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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GUILDITE
1, f-aubertite, DN
CuFe[SO(4)](2)(OH).2H(2)O
Monoclinic P 2(1)/m Z = 2
R =0.056 NR =942
10 .1 .1994
Ref.Str.:
Che'ng Wan, Ghose S. (1978)
* Amer. Mineral., 63, 478-483
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.786 alpha = 90.0
b = 7.134 beta = 105.28
c = 7.263 gamma = 90.0
Unit cell volume (cub. angs.) = 489.13
Molar volume ( cub.cm/mol.) = 147.31
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 0.78 Fe = 1.00
2 0.3497 0.25 0.6224 1.25 Cu = 1.00
3 0.018 0.25 0.6362 0.71 S = 1.00
4 0.7056 0.25 0.8828 0.74 S = 1.00
5 0.1172 0.25 0.5163 1.15 O = 1.00
6 0.0489 0.0812 0.7612 1.27 O = 1.00
7 0.8727 0.25 0.5223 1.33 O = 1.00
8 0.7944 0.0798 0.8903 1.28 O = 1.00
9 0.5967 0.25 0.7028 1.21 O = 1.00
10 0.6436 0.25 0.0433 1.82 O = 1.00
11 0.0487 0.25 0.1148 0.77 OH = 1.00
12 0.3731 0.25 0.3548 5.12 H(2)O = 0.5 , H(2)O = 0.0
13 0.6498 0.0234 0.3773 4.1 H(2)O = 0.5 , H(2)O = 0.0
14 0.3549 0.25 0.9039 3.4 H(2)O = 0.5 , H(2)O = 0.0
15 0.035 0.25 0.229 5.12 H = 1.00
16 0.738 0.061 0.443 3.5 H = 1.00
17 0.445 0.25 0.902 3.5 H = 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 0.3497 0.25 0.6224
3 3 0.018 0.25 0.6362
4 4 0.7056 0.25 0.8828
5 5 0.1172 0.25 0.5163
6 6 0.0489 0.0812 0.7612
7 7 0.8727 0.25 0.5223
8 8 0.7944 0.0798 0.8903
9 9 0.5967 0.25 0.7028
10 10 0.6436 0.25 0.0433
11 11 0.0487 0.25 0.1148
12 12 0.3731 0.25 0.3548
13 13 0.6498 0.0234 0.3773
14 14 0.3549 0.25 0.9039
15 15 0.035 0.25 0.229
16 16 0.738 0.061 0.443
17 17 0.445 0.25 0.902
18 1 0.0 0.5 0.0
19 2 0.6503 0.75 0.3776
20 3 0.982 0.75 0.3638
21 4 0.2944 0.75 0.1172
22 5 0.8828 0.75 0.4837
23 6 0.9511 0.5812 0.2388
24 7 0.1273 0.75 0.4777
25 8 0.2056 0.5798 0.1097
26 9 0.4033 0.75 0.2972
27 10 0.3564 0.75 0.9567
28 11 0.9513 0.75 0.8852
29 12 0.6269 0.75 0.6452
30 13 0.3502 0.5234 0.6227
31 14 0.6451 0.75 0.0961
32 15 0.965 0.75 0.771
33 16 0.262 0.561 0.557
34 17 0.555 0.75 0.098
35 6 0.0489 0.4188 0.7612
36 8 0.7944 0.4202 0.8903
37 13 0.6498 0.4766 0.3773
38 16 0.738 0.439 0.443
39 6 0.9511 0.9188 0.2388
40 8 0.2056 0.9202 0.1097
41 13 0.3502 0.9766 0.6227
42 16 0.262 0.939 0.557
X-ray density (g/cm cub.) = 2.5
MU (1/cm) = 136.285 Mass attenuation coefficient (cm**2/g) = 54.476
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 2.76 6
2.0025 6
2.0401 8
1.9733 11
1.9733 11
2.0025 6
2.0401 8
2 Cu 2.976 6
2.2015 5
2.3323 9
2.0161 12
2.0317 14
1.9504 13
1.9504 13
3 S 2.148 4
1.465 5
1.4903 6
1.4444 7
1.4903 6
4 S 2.148 4
1.4858 8
1.4528 9
1.4491 10
1.4858 8
5 O 3.432 10
2.3848 6
2.4045 7
2.8147 11
3.0324 12
3.144 14
3.2497 6
2.9448 13
2.3848 6
3.2497 6
2.9448 13
6 O 3.432 10
2.3848 5
2.4201 7
2.8832 8
2.837 11
3.1394 14
3.2497 5
3.3532 7
2.7856 11
2.4084 6
2.834 8
7 O 3.432 10
2.4045 5
2.4201 6
3.207 8
3.2985 9
2.6962 13
3.3532 6
2.4201 6
3.207 8
2.6962 13
3.3532 6
8 O 3.432 10
2.8832 6
3.207 7
2.3839 9
2.3982 10
2.8613 11
2.8151 11
3.139 12
3.325 14
2.4284 8
2.834 6
9 O 3.432 10
3.2985 7
2.3839 8
2.3934 10
2.8743 12
3.0199 13
3.091 14
3.0368 13
2.3839 8
3.0199 13
3.0368 13
10 O 3.432 6
2.3982 8
2.3934 9
2.9024 13
2.7385 14
2.3982 8
2.9024 13
11 OH 3.48 10
2.8147 5
2.837 6
2.8613 8
3.1937 12
2.7856 6
2.8151 8
2.837 6
2.8613 8
2.7856 6
2.8151 8
12 H(2)O,H(2)O 3.6 10
3.0324 5
2.8743 9
3.1937 11
3.1207 13
3.2325 14
3.139 8
2.8054 13
3.1207 13
3.139 8
2.8054 13
13 H(2)O,H(2)O 3.6 10
2.6962 7
3.0199 9
2.9024 10
3.1207 12
2.9448 5
3.0368 9
2.8054 12
2.8157 14
3.2331 13
3.4389 6
14 H(2)O,H(2)O 3.6 12
3.144 5
3.1394 6
3.091 9
2.7385 10
3.2325 12
3.325 8
3.5872 10
3.5872 10
2.8157 13
3.1394 6
3.325 8
2.8157 13
15 H 1.8 1
0.8744 11
16 H 1.8 1
0.9097 13
17 H 1.8 1
0.8855 14
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 0 5.437 10.874 0.053 219.8 2 72.6 968.1
2 0 0 1 7.335 14.669 0.071 119.75 2 17.6 30.9
3 1 0 -1 7.902 15.804 0.077 102.87 2 38.4 126.5
4 1 1 0 9.042 18.084 0.088 78.05 4 3.7 1.8
5 1 0 1 10.248 20.496 0.099 60.27 2 49.4 123.0
6 0 1 1 10.308 20.616 0.1 59.55 4 100.7 1008.9
7 1 1 -1 10.723 21.447 0.104 54.87 4 69.9 448.3
8 2 0 0 10.924 21.848 0.106 52.79 2 39.9 70.2
9 2 0 -1 11.458 22.915 0.111 47.8 2 36.1 52.0
10 1 1 1 12.571 25.142 0.122 39.35 4 55.0 199.0
11 2 1 0 13.134 26.268 0.127 35.88 4 7.4 3.3
12 2 1 -1 13.586 27.172 0.131 33.4 4 42.7 101.7
13 1 0 -2 14.349 28.699 0.139 29.74 2 124.2 383.3
14 0 2 0 14.522 29.045 0.14 28.98 2 97.8 231.7
15 2 0 1 14.766 29.532 0.142 27.97 2 4.3 0.4
16 0 0 2 14.793 29.587 0.143 27.86 2 52.7 64.6
17 1 2 0 15.549 31.098 0.15 25.04 4 60.3 152.1
18 2 0 -2 15.96 31.919 0.154 23.67 2 20.4 8.3
19 1 1 -2 16.126 32.251 0.155 23.15 4 21.6 18.1
20 3 0 -1 16.215 32.429 0.156 22.87 2 23.5 10.6
21 0 2 1 16.343 32.686 0.157 22.48 4 82.8 258.0
22 2 1 1 16.502 33.004 0.159 22.02 4 52.5 101.6
23 3 0 0 16.514 33.029 0.159 21.98 2 154.3 437.7
24 0 1 2 16.526 33.053 0.159 21.95 4 54.9 110.5
25 1 2 -1 16.617 33.234 0.16 21.69 4 68.9 172.0
26 1 0 2 17.147 34.295 0.165 20.26 2 51.1 44.3
27 2 1 -2 17.59 35.179 0.169 19.16 4 56.1 100.9
28 3 1 -1 17.824 35.648 0.171 18.61 4 60.2 112.7
29 1 2 1 17.906 35.813 0.172 18.43 4 56.0 96.8
30 3 1 0 18.1 36.2 0.174 18.0 4 57.6 99.7
31 2 2 0 18.319 36.639 0.176 17.53 4 35.8 37.5
32 2 2 -1 18.657 37.314 0.179 16.84 4 38.1 40.9
33 1 1 2 18.686 37.372 0.179 16.78 4 1.2 0.0
34 3 0 -2 19.162 38.324 0.183 15.87 2 2.7 0.1
35 3 0 1 19.933 39.866 0.191 14.54 2 53.2 34.4
36 3 1 -2 20.571 41.142 0.196 13.56 4 56.7 72.9
37 1 2 -2 20.644 41.288 0.197 13.45 4 14.6 4.8
38 2 0 2 20.844 41.688 0.199 13.16 2 33.3 12.2
39 2 2 1 20.95 41.9 0.2 13.02 4 63.9 89.0
40 0 2 2 20.97 41.94 0.2 12.99 4 8.4 1.5
41 3 1 1 21.3 42.599 0.203 12.54 4 45.8 44.1
42 4 0 -1 21.51 43.02 0.205 12.27 2 37.2 14.2
43 1 0 -3 21.685 43.371 0.207 12.05 2 8.7 0.8
44 2 2 -2 21.847 43.694 0.208 11.85 4 58.8 68.5
45 3 2 -1 22.043 44.086 0.21 11.61 4 26.7 13.8
46 2 1 2 22.164 44.329 0.211 11.47 4 33.8 21.9
47 4 0 0 22.272 44.544 0.212 11.34 2 3.0 0.1
48 3 2 0 22.275 44.55 0.212 11.34 4 47.6 43.0
49 2 0 -3 22.329 44.658 0.212 11.28 2 126.3 150.5
50 0 0 3 22.52 45.039 0.214 11.06 2 57.9 31.1
51 1 2 2 22.771 45.542 0.216 10.79 4 48.1 41.7
52 4 1 -1 22.799 45.599 0.217 10.76 4 40.8 29.9
53 1 3 0 22.823 45.647 0.217 10.73 4 34.8 21.8
54 1 1 -3 22.967 45.934 0.218 10.58 4 18.0 5.8
55 0 3 1 23.404 46.808 0.222 10.14 4 34.0 19.6
56 4 0 -2 23.408 46.817 0.222 10.14 2 60.1 30.6
57 4 1 0 23.529 47.057 0.223 10.02 4 51.1 43.8
58 2 1 -3 23.583 47.166 0.224 9.97 4 57.8 55.6
59 1 3 -1 23.608 47.216 0.224 9.94 4 76.4 97.2
60 0 1 3 23.766 47.532 0.225 9.79 4 48.8 39.0
61 3 0 -3 24.358 48.716 0.231 9.26 2 75.0 43.5
62 3 2 -2 24.397 48.795 0.231 9.23 4 26.5 10.8
63 1 3 1 24.588 49.176 0.233 9.07 4 7.7 0.9
64 4 1 -2 24.62 49.24 0.233 9.04 4 19.5 5.7
65 1 0 3 24.714 49.427 0.234 8.96 2 4.9 0.2
66 2 3 0 24.909 49.818 0.235 8.8 4 17.7 4.6
67 3 2 1 25.037 50.075 0.237 8.7 4 36.5 19.4
68 2 3 -1 25.174 50.348 0.238 8.59 4 38.6 21.4
69 3 0 2 25.42 50.839 0.24 8.41 2 26.2 4.8
70 4 0 1 25.508 51.016 0.241 8.34 2 126.9 112.2
71 3 1 -3 25.536 51.072 0.241 8.32 4 16.3 3.7
72 2 2 2 25.805 51.609 0.243 8.12 4 9.2 1.1
73 1 1 3 25.879 51.759 0.244 8.07 4 46.3 29.0
74 4 2 -1 26.373 52.745 0.248 7.73 4 4.2 0.2
75 1 2 -3 26.523 53.047 0.25 7.63 4 82.1 86.1
76 3 1 2 26.563 53.126 0.25 7.6 4 54.7 38.1
77 4 1 1 26.649 53.297 0.251 7.55 4 21.4 5.8
78 1 3 -2 26.772 53.545 0.252 7.47 4 5.4 0.4
79 2 3 1 27.024 54.047 0.254 7.31 4 66.2 53.6
80 4 2 0 27.03 54.059 0.254 7.31 4 82.4 82.9
81 0 3 2 27.04 54.08 0.254 7.3 4 82.9 83.9
82 2 2 -3 27.079 54.158 0.254 7.28 4 1.0 0.0
83 5 0 -1 27.195 54.39 0.255 7.21 2 59.6 21.4
84 0 2 3 27.244 54.489 0.256 7.18 4 5.0 0.3
85 4 0 -3 27.543 55.086 0.258 7.0 2 6.0 0.2
86 2 3 -2 27.77 55.54 0.26 6.87 4 3.9 0.2
87 3 3 -1 27.934 55.869 0.262 6.78 4 35.5 14.3
88 4 2 -2 28.021 56.043 0.263 6.73 4 11.8 1.6
89 2 0 3 28.031 56.062 0.263 6.73 2 12.8 0.9
90 3 3 0 28.13 56.259 0.264 6.68 4 7.8 0.7
91 5 0 0 28.278 56.557 0.265 6.6 2 48.2 12.8
92 5 1 -1 28.288 56.576 0.265 6.59 4 42.2 19.6
93 5 0 -2 28.377 56.754 0.266 6.54 2 4.3 0.1
94 1 3 2 28.549 57.099 0.267 6.45 4 19.1 3.9
95 4 1 -3 28.627 57.254 0.268 6.42 4 13.0 1.8
96 3 2 -3 28.861 57.722 0.27 6.3 4 16.9 3.0
97 2 1 3 29.103 58.207 0.272 6.18 4 8.2 0.7
98 1 2 3 29.178 58.355 0.273 6.15 4 27.2 7.6
99 5 1 0 29.345 58.69 0.274 6.07 4 17.0 2.9
100 5 1 -2 29.441 58.883 0.275 6.02 4 27.3 7.5
101 1 0 -4 29.618 59.237 0.276 5.94 2 73.6 26.9
102 2 0 -4 29.714 59.427 0.277 5.9 2 66.5 21.8
103 3 2 2 29.81 59.62 0.278 5.86 4 40.9 16.4
104 4 2 1 29.889 59.778 0.279 5.82 4 7.7 0.6
105 3 3 -2 29.948 59.897 0.279 5.8 4 23.1 5.2
106 0 4 0 30.101 60.201 0.28 5.73 2 148.8 106.1
107 3 3 1 30.507 61.015 0.284 5.56 4 53.7 26.8
108 4 0 2 30.647 61.294 0.285 5.51 2 33.7 5.2
109 1 1 -4 30.656 61.311 0.285 5.5 4 25.5 6.0
110 1 4 0 30.69 61.38 0.285 5.49 4 12.6 1.5
111 0 0 4 30.708 61.416 0.285 5.48 2 41.8 8.0
112 2 1 -4 30.749 61.498 0.286 5.46 4 41.8 16.0
113 3 0 -4 30.987 61.975 0.288 5.37 2 35.0 5.5
114 0 4 1 31.166 62.331 0.289 5.3 4 8.6 0.7
115 2 3 2 31.183 62.366 0.289 5.3 4 23.0 4.7
116 1 4 -1 31.334 62.667 0.291 5.24 4 12.6 1.4
117 5 2 -1 31.419 62.838 0.291 5.21 4 15.0 2.0
118 5 0 1 31.475 62.951 0.292 5.19 2 9.8 0.4
119 5 0 -3 31.66 63.32 0.293 5.12 2 125.3 67.3
120 4 1 2 31.664 63.329 0.293 5.12 4 42.3 15.3
121 4 3 -1 31.687 63.375 0.294 5.11 4 70.5 42.5
122 0 1 4 31.724 63.448 0.294 5.1 4 0.5 0.0
123 4 2 -3 31.737 63.475 0.294 5.1 4 41.6 14.7
124 1 3 -3 31.822 63.643 0.295 5.07 4 21.9 4.0
125 3 1 -4 31.998 63.997 0.296 5.01 4 37.3 11.6
126 1 4 1 32.15 64.3 0.297 4.96 4 40.0 13.2
127 2 2 3 32.186 64.372 0.298 4.94 4 45.3 16.9
128 3 0 3 32.258 64.516 0.298 4.92 2 105.5 45.7
129 4 3 0 32.274 64.549 0.298 4.91 4 3.5 0.1
130 2 3 -3 32.319 64.637 0.299 4.9 4 22.6 4.2
131 5 2 0 32.414 64.827 0.3 4.87 4 41.4 13.9
132 2 4 0 32.42 64.841 0.3 4.87 4 26.6 5.8
133 0 3 3 32.467 64.934 0.3 4.85 4 49.1 19.6
134 5 1 1 32.478 64.956 0.3 4.85 4 22.7 4.2
135 5 2 -2 32.505 65.009 0.3 4.84 4 60.5 29.6
136 2 4 -1 32.645 65.289 0.302 4.79 4 46.6 17.4
137 5 1 -3 32.66 65.319 0.302 4.79 4 30.8 7.6
138 1 0 4 32.914 65.828 0.304 4.71 2 47.2 8.8
139 4 3 -2 33.168 66.336 0.306 4.63 4 27.4 5.8
140 3 1 3 33.248 66.496 0.306 4.61 4 35.2 9.5
141 6 0 -1 33.289 66.578 0.307 4.6 2 28.8 3.2
142 4 0 -4 33.361 66.723 0.307 4.58 2 26.0 2.6
143 1 2 -4 33.655 67.311 0.31 4.49 4 26.0 5.1
144 2 2 -4 33.744 67.488 0.311 4.47 4 44.3 14.7
145 1 1 4 33.894 67.788 0.312 4.43 4 14.8 1.6
146 3 3 -3 33.931 67.863 0.312 4.42 4 58.3 25.1
147 6 0 -2 33.95 67.9 0.312 4.41 2 71.7 19.0
148 1 4 -2 34.015 68.03 0.313 4.39 4 84.8 52.9
149 1 3 3 34.221 68.441 0.314 4.34 4 21.6 3.4
150 2 4 1 34.234 68.467 0.314 4.34 4 3.6 0.1
151 0 4 2 34.248 68.496 0.315 4.33 4 50.3 18.3
152 6 1 -1 34.263 68.527 0.315 4.33 4 12.3 1.1
153 4 1 -4 34.335 68.67 0.315 4.31 4 6.2 0.3
154 4 2 2 34.617 69.234 0.318 4.24 4 101.6 73.1
155 6 0 0 34.646 69.293 0.318 4.23 2 74.6 19.7
156 0 2 4 34.674 69.348 0.318 4.22 4 89.8 57.0
157 3 3 2 34.801 69.602 0.319 4.19 4 50.6 17.9
158 4 3 1 34.874 69.748 0.32 4.18 4 21.9 3.3
159 2 4 -2 34.886 69.772 0.32 4.17 4 4.4 0.1
160 6 1 -2 34.916 69.831 0.32 4.17 4 44.7 13.9
161 3 2 -4 34.937 69.873 0.32 4.16 4 107.5 80.3
162 3 4 -1 35.031 70.061 0.321 4.14 4 16.4 1.9
163 3 4 0 35.203 70.406 0.322 4.1 4 105.7 76.5
164 5 2 1 35.396 70.792 0.324 4.05 4 79.0 42.3
165 5 2 -3 35.57 71.141 0.325 4.01 4 36.5 8.9
166 1 4 2 35.574 71.149 0.325 4.01 4 1.4 0.0
167 6 1 0 35.603 71.207 0.325 4.01 4 51.2 17.6
168 2 0 4 36.133 72.265 0.33 3.89 2 57.2 10.7
169 3 2 3 36.136 72.272 0.33 3.89 4 31.2 6.4
170 5 3 -1 36.292 72.584 0.331 3.86 4 24.9 4.0
171 5 0 2 36.475 72.95 0.332 3.82 2 30.7 3.0
172 6 0 -3 36.579 73.157 0.333 3.8 2 47.9 7.3
173 4 3 -3 36.589 73.179 0.333 3.8 4 22.9 3.3
174 5 0 -4 36.733 73.466 0.334 3.77 2 22.7 1.6
175 1 2 4 36.759 73.518 0.335 3.77 4 22.0 3.1
176 3 4 -2 36.826 73.652 0.335 3.75 4 38.6 9.3
177 2 3 3 37.009 74.018 0.336 3.72 4 26.8 4.5
178 2 1 4 37.074 74.147 0.337 3.71 4 35.4 7.8
179 6 2 -1 37.116 74.232 0.337 3.7 4 72.3 32.4
180 4 2 -4 37.185 74.37 0.338 3.69 4 37.1 8.5
181 5 3 0 37.223 74.446 0.338 3.68 4 34.2 7.2
182 4 0 3 37.277 74.555 0.339 3.67 2 16.3 0.8
183 5 3 -2 37.308 74.617 0.339 3.66 4 23.0 3.2
184 3 4 1 37.331 74.663 0.339 3.66 4 22.2 3.0
185 5 1 2 37.413 74.825 0.34 3.64 4 20.7 2.6
186 6 1 -3 37.515 75.03 0.34 3.63 4 43.6 11.5
187 5 1 -4 37.668 75.336 0.342 3.6 4 49.8 14.9
188 6 2 -2 37.748 75.495 0.342 3.59 4 16.0 1.5
189 6 0 1 37.924 75.848 0.344 3.56 2 36.4 3.9
190 2 4 2 37.946 75.893 0.344 3.55 4 59.9 21.3
191 2 0 -5 38.034 76.068 0.344 3.54 2 21.4 1.4
192 4 1 3 38.208 76.416 0.346 3.51 4 30.7 5.5
193 1 0 -5 38.326 76.652 0.347 3.49 2 16.0 0.8
194 1 3 -4 38.395 76.789 0.347 3.48 4 41.2 9.9
195 4 4 -1 38.408 76.816 0.347 3.48 4 49.6 14.3
196 6 2 0 38.415 76.83 0.347 3.48 4 11.4 0.8
197 2 3 -4 38.479 76.958 0.348 3.47 4 29.6 5.1
198 1 4 -3 38.531 77.063 0.348 3.46 4 14.0 1.1
199 3 0 -5 38.8 77.6 0.35 3.42 2 73.0 15.2
200 6 1 1 38.849 77.699 0.351 3.41 4 38.3 8.3
201 4 4 0 38.949 77.897 0.351 3.4 4 11.3 0.7
202 2 1 -5 38.959 77.917 0.351 3.4 4 23.8 3.2
203 2 4 -3 38.99 77.979 0.352 3.39 4 62.9 22.5
204 0 4 3 39.127 78.254 0.353 3.37 4 56.6 18.1
205 1 1 -5 39.248 78.496 0.354 3.35 4 55.8 17.4
206 4 3 2 39.309 78.618 0.354 3.35 4 15.8 1.4
207 1 5 0 39.347 78.695 0.354 3.34 4 6.7 0.2
208 0 3 4 39.364 78.727 0.355 3.34 4 2.5 0.0
209 3 3 -4 39.614 79.228 0.356 3.3 4 27.6 4.2
210 0 0 5 39.667 79.335 0.357 3.3 2 22.8 1.4
211 3 1 -5 39.719 79.438 0.357 3.29 4 44.0 10.6
212 0 5 1 39.774 79.549 0.358 3.28 4 56.9 17.8
213 4 4 -2 39.778 79.555 0.358 3.28 4 69.3 26.4
214 2 2 4 39.849 79.697 0.358 3.27 4 25.7 3.6
215 7 0 -1 39.907 79.815 0.359 3.27 2 10.4 0.3
216 1 5 -1 39.926 79.852 0.359 3.26 4 41.3 9.3
217 5 3 1 40.054 80.108 0.36 3.25 4 33.2 6.0
218 7 0 -2 40.155 80.311 0.36 3.24 2 69.4 13.0
219 5 2 2 40.18 80.361 0.361 3.23 4 33.3 6.0
220 5 3 -3 40.221 80.442 0.361 3.23 4 40.6 8.9
221 6 2 -3 40.281 80.562 0.361 3.22 4 43.6 10.2
222 3 0 4 40.286 80.571 0.361 3.22 2 31.7 2.7
223 5 2 -4 40.431 80.862 0.363 3.2 4 23.3 2.9
224 3 4 -3 40.491 80.982 0.363 3.2 4 43.8 10.2
225 0 1 5 40.581 81.163 0.364 3.18 4 34.6 6.4
226 4 0 -5 40.605 81.21 0.364 3.18 2 12.6 0.4
227 1 5 1 40.667 81.333 0.364 3.18 4 31.7 5.3
228 1 4 3 40.763 81.525 0.365 3.16 4 33.2 5.8
229 3 3 3 40.765 81.53 0.365 3.16 4 45.5 10.9
230 7 1 -1 40.82 81.64 0.365 3.16 4 21.4 2.4
231 2 5 0 40.913 81.826 0.366 3.15 4 10.1 0.5
232 4 2 3 40.96 81.92 0.366 3.14 4 29.5 4.6
233 6 0 -4 41.032 82.063 0.367 3.13 2 19.2 1.0
234 7 1 -2 41.067 82.134 0.367 3.13 4 19.7 2.0
235 2 5 -1 41.118 82.237 0.368 3.13 4 24.3 3.1
236 3 1 4 41.196 82.393 0.368 3.12 4 34.4 6.2
237 3 4 2 41.31 82.62 0.369 3.11 4 17.8 1.6
238 1 3 4 41.366 82.731 0.369 3.1 4 37.3 7.2
239 4 4 1 41.379 82.758 0.37 3.1 4 57.3 17.0
240 4 1 -5 41.514 83.029 0.371 3.08 4 16.7 1.4
241 7 0 0 41.549 83.098 0.371 3.08 2 5.1 0.1
242 6 2 1 41.591 83.181 0.371 3.08 4 24.5 3.1
243 2 2 -5 41.698 83.396 0.372 3.07 4 32.8 5.5
244 6 3 -1 41.711 83.423 0.372 3.07 4 27.2 3.8
245 4 3 -4 41.778 83.557 0.372 3.06 4 10.2 0.5
246 6 1 -4 41.939 83.879 0.374 3.04 4 47.8 11.6
247 1 2 -5 41.983 83.966 0.374 3.04 4 27.6 3.9
248 1 0 5 42.034 84.068 0.374 3.04 2 9.9 0.2
249 7 0 -3 42.286 84.573 0.376 3.01 2 9.7 0.2
250 6 3 -2 42.324 84.649 0.376 3.01 4 23.6 2.8
251 1 5 -2 42.385 84.77 0.377 3.0 4 6.9 0.2
252 3 2 -5 42.448 84.895 0.377 3.0 4 3.0 0.0
253 7 1 0 42.455 84.909 0.377 3.0 4 26.2 3.4
254 2 5 1 42.589 85.177 0.378 2.99 4 32.4 5.2
255 0 5 2 42.602 85.204 0.378 2.99 4 35.4 6.3
256 5 4 -1 42.728 85.456 0.379 2.98 4 43.1 9.3
257 1 1 5 42.938 85.876 0.381 2.96 4 23.8 2.8
258 6 3 0 42.975 85.95 0.381 2.96 4 46.7 10.8
259 6 0 2 42.988 85.975 0.381 2.95 2 8.0 0.2
260 4 4 -3 43.013 86.026 0.381 2.95 4 8.6 0.4
261 5 0 3 43.095 86.189 0.382 2.95 2 6.5 0.1
262 7 1 -3 43.19 86.38 0.383 2.94 4 17.2 1.5
263 2 5 -2 43.2 86.4 0.383 2.94 4 30.8 4.7
264 0 2 5 43.3 86.6 0.383 2.93 4 24.2 2.9
265 3 5 -1 43.336 86.672 0.384 2.93 4 38.6 7.3
266 2 4 3 43.416 86.833 0.384 2.92 4 8.7 0.4
267 5 0 -5 43.425 86.849 0.384 2.92 2 6.8 0.1
268 3 5 0 43.498 86.997 0.385 2.92 4 33.5 5.5
269 7 2 -1 43.536 87.072 0.385 2.91 4 21.3 2.2
270 5 4 0 43.623 87.245 0.386 2.91 4 18.5 1.7
271 5 4 -2 43.705 87.41 0.386 2.9 4 6.0 0.2
272 7 2 -2 43.781 87.562 0.387 2.9 4 2.9 0.0
273 1 5 2 43.85 87.699 0.387 2.89 4 1.9 0.0
274 6 1 2 43.89 87.779 0.388 2.89 4 27.7 3.7
275 3 2 4 43.909 87.819 0.388 2.89 4 95.4 44.0
276 5 1 3 43.997 87.993 0.388 2.88 4 9.6 0.4
277 4 2 -5 44.225 88.45 0.39 2.87 4 22.4 2.4
278 5 1 -5 44.326 88.652 0.391 2.86 4 28.7 3.9
279 2 3 4 44.38 88.76 0.391 2.86 4 7.1 0.2
280 6 2 -4 44.647 89.294 0.393 2.85 4 67.1 21.4
281 5 3 2 44.707 89.413 0.393 2.84 4 49.3 11.6
282 1 4 -4 44.758 89.516 0.394 2.84 4 34.9 5.8
283 6 3 -3 44.806 89.611 0.394 2.84 4 31.1 4.6
284 2 4 -4 44.84 89.68 0.394 2.84 4 18.4 1.6
285 5 3 -4 44.954 89.907 0.395 2.83 4 22.7 2.4
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 0 0 5.437 10.874 9.44006 968.1 96.0 96.5 5.6
2 0 0 1 7.335 14.669 7.00625 30.9 3.1 3.1 5.6
3 1 0 -1 7.902 15.804 6.50612 126.5 12.5 12.6 5.6
4 1 0 1 10.248 20.496 5.02758 123.0 12.2 12.2 5.6
5 0 1 1 10.308 20.616 4.99872 1008.9 100.0 100.0 5.6
6 1 1 -1 10.723 21.447 4.8072 448.3 44.4 44.4 5.6
7 2 0 0 10.924 21.848 4.72003 70.2 7.0 6.9 5.6
8 2 0 -1 11.458 22.915 4.50288 52.0 5.2 5.1 5.6
9 1 1 1 12.571 25.142 4.10959 199.0 19.7 19.7 5.6
10 2 1 -1 13.586 27.172 3.80781 101.7 10.1 10.0 5.6
11 1 0 -2 14.349 28.699 3.60914 383.3 38.0 37.8 5.6
12 0 2 0 14.522 29.045 3.567 231.7 23.0 22.8 5.6
13 0 0 2 14.793 29.587 3.50312 64.6 6.4 6.4 5.6
14 1 2 0 15.549 31.098 3.33674 152.1 15.1 15.0 5.6
15 1 1 -2 16.126 32.251 3.22046 18.1 1.8 1.8 5.6
16 3 0 -1 16.215 32.429 3.20326 10.6 1.0 1.0 5.6
17 0 2 1 16.343 32.686 3.17875 258.0 25.6 25.3 5.6
18 0 1 2 16.526 33.053 3.14447 649.9 64.4 63.8 5.6
19 1 2 -1 16.617 33.234 3.12777 172.0 17.1 16.9 5.6
20 1 0 2 17.147 34.295 3.03383 44.3 4.4 4.3 5.7
21 2 1 -2 17.59 35.179 2.95986 100.9 10.0 9.9 5.7
22 3 1 -1 17.824 35.648 2.9222 112.7 11.2 11.0 5.7
23 1 2 1 17.906 35.813 2.90918 96.8 9.6 9.5 5.7
24 3 1 0 18.1 36.2 2.87906 99.7 9.9 9.8 5.7
25 2 2 0 18.319 36.639 2.84577 37.5 3.7 3.7 5.7
26 2 2 -1 18.657 37.314 2.79602 40.9 4.1 4.0 5.7
27 3 0 1 19.933 39.866 2.62366 34.4 3.4 3.4 5.7
28 3 1 -2 20.571 41.142 2.54564 72.9 7.2 7.1 5.7
29 2 0 2 20.844 41.688 2.51379 12.2 1.2 1.2 5.7
30 2 2 1 20.95 41.9 2.50164 90.5 9.0 8.8 5.7
31 3 1 1 21.3 42.599 2.46242 44.1 4.4 4.3 5.7
32 4 0 -1 21.51 43.02 2.43947 14.2 1.4 1.4 5.7
33 2 2 -2 21.847 43.694 2.4036 68.5 6.8 6.7 5.7
34 3 2 -1 22.043 44.086 2.3833 13.8 1.4 1.3 5.7
35 2 1 2 22.164 44.329 2.37091 21.9 2.2 2.1 5.7
36 3 2 0 22.275 44.55 2.35972 43.0 4.3 4.2 5.7
37 2 0 -3 22.329 44.658 2.3543 150.5 14.9 14.6 5.7
38 0 0 3 22.52 45.039 2.33542 31.1 3.1 3.0 5.7
39 1 2 2 22.771 45.542 2.31099 41.7 4.1 4.0 5.7
40 4 1 -1 22.799 45.599 2.30825 51.7 5.1 5.0 5.7
41 4 0 -2 23.408 46.817 2.25144 50.2 5.0 4.9 5.7
42 4 1 0 23.529 47.057 2.2406 43.8 4.3 4.2 5.7
43 1 3 -1 23.608 47.216 2.23349 152.8 15.1 14.8 5.7
44 0 1 3 23.766 47.532 2.21951 39.0 3.9 3.8 5.7
45 3 0 -3 24.358 48.716 2.16871 43.5 4.3 4.2 5.7
46 3 2 -2 24.397 48.795 2.16543 10.8 1.1 1.0 5.7
47 3 2 1 25.037 50.075 2.11351 19.4 1.9 1.9 5.7
48 2 3 -1 25.174 50.348 2.10278 21.4 2.1 2.1 5.8
49 4 0 1 25.508 51.016 2.07707 115.9 11.5 11.2 5.8
50 1 1 3 25.879 51.759 2.04927 29.0 2.9 2.8 5.8
51 1 2 -3 26.523 53.047 2.00299 86.1 8.5 8.3 5.8
52 3 1 2 26.563 53.126 2.00022 38.1 3.8 3.7 5.8
53 0 3 2 27.04 54.08 1.96751 220.4 21.8 21.2 5.8
54 5 0 -1 27.195 54.39 1.95716 21.4 2.1 2.1 5.8
55 3 3 -1 27.934 55.869 1.90937 14.3 1.4 1.4 5.8
56 5 1 -1 28.288 56.576 1.88742 32.5 3.2 3.1 5.8
57 1 0 -4 29.618 59.237 1.80984 26.9 2.7 2.6 5.8
58 2 0 -4 29.714 59.427 1.80457 21.8 2.2 2.1 5.8
59 3 2 2 29.81 59.62 1.79928 16.4 1.6 1.6 5.8
60 0 4 0 30.101 60.201 1.7835 106.1 10.5 10.1 5.8
61 3 3 1 30.507 61.015 1.76197 26.8 2.7 2.6 5.8
62 1 1 -4 30.656 61.311 1.75427 11.2 1.1 1.1 5.8
63 2 1 -4 30.749 61.498 1.74947 16.0 1.6 1.5 5.8
64 5 0 -3 31.66 63.32 1.70413 125.1 12.4 11.8 5.9
65 4 2 -3 31.737 63.475 1.70041 14.7 1.5 1.4 5.9
66 3 1 -4 31.998 63.997 1.68799 11.6 1.2 1.1 5.9
67 1 4 1 32.15 64.3 1.68087 13.2 1.3 1.3 5.9
68 2 2 3 32.186 64.372 1.67921 16.9 1.7 1.6 5.9
69 3 0 3 32.258 64.516 1.67586 45.8 4.5 4.3 5.9
70 5 2 0 32.414 64.827 1.66868 19.7 2.0 1.9 5.9
71 0 3 3 32.467 64.934 1.66624 23.7 2.4 2.2 5.9
72 5 2 -2 32.505 65.009 1.66452 29.6 2.9 2.8 5.9
73 2 4 -1 32.645 65.289 1.65817 25.0 2.5 2.4 5.9
74 2 2 -4 33.744 67.488 1.61023 14.7 1.5 1.4 5.9
75 3 3 -3 33.931 67.863 1.6024 44.1 4.4 4.1 5.9
76 1 4 -2 34.015 68.03 1.59893 52.9 5.2 5.0 5.9
77 0 4 2 34.248 68.496 1.58937 22.9 2.3 2.2 5.9
78 4 2 2 34.617 69.234 1.5745 92.7 9.2 8.7 5.9
79 0 2 4 34.674 69.348 1.57224 57.0 5.6 5.3 5.9
80 3 3 2 34.801 69.602 1.56723 17.9 1.8 1.7 5.9
81 3 2 -4 34.937 69.873 1.56191 94.2 9.3 8.8 5.9
82 3 4 0 35.203 70.406 1.5516 76.5 7.6 7.2 5.9
83 5 2 1 35.396 70.792 1.54423 42.3 4.2 4.0 5.9
84 6 1 0 35.603 71.207 1.53642 17.6 1.7 1.6 5.9
85 2 0 4 36.133 72.265 1.51692 17.0 1.7 1.6 5.9
86 6 0 -3 36.579 73.157 1.50096 10.6 1.1 1.0 6.0
87 6 2 -1 37.116 74.232 1.48229 32.4 3.2 3.0 6.0
88 6 1 -3 37.515 75.03 1.4688 11.5 1.1 1.1 6.0
89 5 1 -4 37.668 75.336 1.46372 14.9 1.5 1.4 6.0
90 2 4 2 37.946 75.893 1.45459 25.2 2.5 2.3 6.0
91 4 4 -1 38.408 76.816 1.43975 25.0 2.5 2.3 6.0
92 3 0 -5 38.8 77.6 1.42748 15.2 1.5 1.4 6.0
93 2 4 -3 38.99 77.979 1.42163 22.5 2.2 2.1 6.0
94 0 4 3 39.127 78.254 1.41744 18.1 1.8 1.7 6.0
95 1 1 -5 39.248 78.496 1.41376 17.4 1.7 1.6 6.0
96 3 1 -5 39.719 79.438 1.39973 10.6 1.1 1.0 6.0
97 4 4 -2 39.778 79.555 1.39801 44.2 4.4 4.1 6.0
98 7 0 -2 40.155 80.311 1.38705 19.0 1.9 1.7 6.0
99 6 2 -3 40.281 80.562 1.38347 12.9 1.3 1.2 6.1
100 3 4 -3 40.491 80.982 1.37751 10.2 1.0 0.9 6.1
101 3 3 3 40.765 81.53 1.36986 16.8 1.7 1.5 6.1
102 4 4 1 41.379 82.758 1.35312 24.2 2.4 2.2 6.1
103 6 1 -4 41.939 83.879 1.33832 11.6 1.2 1.1 6.1
104 0 5 2 42.602 85.204 1.3214 11.5 1.1 1.0 6.1
105 6 3 0 42.975 85.95 1.31215 10.9 1.1 1.0 6.1
106 3 2 4 43.909 87.819 1.28974 47.7 4.7 4.3 6.2
107 6 2 -4 44.647 89.294 1.27282 21.4 2.1 1.9 6.2
108 5 3 2 44.707 89.413 1.27149 11.6 1.1 1.0 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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