51.3
184 1 9 -4 42.114 84.227 0.435 3.03 4 6.1 0.2
185 2 11 -3 42.117 84.234 0.435 3.03 4 22.7 2.3
186 3 10 -3 42.13 84.259 0.435 3.03 4 130.3 74.4
187 0 8 4 42.228 84.455 0.436 3.02 4 101.3 44.9
188 5 2 -1 42.253 84.506 0.436 3.02 4 94.1 38.6
189 0 1 5 42.658 85.316 0.44 2.98 4 24.3 2.5
190 3 11 -2 42.667 85.335 0.44 2.98 4 16.7 1.2
191 4 1 -5 42.68 85.361 0.44 2.98 4 28.4 3.5
192 2 7 3 42.932 85.863 0.442 2.96 4 25.7 2.8
193 0 11 3 43.039 86.077 0.443 2.95 4 31.0 4.1
194 5 4 -3 43.102 86.205 0.444 2.95 4 118.6 60.0
195 2 10 2 43.129 86.259 0.444 2.94 4 7.4 0.2
196 4 5 1 43.162 86.323 0.444 2.94 4 39.7 6.7
197 3 7 2 43.481 86.962 0.447 2.92 4 53.9 12.3
198 5 1 -4 43.669 87.339 0.448 2.91 4 43.3 7.9
199 4 9 -1 43.763 87.526 0.449 2.9 4 14.6 0.9
200 5 5 -2 43.774 87.548 0.449 2.9 4 10.4 0.5
201 0 3 5 43.802 87.604 0.449 2.9 4 51.0 10.9
202 4 3 -5 43.824 87.648 0.449 2.9 4 38.2 6.1
203 1 13 -2 43.965 87.931 0.451 2.89 4 31.3 4.1
204 5 4 -1 43.97 87.939 0.451 2.89 4 92.8 36.0
205 1 10 3 43.971 87.942 0.451 2.89 4 108.9 49.6
206 3 9 -4 43.977 87.955 0.451 2.89 4 26.3 2.9
207 4 8 0 43.986 87.972 0.451 2.89 4 66.5 18.5
208 3 11 0 44.027 88.054 0.451 2.88 4 27.6 3.2
209 1 6 -5 44.192 88.384 0.452 2.87 4 24.0 2.4
210 3 6 -5 44.203 88.407 0.453 2.87 4 40.3 6.8
211 2 13 -1 44.294 88.589 0.453 2.87 4 16.7 1.2
212 0 14 0 44.324 88.648 0.454 2.86 2 100.7 21.0
213 2 10 -4 44.603 89.207 0.456 2.85 4 18.2 1.4
214 1 12 -3 44.707 89.414 0.457 2.84 4 42.6 7.5
215 4 9 -3 44.745 89.49 0.457 2.84 4 39.0 6.2
216 5 3 -4 44.812 89.623 0.457 2.84 4 21.7 1.9
217 3 10 1 44.848 89.697 0.458 2.84 4 102.0 42.8
218 2 7 -5 44.897 89.794 0.458 2.83 4 13.9 0.8
219 1 7 4 44.943 89.886 0.459 2.83 4 45.3 8.4
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 5.729 11.457 7.717 2271.5 100.0 100.0 5.6
2 0 1 1 8.284 16.568 5.34634 105.1 4.6 4.6 5.6
3 1 1 0 8.66 17.32 5.11569 427.5 18.8 18.8 5.6
4 1 2 -1 10.351 20.703 4.28688 2055.5 90.5 90.0 5.6
5 0 4 0 11.515 23.031 3.8585 125.1 5.5 5.5 5.6
6 0 3 1 11.637 23.273 3.81887 262.3 11.5 11.5 5.6
7 1 4 -1 14.439 28.878 3.08914 1312.7 57.8 57.1 5.6
8 1 1 -2 14.594 29.188 3.05701 269.0 11.8 11.7 5.6
9 1 2 1 14.717 29.434 3.03211 891.4 39.2 38.8 5.6
10 2 1 -1 15.255 30.51 2.9275 119.0 5.2 5.2 5.6
11 0 0 2 15.683 31.366 2.8496 118.9 5.2 5.2 5.6
12 2 0 0 16.506 33.013 2.7111 673.2 29.6 29.2 5.6
13 1 5 0 16.687 33.374 2.68256 205.2 9.0 8.9 5.7
14 0 2 2 16.747 33.495 2.67317 622.1 27.4 27.0 5.7
15 1 3 -2 16.787 33.574 2.667 73.8 3.2 3.2 5.7
16 2 0 -2 17.387 34.773 2.57777 175.8 7.7 7.6 5.7
17 0 6 0 17.424 34.849 2.57233 68.8 3.0 3.0 5.7
18 1 4 1 17.896 35.792 2.50669 425.9 18.7 18.4 5.7
19 2 2 -2 18.364 36.727 2.44497 293.9 12.9 12.7 5.7
20 1 6 -1 19.551 39.103 2.30173 81.6 3.6 3.5 5.7
21 2 4 0 20.319 40.638 2.21828 256.3 11.3 11.0 5.7
22 1 5 -2 20.554 41.109 2.19392 65.6 2.9 2.8 5.7
23 2 4 -2 21.061 42.123 2.14344 36.0 1.6 1.5 5.7
24 1 6 1 22.321 44.642 2.02816 25.6 1.1 1.1 5.7
25 1 2 -3 22.478 44.956 2.01473 192.4 8.5 8.2 5.7
26 2 1 -3 22.856 45.712 1.98313 25.6 1.1 1.1 5.7
27 2 3 1 23.079 46.157 1.96503 35.6 1.6 1.5 5.7
28 0 8 0 23.532 47.064 1.92925 75.5 3.3 3.2 5.7
29 3 2 -1 23.694 47.388 1.91683 193.7 8.5 8.3 5.7
30 0 6 2 23.791 47.583 1.90943 409.1 18.0 17.5 5.7
31 2 6 0 24.38 48.76 1.86604 281.2 12.4 12.0 5.7
32 2 3 -3 24.411 48.821 1.86386 29.9 1.3 1.3 5.7
33 1 4 -3 24.809 49.618 1.83576 281.1 12.4 12.0 5.7
34 2 6 -2 25.026 50.053 1.82083 296.6 13.1 12.6 5.7
35 1 8 -1 25.233 50.466 1.80688 67.2 3.0 2.9 5.8
36 1 7 -2 25.331 50.661 1.80039 33.0 1.5 1.4 5.8
37 3 1 0 25.41 50.82 1.79513 35.7 1.6 1.5 5.8
38 3 4 -1 25.942 51.884 1.76079 234.3 10.3 10.0 5.8
39 2 5 1 26.098 52.195 1.75103 24.0 1.1 1.0 5.8
40 3 2 -3 27.336 54.672 1.67742 134.6 5.9 5.7 5.8
41 1 8 1 27.554 55.108 1.66516 81.9 3.6 3.5 5.8
42 2 0 2 27.854 55.708 1.64864 34.0 1.5 1.4 5.8
43 1 6 -3 28.377 56.753 1.62073 44.8 2.0 1.9 5.8
44 2 2 2 28.539 57.079 1.61226 73.3 3.2 3.1 5.8
45 0 8 2 28.827 57.653 1.59755 87.5 3.9 3.7 5.8
46 2 8 0 29.343 58.686 1.57188 125.1 5.5 5.3 5.8
47 3 4 -3 29.385 58.769 1.56985 123.6 5.4 5.2 5.8
48 1 2 3 29.53 59.059 1.56283 49.2 2.2 2.1 5.8
49 2 0 -4 29.601 59.202 1.5594 170.2 7.5 7.2 5.8
50 1 7 2 29.838 59.675 1.54816 72.6 3.2 3.1 5.8
51 2 8 -2 29.914 59.828 1.54457 100.6 4.4 4.2 5.8
52 1 1 -4 30.029 60.059 1.53919 31.7 1.4 1.3 5.8
53 2 2 -4 30.261 60.522 1.52851 68.5 3.0 2.9 5.8
54 3 2 1 30.542 61.084 1.51579 114.9 5.1 4.8 5.8
55 4 0 -2 31.11 62.22 1.49081 62.6 2.8 2.6 5.8
56 1 10 -1 31.397 62.794 1.47857 90.9 4.0 3.8 5.9
57 1 4 3 31.488 62.976 1.47474 124.3 5.5 5.2 5.9
58 4 2 -2 31.752 63.503 1.46375 48.9 2.2 2.0 5.9
59 3 7 -2 31.948 63.896 1.4557 41.6 1.8 1.7 5.9
60 3 4 1 32.464 64.929 1.43502 99.0 4.4 4.1 5.9
61 0 0 4 32.726 65.452 1.4248 70.5 3.1 2.9 5.9
62 1 8 -3 32.937 65.873 1.41671 25.5 1.1 1.1 5.9
63 1 10 1 33.439 66.878 1.39784 132.3 5.8 5.5 5.9
64 2 6 2 33.707 67.414 1.38803 123.6 5.4 5.1 5.9
65 3 8 -1 33.891 67.782 1.38139 30.0 1.3 1.2 5.9
66 4 0 0 34.628 69.255 1.35555 78.5 3.5 3.3 5.9
67 0 4 4 35.191 70.382 1.33658 35.9 1.6 1.5 5.9
68 4 2 0 35.236 70.471 1.33511 54.5 2.4 2.3 5.9
69 2 6 -4 35.285 70.569 1.3335 46.8 2.1 1.9 5.9
70 3 6 1 35.544 71.088 1.32503 26.2 1.2 1.1 5.9
71 4 6 -2 36.669 73.337 1.28985 59.1 2.6 2.4 6.0
72 4 0 -4 36.701 73.401 1.28888 31.0 1.4 1.3 6.0
73 0 12 0 36.791 73.582 1.28617 23.0 1.0 0.9 6.0
74 3 8 -3 36.889 73.778 1.28323 38.7 1.7 1.6 6.0
75 2 8 2 37.921 75.843 1.25335 53.5 2.4 2.2 6.0
76 1 12 -1 38.116 76.231 1.24792 27.7 1.2 1.1 6.0
77 0 6 4 38.171 76.343 1.24638 50.5 2.2 2.1 6.0
78 1 10 -3 38.369 76.737 1.24095 62.9 2.8 2.6 6.0
79 1 8 3 38.785 77.57 1.2297 31.3 1.4 1.3 6.0
80 3 10 -1 39.267 78.533 1.217 58.9 2.6 2.4 6.0
81 2 8 -4 39.431 78.861 1.21277 28.4 1.3 1.2 6.0
82 1 2 -5 39.593 79.187 1.2086 92.7 4.1 3.8 6.0
83 4 6 0 39.965 79.929 1.19923 44.7 2.0 1.8 6.0
84 4 8 -2 40.766 81.532 1.17965 53.8 2.4 2.2 6.1
85 0 12 2 41.077 82.154 1.17229 42.6 1.9 1.7 6.1
86 3 4 -5 41.339 82.678 1.16618 81.0 3.6 3.3 6.1
87 5 2 -3 41.382 82.763 1.1652 31.4 1.4 1.3 6.1
88 2 12 0 41.519 83.039 1.16203 36.8 1.6 1.5 6.1
89 4 6 -4 41.948 83.896 1.15233 71.3 3.1 2.9 6.1
90 2 12 -2 42.013 84.027 1.15087 51.3 2.3 2.1 6.1
91 3 10 -3 42.13 84.259 1.14828 76.7 3.4 3.1 6.1
92 0 8 4 42.228 84.455 1.14612 83.5 3.7 3.3 6.1
93 5 4 -3 43.102 86.205 1.12729 60.2 2.7 2.4 6.1
94 4 8 0 43.986 87.972 1.10914 111.1 4.9 4.4 6.2
95 3 10 1 44.848 89.697 1.09223 42.8 1.9 1.7 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)
|