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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KROHNKITE
1
Na(2)Cu[SO(4)](2).2H(2)O
Monoclinic P 2(1)/c Z = 2
R =0.08
29 .11 .1989
Ref.Str.:
B.Rao (1961)
* Acta Cryst., 14, 738-743
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.8 alpha = 90.0
b = 12.67 beta = 108.6
c = 5.52 gamma = 90.0
Unit cell volume (cub. angs.) = 384.46
Molar volume ( cub.cm/mol.) = 115.79
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Cu = 1.00
2 0.571 0.125 0.205 0.0 Na = 1.00
3 0.239 0.117 0.547 0.0 S = 1.00
4 0.007 0.173 0.491 0.0 O = 1.00
5 0.282 0.056 0.786 0.0 O = 1.00
6 0.233 0.042 0.336 0.0 O = 1.00
7 0.441 0.193 0.571 0.0 O = 1.00
8 0.828 0.134 0.951 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.571 0.125 0.205
3 3 0.239 0.117 0.547
4 4 0.007 0.173 0.491
5 5 0.282 0.056 0.786
6 6 0.233 0.042 0.336
7 7 0.441 0.193 0.571
8 8 0.828 0.134 0.951
9 1 0.0 0.5 0.5
10 2 0.429 0.625 0.295
11 3 0.761 0.617 0.953
12 4 0.993 0.673 0.009
13 5 0.718 0.556 0.714
14 6 0.767 0.542 0.164
15 7 0.559 0.693 0.929
16 8 0.172 0.634 0.549
17 2 0.571 0.375 0.705
18 3 0.239 0.383 0.047
19 4 0.007 0.327 0.991
20 5 0.282 0.444 0.286
21 6 0.233 0.458 0.836
22 7 0.441 0.307 0.071
23 8 0.828 0.366 0.451
24 2 0.429 0.875 0.795
25 3 0.761 0.883 0.453
26 4 0.993 0.827 0.509
27 5 0.718 0.944 0.214
28 6 0.767 0.958 0.664
29 7 0.559 0.807 0.429
30 8 0.172 0.866 0.049
X-ray density (g/cm cub.) = 2.88
MU (1/cm) = 106.205 Mass attenuation coefficient (cm**2/g) = 36.862
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 2.808 6
2.4097 5
1.9876 6
1.9439 8
2.4097 5
1.9876 6
1.9439 8
2 Na 2.808 7
2.5904 4
2.5397 5
2.5251 6
2.5227 7
2.3524 8
2.4652 7
2.4416 5
3 S 1.98 4
1.4643 4
1.4799 5
1.495 6
1.4894 7
4 O 3.264 6
2.3951 5
2.4332 6
2.4262 7
3.0743 8
2.8693 8
2.6382 8
5 O 3.264 9
2.3951 4
3.1432 6
2.415 6
2.4434 7
3.1615 8
3.2047 8
3.1905 5
3.1039 6
2.9834 8
6 O 3.264 8
2.4332 4
2.415 5
3.1432 5
2.4083 7
2.865 8
3.1039 5
3.229 6
2.6926 8
7 O 3.264 6
2.4262 4
2.4434 5
2.4083 6
2.6445 8
3.1151 7
3.1151 7
8 O 3.264 9
2.8693 4
3.0743 4
3.2047 5
3.1615 5
2.865 6
2.6445 7
2.6382 4
2.9834 5
2.6926 6
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 6.984 13.968 0.079 132.32 2 64.0 734.2
2 1 0 0 8.055 16.11 0.091 98.91 2 32.7 143.0
3 1 1 0 8.786 17.572 0.099 82.79 4 36.1 291.9
4 0 1 1 9.166 18.332 0.103 75.89 4 5.4 6.1
5 1 1 -1 10.28 20.56 0.116 59.89 4 20.0 64.6
6 1 2 0 10.692 21.384 0.12 55.2 4 51.4 394.1
7 0 2 1 11.008 22.017 0.124 51.95 4 0.2 0.0
8 1 2 -1 11.959 23.918 0.135 43.7 4 63.7 480.4
9 1 3 0 13.297 26.594 0.149 34.96 4 53.2 268.0
10 0 3 1 13.556 27.112 0.152 33.56 4 90.4 742.6
11 1 1 1 13.956 27.913 0.157 31.55 4 60.9 316.2
12 0 4 0 14.074 28.149 0.158 30.99 2 51.0 109.2
13 1 3 -1 14.349 28.698 0.161 29.74 4 72.8 425.9
14 1 2 1 15.258 30.517 0.171 26.07 4 103.9 761.6
15 2 1 -1 16.174 32.348 0.181 23.0 4 103.8 670.1
16 2 0 0 16.275 32.55 0.182 22.69 2 4.8 0.7
17 1 4 0 16.3 32.6 0.182 22.61 4 53.6 176.1
18 1 0 -2 16.432 32.865 0.184 22.22 2 104.6 329.2
19 0 4 1 16.516 33.032 0.185 21.98 4 2.6 0.4
20 2 1 0 16.665 33.329 0.186 21.55 4 6.2 2.2
21 1 1 -2 16.819 33.637 0.188 21.13 4 51.9 154.3
22 0 0 2 17.126 34.251 0.191 20.31 2 81.7 183.7
23 1 4 -1 17.184 34.369 0.192 20.16 4 2.3 0.3
24 1 3 1 17.23 34.46 0.192 20.05 4 31.7 54.6
25 2 2 -1 17.325 34.65 0.193 19.81 4 49.6 132.1
26 0 1 2 17.498 34.997 0.195 19.38 4 26.0 35.6
27 2 2 0 17.788 35.576 0.198 18.7 4 17.2 15.0
28 1 2 -2 17.933 35.867 0.2 18.37 4 17.2 14.7
29 0 2 2 18.577 37.155 0.207 17.0 4 0.7 0.0
30 2 3 -1 19.108 38.217 0.212 15.97 4 46.5 93.4
31 2 3 0 19.534 39.069 0.217 15.21 4 15.3 9.6
32 1 5 0 19.556 39.111 0.217 15.17 4 43.4 77.3
33 2 0 -2 19.607 39.215 0.218 15.09 2 56.9 66.1
34 1 3 -2 19.669 39.338 0.218 14.98 4 8.2 2.7
35 1 4 1 19.698 39.396 0.219 14.93 4 4.7 0.9
36 0 5 1 19.74 39.481 0.219 14.86 4 29.0 33.8
37 2 1 -2 19.94 39.88 0.221 14.53 4 41.2 66.6
38 0 3 2 20.266 40.532 0.225 14.02 4 4.0 0.6
39 1 5 -1 20.317 40.633 0.225 13.94 4 75.1 212.9
40 2 2 -2 20.911 41.822 0.232 13.07 4 52.0 95.7
41 2 1 1 21.154 42.309 0.234 12.74 4 31.3 33.8
42 1 0 2 21.361 42.721 0.236 12.46 2 84.7 121.1
43 2 4 -1 21.392 42.783 0.237 12.42 4 21.9 16.1
44 0 6 0 21.394 42.787 0.237 12.42 2 59.2 59.0
45 1 1 2 21.671 43.342 0.24 12.06 4 12.2 4.8
46 2 4 0 21.78 43.561 0.241 11.93 4 58.7 111.4
47 1 4 -2 21.903 43.807 0.242 11.78 4 32.2 33.0
48 2 2 1 22.082 44.164 0.244 11.57 4 24.2 18.3
49 0 4 2 22.452 44.903 0.248 11.14 4 9.0 2.4
50 2 3 -2 22.453 44.907 0.248 11.14 4 16.5 8.2
51 1 5 1 22.535 45.07 0.249 11.05 4 29.5 26.0
52 1 2 2 22.581 45.163 0.249 11.0 4 67.2 134.6
53 1 6 0 23.002 46.004 0.254 10.55 4 57.1 93.2
54 0 6 1 23.164 46.328 0.255 10.38 4 19.0 10.1
55 2 3 1 23.563 47.126 0.259 9.99 4 78.0 164.4
56 1 6 -1 23.673 47.345 0.261 9.88 4 2.8 0.2
57 3 1 -1 23.781 47.563 0.262 9.78 4 20.6 11.2
58 1 3 2 24.038 48.077 0.264 9.54 4 1.0 0.0
59 2 5 -1 24.067 48.133 0.265 9.52 4 21.1 11.5
60 2 5 0 24.422 48.844 0.268 9.21 4 7.7 1.5
61 2 4 -2 24.483 48.966 0.269 9.16 4 74.2 136.3
62 1 5 -2 24.535 49.069 0.27 9.11 4 56.6 79.0
63 3 2 -1 24.631 49.262 0.271 9.03 4 25.8 16.2
64 3 0 0 24.858 49.717 0.273 8.84 2 24.8 7.3
65 1 1 -3 25.026 50.051 0.275 8.71 4 60.0 84.8
66 0 5 2 25.038 50.076 0.275 8.7 4 37.8 33.7
67 3 1 0 25.135 50.27 0.276 8.62 4 37.1 32.1
68 3 0 -2 25.435 50.87 0.279 8.39 2 29.5 9.9
69 2 4 1 25.525 51.05 0.28 8.33 4 1.4 0.0
70 1 6 1 25.661 51.323 0.281 8.23 4 81.2 146.9
71 3 1 -2 25.707 51.414 0.282 8.19 4 20.4 9.2
72 1 2 -3 25.845 51.689 0.283 8.09 4 43.8 42.0
73 3 2 0 25.951 51.903 0.284 8.02 4 42.6 39.5
74 1 4 2 25.974 51.947 0.284 8.0 4 35.3 27.0
75 3 3 -1 26.001 52.001 0.285 7.98 4 82.8 148.1
76 2 1 -3 26.448 52.896 0.289 7.68 4 24.5 12.5
77 0 1 3 26.479 52.957 0.289 7.66 4 13.3 3.7
78 3 2 -2 26.511 53.022 0.29 7.64 4 39.1 31.6
79 1 7 0 26.618 53.237 0.291 7.57 4 12.4 3.2
80 0 7 1 26.764 53.528 0.292 7.47 4 51.9 54.6
81 2 5 -2 26.922 53.844 0.294 7.37 4 6.5 0.8
82 2 6 -1 27.06 54.12 0.295 7.29 4 51.9 53.1
83 1 3 -3 27.17 54.341 0.296 7.22 4 55.0 59.2
84 1 7 -1 27.223 54.445 0.297 7.19 4 32.7 20.8
85 2 2 -3 27.237 54.473 0.297 7.18 4 33.9 22.3
86 0 2 3 27.267 54.533 0.297 7.16 4 60.5 70.9
87 3 3 0 27.273 54.547 0.297 7.16 4 78.8 120.3
88 2 6 0 27.387 54.774 0.299 7.09 4 80.8 125.3
89 1 6 -2 27.491 54.982 0.3 7.03 4 55.5 58.5
90 3 3 -2 27.815 55.629 0.303 6.85 4 1.5 0.0
91 2 0 2 27.826 55.653 0.303 6.84 2 20.3 3.8
92 3 4 -1 27.837 55.674 0.303 6.84 4 43.2 34.5
93 2 5 1 27.899 55.798 0.304 6.8 4 4.4 0.4
94 0 6 2 27.956 55.912 0.304 6.77 4 65.9 79.6
95 2 1 2 28.082 56.164 0.306 6.7 4 12.1 2.7
96 1 5 2 28.321 56.643 0.308 6.57 4 18.8 6.3
97 2 3 -3 28.518 57.035 0.31 6.47 4 44.7 34.9
98 0 3 3 28.547 57.093 0.31 6.46 4 87.1 132.6
99 2 2 2 28.84 57.681 0.313 6.31 4 35.5 21.5
100 1 4 -3 28.956 57.912 0.314 6.25 4 21.4 7.8
101 1 7 1 29.037 58.073 0.315 6.21 4 29.9 15.0
102 3 4 0 29.055 58.11 0.315 6.2 4 62.5 65.6
103 0 8 0 29.102 58.204 0.316 6.18 2 66.2 36.6
104 3 1 1 29.439 58.879 0.319 6.02 4 47.4 36.7
105 3 4 -2 29.575 59.149 0.32 5.96 4 91.0 133.5
106 2 6 -2 29.713 59.425 0.322 5.9 4 55.1 48.5
107 2 3 2 30.077 60.154 0.325 5.74 4 4.6 0.3
108 3 5 -1 30.087 60.174 0.325 5.74 4 36.7 20.9
109 3 2 1 30.176 60.352 0.326 5.7 4 16.0 3.9
110 2 4 -3 30.252 60.503 0.327 5.67 4 5.4 0.5
111 0 4 3 30.28 60.559 0.327 5.66 4 21.7 7.2
112 2 7 -1 30.33 60.66 0.328 5.63 4 62.3 59.2
113 1 8 0 30.408 60.815 0.329 5.6 4 29.6 13.3
114 3 1 -3 30.465 60.93 0.329 5.58 4 42.2 26.9
115 1 1 3 30.521 61.042 0.33 5.56 4 50.6 38.6
116 0 8 1 30.541 61.083 0.33 5.55 4 10.8 1.8
117 2 6 1 30.631 61.262 0.331 5.51 4 18.3 5.0
118 2 7 0 30.634 61.269 0.331 5.51 4 21.7 7.0
119 1 7 -2 30.731 61.463 0.332 5.47 4 39.6 23.2
120 1 8 -1 30.964 61.927 0.334 5.38 4 2.9 0.1
121 1 6 2 31.03 62.06 0.335 5.36 4 47.3 32.4
122 1 5 -3 31.155 62.31 0.336 5.31 4 26.8 10.4
123 0 7 2 31.166 62.331 0.336 5.3 4 33.5 16.1
124 3 2 -3 31.187 62.374 0.336 5.3 4 4.5 0.3
125 1 2 3 31.242 62.484 0.337 5.28 4 4.1 0.2
126 3 5 0 31.25 62.499 0.337 5.27 4 4.4 0.3
127 3 3 1 31.38 62.76 0.338 5.23 4 46.4 30.5
128 3 5 -2 31.748 63.495 0.342 5.09 4 12.6 2.2
129 2 4 2 31.759 63.517 0.342 5.09 4 111.3 170.6
130 3 3 -3 32.37 64.739 0.348 4.88 4 26.8 9.5
131 4 1 -1 32.386 64.773 0.348 4.88 4 3.8 0.2
132 2 5 -3 32.398 64.796 0.348 4.87 4 32.6 14.0
133 1 3 3 32.424 64.847 0.348 4.87 4 25.1 8.3
134 0 5 3 32.425 64.85 0.348 4.86 4 60.4 48.0
135 1 8 1 32.647 65.295 0.35 4.79 4 3.8 0.2
136 3 6 -1 32.707 65.414 0.351 4.77 4 22.5 6.5
137 2 7 -2 32.817 65.634 0.352 4.74 4 20.2 5.2
138 4 0 -2 32.934 65.869 0.353 4.7 2 56.6 20.4
139 3 4 1 33.024 66.048 0.354 4.68 4 7.7 0.7
140 4 2 -1 33.085 66.169 0.354 4.66 4 50.7 32.4
141 4 1 -2 33.166 66.332 0.355 4.63 4 28.2 10.0
142 2 7 1 33.687 67.375 0.36 4.48 4 42.6 22.1
143 1 6 -3 33.729 67.457 0.36 4.47 4 23.8 6.9
144 3 6 0 33.819 67.639 0.361 4.45 4 42.1 21.4
145 2 5 2 33.852 67.703 0.362 4.44 4 37.5 16.9
146 4 2 -2 33.856 67.712 0.362 4.44 4 31.6 12.0
147 2 8 -1 33.861 67.722 0.362 4.44 4 0.6 0.0
148 3 4 -3 33.988 67.976 0.363 4.4 4 7.7 0.7
149 1 4 3 34.041 68.081 0.363 4.39 4 13.1 2.0
150 1 7 2 34.067 68.134 0.364 4.38 4 40.3 19.2
151 1 0 -4 34.07 68.141 0.364 4.38 2 124.5 91.8
152 4 0 0 34.091 68.181 0.364 4.37 2 97.5 56.3
153 2 8 0 34.148 68.296 0.364 4.36 4 14.7 2.5
154 4 3 -1 34.232 68.465 0.365 4.34 4 44.9 23.7
155 1 8 -2 34.239 68.479 0.365 4.34 4 85.1 85.0
156 3 6 -2 34.298 68.595 0.366 4.32 4 58.5 40.0
157 1 1 -4 34.298 68.596 0.366 4.32 4 6.6 0.5
158 4 1 0 34.318 68.637 0.366 4.31 4 11.2 1.5
159 1 9 0 34.39 68.779 0.367 4.3 4 3.8 0.2
160 2 0 -4 34.456 68.912 0.367 4.28 2 27.0 4.2
161 0 9 1 34.515 69.03 0.368 4.26 4 31.2 11.2
162 0 8 2 34.65 69.3 0.369 4.23 4 50.4 29.0
163 2 1 -4 34.682 69.365 0.369 4.22 4 30.5 10.6
164 1 9 -1 34.911 69.823 0.371 4.17 4 35.2 14.0
165 2 6 -3 34.923 69.847 0.372 4.16 4 66.9 50.4
166 0 6 3 34.949 69.899 0.372 4.16 4 50.2 28.3
167 1 2 -4 34.977 69.955 0.372 4.15 4 42.4 20.2
168 4 3 -2 34.992 69.983 0.372 4.15 4 19.4 4.2
169 4 2 0 34.997 69.995 0.372 4.15 4 51.0 29.2
170 3 5 1 35.079 70.157 0.373 4.13 4 38.0 16.1
171 2 2 -4 35.358 70.717 0.376 4.06 4 36.5 14.7
172 3 7 -1 35.67 71.34 0.379 3.99 4 5.8 0.4
173 4 4 -1 35.81 71.619 0.38 3.96 4 3.5 0.1
174 3 0 2 35.813 71.626 0.38 3.96 2 37.4 7.5
175 3 5 -3 36.017 72.034 0.382 3.92 4 14.0 2.1
176 3 1 2 36.036 72.072 0.382 3.91 4 4.5 0.2
177 1 5 3 36.068 72.136 0.382 3.9 4 13.0 1.8
178 0 0 4 36.081 72.163 0.382 3.9 2 75.1 29.8
179 1 3 -4 36.097 72.194 0.382 3.9 4 9.8 1.0
180 4 3 0 36.117 72.233 0.383 3.89 4 25.7 7.0
181 2 8 -2 36.221 72.441 0.384 3.87 4 10.4 1.1
182 0 1 4 36.304 72.607 0.384 3.86 4 12.3 1.6
183 2 6 2 36.329 72.657 0.385 3.85 4 57.2 34.2
184 2 3 -4 36.473 72.946 0.386 3.82 4 49.5 25.4
185 1 9 1 36.503 73.005 0.386 3.82 4 55.3 31.6
186 4 4 -2 36.555 73.109 0.387 3.81 4 2.4 0.1
187 4 1 -3 36.573 73.145 0.387 3.8 4 22.3 5.1
188 2 1 3 36.649 73.298 0.387 3.79 4 36.5 13.7
189 1 7 -3 36.652 73.305 0.387 3.79 4 41.8 17.9
190 3 2 2 36.701 73.403 0.388 3.78 4 25.7 6.8
191 3 7 0 36.74 73.48 0.388 3.77 4 37.6 14.4
192 0 2 4 36.967 73.934 0.39 3.73 4 32.8 10.9
193 2 8 1 37.054 74.108 0.391 3.71 4 13.6 1.9
194 3 7 -2 37.202 74.404 0.392 3.68 4 29.9 8.9
195 3 0 -4 37.205 74.411 0.393 3.68 2 29.4 4.3
196 4 2 -3 37.234 74.468 0.393 3.68 4 1.7 0.0
197 2 2 3 37.31 74.62 0.393 3.66 4 7.6 0.6
198 1 8 2 37.419 74.837 0.394 3.64 4 31.5 9.8
199 3 1 -4 37.425 74.85 0.394 3.64 4 17.3 2.9
200 0 10 0 37.442 74.884 0.395 3.64 2 33.4 5.5
201 3 6 1 37.521 75.041 0.395 3.63 4 36.6 13.2
202 1 4 -4 37.641 75.282 0.396 3.6 4 3.3 0.1
203 2 9 -1 37.659 75.319 0.397 3.6 4 82.4 66.2
204 4 4 0 37.661 75.321 0.397 3.6 4 17.8 3.1
205 4 5 -1 37.797 75.594 0.398 3.58 4 45.3 19.9
206 3 3 2 37.8 75.601 0.398 3.58 4 1.5 0.0
207 2 7 -3 37.808 75.615 0.398 3.58 4 26.0 6.6
208 0 7 3 37.833 75.666 0.398 3.57 4 24.2 5.7
209 2 9 0 37.934 75.868 0.399 3.55 4 13.9 1.8
210 2 4 -4 38.012 76.023 0.4 3.54 4 44.3 18.8
211 1 9 -2 38.022 76.044 0.4 3.54 4 1.5 0.0
212 0 3 4 38.063 76.126 0.4 3.53 4 13.7 1.8
213 3 2 -4 38.081 76.162 0.4 3.53 4 9.2 0.8
214 4 3 -3 38.328 76.655 0.403 3.49 4 70.9 47.5
215 2 3 3 38.403 76.806 0.403 3.48 4 49.0 22.6
216 0 9 2 38.416 76.832 0.403 3.48 4 8.6 0.7
217 3 6 -3 38.435 76.871 0.404 3.47 4 36.7 12.6
218 1 6 3 38.486 76.971 0.404 3.47 4 24.1 5.4
219 4 5 -2 38.527 77.055 0.404 3.46 4 25.0 5.9
220 1 10 0 38.601 77.202 0.405 3.45 4 23.7 5.3
221 0 10 1 38.721 77.442 0.406 3.43 4 20.7 4.0
222 4 1 1 38.774 77.547 0.407 3.42 4 3.5 0.1
223 3 8 -1 38.966 77.932 0.408 3.39 4 1.3 0.0
224 1 10 -1 39.101 78.201 0.409 3.38 4 15.9 2.3
225 3 3 -4 39.167 78.334 0.41 3.37 4 25.7 6.0
226 2 7 2 39.173 78.347 0.41 3.36 4 35.0 11.1
227 3 4 2 39.321 78.642 0.411 3.34 4 5.6 0.3
228 4 2 1 39.423 78.845 0.412 3.33 4 20.1 3.6
229 0 4 4 39.581 79.162 0.414 3.31 4 4.2 0.2
230 1 5 -4 39.596 79.192 0.414 3.31 4 5.6 0.3
231 4 5 0 39.615 79.23 0.414 3.3 4 15.4 2.1
232 4 4 -3 39.842 79.685 0.416 3.27 4 10.9 1.0
233 2 4 3 39.917 79.833 0.417 3.27 4 6.4 0.4
234 1 8 -3 39.92 79.84 0.417 3.26 4 16.2 2.3
235 2 9 -2 39.931 79.862 0.417 3.26 4 16.4 2.4
236 2 5 -4 39.961 79.921 0.417 3.26 4 9.3 0.8
237 3 8 0 40.005 80.011 0.417 3.25 4 6.1 0.3
238 4 6 -1 40.179 80.358 0.419 3.23 4 25.0 5.5
239 3 7 1 40.338 80.676 0.42 3.21 4 32.4 9.1
240 1 0 4 40.346 80.691 0.42 3.21 2 28.7 3.6
241 3 8 -2 40.455 80.911 0.421 3.2 4 19.0 3.1
242 4 3 1 40.498 80.996 0.422 3.19 4 90.7 71.1
243 1 1 4 40.56 81.12 0.422 3.19 4 0.6 0.0
244 1 10 1 40.633 81.267 0.423 3.18 4 62.5 33.6
245 3 4 -4 40.673 81.346 0.423 3.17 4 48.0 19.8
246 2 9 1 40.74 81.48 0.424 3.17 4 69.8 41.8
247 4 6 -2 40.898 81.795 0.425 3.15 4 37.5 12.0
248 2 8 -3 41.047 82.094 0.426 3.13 4 7.4 0.5
249 0 8 3 41.072 82.143 0.426 3.13 4 13.3 1.5
250 1 9 2 41.095 82.19 0.427 3.13 4 1.9 0.0
251 1 2 4 41.202 82.404 0.428 3.12 4 11.6 1.1
252 3 7 -3 41.235 82.47 0.428 3.11 4 64.4 34.9
253 3 5 2 41.253 82.507 0.428 3.11 4 10.9 1.0
254 1 7 3 41.284 82.568 0.428 3.11 4 45.1 17.1
255 0 5 4 41.51 83.021 0.43 3.09 4 25.0 5.2
256 2 10 -1 41.756 83.513 0.432 3.06 4 23.6 4.6
257 4 5 -3 41.769 83.539 0.432 3.06 4 63.6 33.5
258 2 5 3 41.843 83.686 0.433 3.05 4 1.5 0.0
259 5 0 -2 41.899 83.798 0.433 3.05 2 57.1 13.5
260 1 6 -4 41.952 83.903 0.434 3.04 4 39.5 12.8
261 4 6 0 41.971 83.941 0.434 3.04 4 31.4 8.1
262 4 4 1 41.994 83.987 0.434 3.04 4 6.9 0.4
263 2 10 0 42.024 84.048 0.435 3.04 4 48.1 19.0
264 1 10 -2 42.109 84.219 0.435 3.03 4 45.8 17.2
265 5 1 -2 42.112 84.224 0.435 3.03 4 29.9 7.3
266 4 0 -4 42.155 84.311 0.436 3.02 2 7.8 0.2
267 5 1 -1 42.156 84.313 0.436 3.02 4 4.9 0.2
268 1 3 4 42.268 84.536 0.437 3.01 4 21.8 3.9
269 2 6 -4 42.312 84.624 0.437 3.01 4 49.3 19.8
270 4 1 -4 42.368 84.736 0.437 3.01 4 14.9 1.8
271 2 8 2 42.386 84.773 0.438 3.0 4 49.7 20.0
272 0 10 2 42.494 84.988 0.438 2.99 4 60.9 30.1
273 3 5 -4 42.593 85.185 0.439 2.99 4 15.3 1.9
274 3 9 -1 42.608 85.216 0.439 2.99 4 36.4 10.7
275 5 2 -2 42.75 85.5 0.441 2.97 4 18.2 2.7
276 5 2 -1 42.794 85.588 0.441 2.97 4 49.1 19.4
277 4 7 -1 42.953 85.906 0.442 2.96 4 31.6 8.0
278 4 2 -4 43.005 86.011 0.443 2.95 4 38.5 11.9
279 1 11 0 43.1 86.2 0.444 2.95 4 20.6 3.4
280 0 11 1 43.217 86.435 0.444 2.94 4 14.5 1.7
281 3 8 1 43.534 87.068 0.447 2.92 4 9.5 0.7
282 1 9 -3 43.546 87.092 0.447 2.91 4 25.7 5.2
283 1 11 -1 43.589 87.178 0.448 2.91 4 34.5 9.4
284 3 6 2 43.593 87.186 0.448 2.91 4 37.5 11.0
285 3 9 0 43.63 87.26 0.448 2.91 4 39.7 12.4
286 4 7 -2 43.664 87.329 0.448 2.91 4 34.4 9.3
287 1 4 4 43.754 87.508 0.449 2.9 4 73.6 42.5
288 5 3 -2 43.811 87.621 0.449 2.9 4 15.8 2.0
289 0 6 4 43.848 87.697 0.45 2.89 4 37.1 10.8
290 5 3 -1 43.855 87.71 0.45 2.89 4 66.3 34.4
291 4 5 1 43.905 87.81 0.45 2.89 4 60.7 28.8
292 2 10 -2 43.981 87.962 0.451 2.89 4 8.1 0.5
293 4 3 -4 44.066 88.131 0.451 2.88 4 28.1 6.1
294 3 9 -2 44.074 88.149 0.452 2.88 4 8.5 0.6
295 4 6 -3 44.106 88.211 0.452 2.88 4 24.5 4.7
296 2 6 3 44.179 88.357 0.452 2.87 4 7.1 0.4
297 3 8 -3 44.422 88.845 0.454 2.86 4 17.4 2.4
298 1 8 3 44.471 88.942 0.455 2.86 4 9.0 0.6
299 5 0 0 44.478 88.955 0.455 2.86 2 72.7 20.4
300 5 1 -3 44.557 89.113 0.455 2.85 4 18.0 2.5
301 2 1 -5 44.574 89.149 0.456 2.85 4 43.3 14.5
302 3 1 3 44.654 89.308 0.456 2.85 4 7.7 0.5
303 2 9 -3 44.66 89.319 0.456 2.85 4 49.5 18.9
304 0 9 3 44.684 89.368 0.456 2.84 4 15.3 1.8
305 5 1 0 44.689 89.379 0.456 2.84 4 30.4 7.1
306 1 7 -4 44.71 89.421 0.457 2.84 4 12.8 1.3
307 4 7 0 44.729 89.458 0.457 2.84 4 15.7 1.9
308 2 10 1 44.779 89.559 0.457 2.84 4 5.8 0.3
309 3 6 -4 44.925 89.85 0.458 2.83 4 57.7 25.5
310 1 1 -5 44.97 89.939 0.459 2.83 4 19.7 3.0
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 6.984 13.968 6.335 734.2 96.4 97.6 5.6
2 1 0 0 8.055 16.11 5.49706 143.0 18.8 19.0 5.6
3 1 1 0 8.786 17.572 5.04288 291.9 38.3 38.7 5.6
4 1 1 -1 10.28 20.56 4.31625 64.6 8.5 8.6 5.6
5 1 2 0 10.692 21.384 4.15188 394.1 51.7 52.1 5.6
6 1 2 -1 11.959 23.918 3.71737 480.4 63.1 63.4 5.6
7 1 3 0 13.297 26.594 3.34904 268.0 35.2 35.3 5.6
8 0 3 1 13.556 27.112 3.2862 742.6 97.5 97.8 5.6
9 1 1 1 13.956 27.913 3.19373 316.2 41.5 41.6 5.6
10 0 4 0 14.074 28.149 3.1675 109.2 14.3 14.4 5.6
11 1 3 -1 14.349 28.698 3.10817 425.9 55.9 56.0 5.6
12 1 2 1 15.258 30.517 2.92693 761.6 100.0 100.0 5.6
13 2 1 -1 16.174 32.348 2.76527 670.1 88.0 87.8 5.6
14 1 4 0 16.3 32.6 2.74448 176.1 23.1 23.1 5.6
15 1 0 -2 16.432 32.865 2.72294 329.2 43.2 43.1 5.6
16 1 1 -2 16.819 33.637 2.66215 154.3 20.3 20.2 5.7
17 0 0 2 17.126 34.251 2.61584 183.7 24.1 24.0 5.7
18 1 3 1 17.23 34.46 2.60047 54.6 7.2 7.1 5.7
19 2 2 -1 17.325 34.65 2.58662 132.1 17.3 17.3 5.7
20 0 1 2 17.498 34.997 2.56181 35.6 4.7 4.7 5.7
21 2 2 0 17.788 35.576 2.52144 15.0 2.0 2.0 5.7
22 1 2 -2 17.933 35.867 2.50164 14.7 1.9 1.9 5.7
23 2 3 -1 19.108 38.217 2.35304 93.4 12.3 12.2 5.7
24 1 5 0 19.556 39.111 2.30126 86.9 11.4 11.3 5.7
25 2 0 -2 19.607 39.215 2.29543 66.1 8.7 8.6 5.7
26 0 5 1 19.74 39.481 2.28057 33.8 4.4 4.4 5.7
27 2 1 -2 19.94 39.88 2.25866 66.6 8.7 8.7 5.7
28 1 5 -1 20.317 40.633 2.21849 212.9 28.0 27.7 5.7
29 2 2 -2 20.911 41.822 2.15813 95.7 12.6 12.4 5.7
30 2 1 1 21.154 42.309 2.13443 33.8 4.4 4.4 5.7
31 1 0 2 21.361 42.721 2.11478 121.1 15.9 15.7 5.7
32 0 6 0 21.394 42.787 2.11167 75.1 9.9 9.7 5.7
33 2 4 0 21.78 43.561 2.07594 111.4 14.6 14.4 5.7
34 1 4 -2 21.903 43.807 2.06485 33.0 4.3 4.3 5.7
35 2 2 1 22.082 44.164 2.04898 18.3 2.4 2.4 5.7
36 2 3 -2 22.453 44.907 2.01679 10.6 1.4 1.4 5.7
37 1 5 1 22.535 45.07 2.00989 26.0 3.4 3.4 5.7
38 1 2 2 22.581 45.163 2.00596 134.6 17.7 17.4 5.7
39 1 6 0 23.002 46.004 1.97123 93.2 12.2 12.1 5.7
40 0 6 1 23.164 46.328 1.95817 10.1 1.3 1.3 5.7
41 2 3 1 23.563 47.126 1.92687 164.4 21.6 21.2 5.7
42 3 1 -1 23.781 47.563 1.91019 11.2 1.5 1.4 5.7
43 2 5 -1 24.067 48.133 1.88888 11.5 1.5 1.5 5.7
44 2 4 -2 24.483 48.966 1.85869 136.3 17.9 17.6 5.7
45 1 5 -2 24.535 49.069 1.85501 79.0 10.4 10.2 5.7
46 3 2 -1 24.631 49.262 1.84822 16.2 2.1 2.1 5.7
47 1 1 -3 25.026 50.051 1.8209 118.5 15.6 15.3 5.7
48 3 1 0 25.135 50.27 1.81349 32.1 4.2 4.1 5.8
49 3 0 -2 25.435 50.87 1.79347 9.9 1.3 1.3 5.8
50 1 6 1 25.661 51.323 1.77873 146.9 19.3 18.9 5.8
51 3 1 -2 25.707 51.414 1.77577 9.2 1.2 1.2 5.8
52 1 2 -3 25.845 51.689 1.76697 42.0 5.5 5.4 5.8
53 3 2 0 25.951 51.903 1.7602 66.5 8.7 8.5 5.8
54 3 3 -1 26.001 52.001 1.75711 148.1 19.4 19.0 5.8
55 2 1 -3 26.448 52.896 1.72946 12.5 1.6 1.6 5.8
56 3 2 -2 26.511 53.022 1.72565 31.6 4.1 4.1 5.8
57 0 7 1 26.764 53.528 1.71052 54.6 7.2 7.0 5.8
58 2 6 -1 27.06 54.12 1.6932 53.1 7.0 6.8 5.8
59 1 3 -3 27.17 54.341 1.68686 59.2 7.8 7.6 5.8
60 2 2 -3 27.237 54.473 1.68306 43.1 5.7 5.5 5.8
61 3 3 0 27.273 54.547 1.68096 191.3 25.1 24.5 5.8
62 2 6 0 27.387 54.774 1.67452 125.3 16.5 16.0 5.8
63 1 6 -2 27.491 54.982 1.66868 58.5 7.7 7.5 5.8
64 3 4 -1 27.837 55.674 1.64957 38.3 5.0 4.9 5.8
65 0 6 2 27.956 55.912 1.6431 79.6 10.4 10.2 5.8
66 2 3 -3 28.518 57.035 1.61339 34.9 4.6 4.5 5.8
67 0 3 3 28.547 57.093 1.61188 132.6 17.4 16.9 5.8
68 2 2 2 28.84 57.681 1.59687 21.5 2.8 2.7 5.8
69 1 4 -3 28.956 57.912 1.59103 7.8 1.0 1.0 5.8
70 3 4 0 29.055 58.11 1.58608 80.6 10.6 10.3 5.8
71 0 8 0 29.102 58.204 1.58375 36.6 4.8 4.7 5.8
72 3 1 1 29.439 58.879 1.5672 36.7 4.8 4.7 5.8
73 3 4 -2 29.575 59.149 1.56067 133.5 17.5 17.0 5.8
74 2 6 -2 29.713 59.425 1.55408 48.5 6.4 6.2 5.8
75 3 5 -1 30.087 60.174 1.53653 20.9 2.7 2.7 5.8
76 2 7 -1 30.33 60.66 1.52536 59.2 7.8 7.5 5.8
77 1 8 0 30.408 60.815 1.52185 13.3 1.7 1.7 5.8
78 3 1 -3 30.465 60.93 1.51925 26.9 3.5 3.4 5.8
79 1 1 3 30.521 61.042 1.51674 40.3 5.3 5.1 5.8
80 2 7 0 30.634 61.269 1.51166 12.1 1.6 1.5 5.8
81 1 7 -2 30.731 61.463 1.50736 23.2 3.0 2.9 5.8
82 1 6 2 31.03 62.06 1.49427 32.4 4.3 4.1 5.8
83 0 7 2 31.166 62.331 1.48843 26.5 3.5 3.4 5.8
84 3 3 1 31.38 62.76 1.47928 30.5 4.0 3.9 5.9
85 2 4 2 31.759 63.517 1.46346 172.8 22.7 21.8 5.9
86 0 5 3 32.425 64.85 1.43657 80.1 10.5 10.1 5.9
87 4 0 -2 32.934 65.869 1.41679 20.4 2.7 2.6 5.9
88 4 2 -1 33.085 66.169 1.41109 32.4 4.3 4.1 5.9
89 4 1 -2 33.166 66.332 1.40802 10.0 1.3 1.3 5.9
90 2 7 1 33.687 67.375 1.38874 22.1 2.9 2.8 5.9
91 3 6 0 33.819 67.639 1.38396 21.4 2.8 2.7 5.9
92 2 5 2 33.852 67.703 1.3828 28.9 3.8 3.6 5.9
93 1 0 -4 34.07 68.141 1.37498 169.4 22.2 21.2 5.9
94 1 8 -2 34.239 68.479 1.36902 108.7 14.3 13.6 5.9
95 3 6 -2 34.298 68.595 1.36698 42.0 5.5 5.3 5.9
96 0 9 1 34.515 69.03 1.35942 11.2 1.5 1.4 5.9
97 0 8 2 34.65 69.3 1.35479 29.0 3.8 3.6 5.9
98 2 1 -4 34.682 69.365 1.35368 10.6 1.4 1.3 5.9
99 2 6 -3 34.923 69.847 1.34551 112.9 14.8 14.1 5.9
100 4 2 0 34.997 69.995 1.34303 33.5 4.4 4.2 5.9
101 3 5 1 35.079 70.157 1.34031 16.1 2.1 2.0 5.9
102 2 2 -4 35.358 70.717 1.33108 14.7 1.9 1.8 5.9
103 0 0 4 36.081 72.163 1.30792 32.6 4.3 4.1 5.9
104 2 6 2 36.329 72.657 1.30024 35.7 4.7 4.4 6.0
105 1 9 1 36.503 73.005 1.29489 57.0 7.5 7.1 6.0
106 1 7 -3 36.652 73.305 1.29034 31.6 4.1 3.9 6.0
107 3 7 0 36.74 73.48 1.28769 14.4 1.9 1.8 6.0
108 0 2 4 36.967 73.934 1.28091 10.9 1.4 1.3 6.0
109 3 7 -2 37.202 74.404 1.27398 13.2 1.7 1.6 6.0
110 1 8 2 37.419 74.837 1.26767 18.2 2.4 2.3 6.0
111 3 6 1 37.521 75.041 1.26473 13.2 1.7 1.6 6.0
112 2 9 -1 37.659 75.319 1.26075 69.2 9.1 8.6 6.0
113 4 5 -1 37.797 75.594 1.25686 26.5 3.5 3.3 6.0
114 2 4 -4 38.012 76.023 1.25082 18.9 2.5 2.3 6.0
115 4 3 -3 38.328 76.655 1.24207 47.5 6.2 5.9 6.0
116 2 3 3 38.403 76.806 1.24001 23.3 3.1 2.9 6.0
117 3 6 -3 38.435 76.871 1.23912 12.6 1.7 1.6 6.0
118 2 7 2 39.173 78.347 1.21944 17.1 2.3 2.1 6.0
119 3 7 1 40.338 80.676 1.19 12.7 1.7 1.6 6.1
120 4 3 1 40.498 80.996 1.1861 71.1 9.3 8.7 6.1
121 1 10 1 40.633 81.267 1.18283 33.6 4.4 4.1 6.1
122 3 4 -4 40.673 81.346 1.18188 19.8 2.6 2.4 6.1
123 2 9 1 40.74 81.48 1.18027 41.8 5.5 5.1 6.1
124 4 6 -2 40.898 81.795 1.17652 12.0 1.6 1.5 6.1
125 3 7 -3 41.235 82.47 1.1686 35.9 4.7 4.4 6.1
126 1 7 3 41.284 82.568 1.16746 17.1 2.2 2.1 6.1
127 4 5 -3 41.769 83.539 1.15634 38.1 5.0 4.6 6.1
128 5 0 -2 41.899 83.798 1.15343 13.5 1.8 1.6 6.1
129 1 6 -4 41.952 83.903 1.15225 20.9 2.7 2.5 6.1
130 2 10 0 42.024 84.048 1.15063 19.0 2.5 2.3 6.1
131 1 10 -2 42.109 84.219 1.14873 24.5 3.2 3.0 6.1
132 2 6 -4 42.312 84.624 1.14426 19.8 2.6 2.4 6.1
133 2 8 2 42.386 84.773 1.14263 21.9 2.9 2.6 6.1
134 0 10 2 42.494 84.988 1.14028 30.1 3.9 3.6 6.1
135 3 9 -1 42.608 85.216 1.13782 12.6 1.7 1.5 6.1
136 5 2 -1 42.794 85.588 1.13382 19.4 2.5 2.3 6.1
137 4 7 -1 42.953 85.906 1.13044 8.0 1.0 1.0 6.1
138 4 2 -4 43.005 86.011 1.12933 11.9 1.6 1.4 6.1
139 3 6 2 43.593 87.186 1.11711 20.4 2.7 2.5 6.2
140 3 9 0 43.63 87.26 1.11635 12.4 1.6 1.5 6.2
141 4 7 -2 43.664 87.329 1.11565 9.3 1.2 1.1 6.2
142 1 4 4 43.754 87.508 1.11382 42.5 5.6 5.1 6.2
143 5 3 -1 43.855 87.71 1.11178 45.2 5.9 5.4 6.2
144 4 5 1 43.905 87.81 1.11078 28.8 3.8 3.5 6.2
145 5 0 0 44.478 88.955 1.09941 20.4 2.7 2.4 6.2
146 2 1 -5 44.574 89.149 1.09752 17.0 2.2 2.0 6.2
147 2 9 -3 44.66 89.319 1.09587 27.8 3.7 3.3 6.2
148 3 6 -4 44.925 89.85 1.09077 25.5 3.4 3.1 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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