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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JAGOWERITE
1
BaAl(2)P(2)O(8)(OH)(2)
Triclinic P 1(-) Z = 1
R =0.026 NR =967
11 .1 .1990
Ref.Str.:
Meagher E.P., Gibbons C.S., Trotter J. (1974)
* Amer. Mineral., 59, 291-295
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.049 alpha = 116.51
b = 6.964 beta = 86.06
c = 4.971 gamma = 112.59
Unit cell volume (cub. angs.) = 171.67
Molar volume ( cub.cm/mol.) = 103.4
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 0.76 Ba = 1.00
2 0.367 0.7484 0.4257 0.29 Al = 1.00
3 0.8033 0.5917 0.2715 0.23 P = 1.00
4 0.745 0.5331 0.9427 0.54 O = 1.00
5 0.7665 0.3707 0.2985 0.52 O = 1.00
6 0.0666 0.7729 0.3842 0.51 O = 1.00
7 0.6514 0.7156 0.4795 0.51 O = 1.00
8 0.528 0.9419 0.2389 0.49 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 0.367 0.7484 0.4257
3 3 0.8033 0.5917 0.2715
4 4 0.745 0.5331 0.9427
5 5 0.7665 0.3707 0.2985
6 6 0.0666 0.7729 0.3842
7 7 0.6514 0.7156 0.4795
8 8 0.528 0.9419 0.2389
9 2 0.633 0.2516 0.5743
10 3 0.1967 0.4083 0.7285
11 4 0.255 0.4669 0.0573
12 5 0.2335 0.6293 0.7015
13 6 0.9334 0.2271 0.6158
14 7 0.3486 0.2844 0.5205
15 8 0.472 0.0581 0.7611
X-ray density (g/cm cub.) = 4.0
MU (1/cm) = 525.8 Mass attenuation coefficient (cm**2/g) = 131.582
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ba 3.288 12
2.9005 4
3.1551 5
3.0988 6
2.8341 6
2.8338 7
2.9667 8
2.9005 4
3.1551 5
2.8341 6
3.0988 6
2.8338 7
2.9667 8
2 Al 2.316 6
1.9222 6
1.8716 7
1.9003 8
1.8976 4
1.8889 5
1.9282 8
3 P 2.232 4
1.5283 4
1.5341 5
1.5461 6
1.5297 7
4 O 3.264 10
2.5208 5
2.8937 5
2.4918 6
2.5247 7
3.253 7
2.8766 4
3.0541 5
2.6458 6
2.7221 7
2.7976 8
5 O 3.264 10
2.8937 4
2.5208 4
2.541 6
2.5165 7
2.6543 8
3.0541 4
2.9808 5
2.6286 6
2.6478 7
2.7445 8
6 O 3.264 9
2.4918 4
2.541 5
2.4345 7
2.7667 8
2.6458 4
2.6286 5
3.2495 6
3.0649 7
2.6526 8
7 O 3.264 10
3.253 4
2.5247 4
2.5165 5
2.4345 6
2.6796 8
2.7221 4
2.6478 5
3.0649 6
2.9467 7
2.7614 8
8 O 3.264 9
2.6543 5
2.7667 6
2.6796 7
2.7976 4
2.7445 5
2.6526 6
2.7614 7
2.3922 8
2.9065 8
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 1 0 7.736 15.472 0.087 107.43 2 15.1 166.8
2 1 0 0 7.99 15.98 0.09 100.57 2 35.0 835.4
3 -1 1 0 8.651 17.302 0.098 85.47 2 28.1 457.3
4 0 -1 1 9.485 18.969 0.107 70.73 2 14.7 104.3
5 0 0 1 10.051 20.101 0.113 62.75 2 10.7 48.4
6 1 -1 1 11.195 22.39 0.126 50.17 2 34.6 408.5
7 -1 0 1 12.073 24.145 0.136 42.84 2 31.1 281.6
8 1 1 0 13.214 26.429 0.148 35.42 2 34.1 279.0
9 -1 -1 1 13.596 27.191 0.153 33.35 2 54.1 663.2
10 1 0 1 13.665 27.33 0.153 32.99 2 76.6 1315.4
11 1 -2 1 13.665 27.33 0.153 32.99 2 59.2 785.3
12 0 -2 1 14.19 28.379 0.159 30.45 2 91.0 1713.0
13 -1 2 0 14.438 28.875 0.162 29.35 2 30.9 190.7
14 -2 1 0 14.86 29.72 0.166 27.59 2 96.1 1730.7
15 -1 1 1 15.169 30.337 0.17 26.41 2 72.3 936.5
16 0 1 1 15.341 30.682 0.172 25.77 2 65.9 758.8
17 0 2 0 15.617 31.235 0.175 24.8 2 30.5 156.4
18 2 0 0 16.141 32.282 0.18 23.1 2 16.2 40.9
19 2 -1 1 17.142 34.284 0.191 20.27 2 23.2 73.7
20 2 -2 1 17.475 34.951 0.195 19.44 2 22.3 65.4
21 -2 2 0 17.507 35.014 0.195 19.36 2 21.5 60.5
22 -2 0 1 18.018 36.036 0.201 18.18 2 24.5 74.3
23 0 -1 2 18.156 36.313 0.202 17.88 2 72.4 635.3
24 -1 -2 1 18.72 37.441 0.208 16.71 2 28.0 88.8
25 -2 1 1 18.961 37.923 0.211 16.25 2 67.8 506.2
26 0 -2 2 19.243 38.485 0.214 15.73 2 10.5 11.8
27 1 1 1 19.385 38.77 0.215 15.47 2 10.5 11.6
28 1 -3 1 19.385 38.77 0.215 15.47 2 64.0 430.0
29 1 -2 2 19.404 38.808 0.216 15.44 2 40.6 172.4
30 1 -1 2 19.704 39.407 0.219 14.92 2 70.1 498.2
31 -1 -1 2 20.195 40.389 0.224 14.13 2 43.6 182.5
32 2 0 1 20.251 40.502 0.225 14.04 2 48.9 227.6
33 1 2 0 20.393 40.787 0.226 13.82 2 57.6 311.5
34 0 0 2 20.428 40.856 0.227 13.77 2 31.7 93.7
35 -2 -1 1 20.444 40.888 0.227 13.75 2 56.0 292.2
36 2 1 0 20.708 41.416 0.23 13.36 2 75.4 515.5
37 -1 0 2 21.056 42.111 0.233 12.87 2 35.0 107.0
38 0 -3 1 21.071 42.143 0.233 12.85 2 21.4 39.9
39 -1 2 1 21.085 42.171 0.234 12.83 2 7.1 4.3
40 2 -3 1 21.11 42.22 0.234 12.8 2 60.1 314.0
41 -1 3 0 21.802 43.604 0.241 11.9 2 58.2 274.0
42 1 -3 2 22.245 44.489 0.246 11.38 2 32.9 83.4
43 -1 -2 2 22.423 44.847 0.248 11.17 2 74.9 425.9
44 0 2 1 22.445 44.89 0.248 11.15 2 77.4 452.9
45 -3 1 0 22.59 45.18 0.249 10.99 2 28.0 58.6
46 2 -2 2 22.848 45.697 0.252 10.71 2 53.9 211.1
47 -2 3 0 22.903 45.806 0.253 10.65 2 39.5 112.9
48 -2 2 1 22.925 45.849 0.253 10.63 2 40.9 120.8
49 1 0 2 23.043 46.086 0.254 10.5 2 25.2 45.1
50 0 -3 2 23.293 46.586 0.257 10.25 2 5.0 1.7
51 -3 2 0 23.38 46.76 0.258 10.17 2 6.0 2.5
52 0 3 0 23.817 47.634 0.262 9.75 2 46.3 141.8
53 3 -2 1 23.826 47.652 0.262 9.74 2 74.0 361.8
54 2 -1 2 24.265 48.53 0.267 9.34 2 24.1 36.9
55 2 -3 2 24.265 48.531 0.267 9.34 2 22.2 31.1
56 3 0 0 24.645 49.291 0.271 9.02 2 36.4 81.2
57 3 -1 1 24.706 49.413 0.271 8.97 2 59.1 212.3
58 -2 0 2 24.727 49.455 0.272 8.95 2 48.7 143.9
59 -1 1 2 24.746 49.492 0.272 8.94 2 35.1 74.6
60 -2 -1 2 25.095 50.191 0.275 8.65 2 22.9 30.7
61 -3 1 1 25.204 50.407 0.276 8.57 2 30.1 52.9
62 0 1 2 25.311 50.622 0.278 8.49 2 16.4 15.6
63 -2 -2 1 25.443 50.886 0.279 8.39 2 20.7 24.4
64 -3 0 1 25.567 51.134 0.28 8.3 2 37.0 77.1
65 -1 -3 1 25.622 51.244 0.281 8.26 2 33.2 61.8
66 3 -3 1 25.689 51.378 0.281 8.21 2 37.8 79.6
67 2 1 1 25.767 51.535 0.282 8.15 2 32.9 59.9
68 1 2 1 26.619 53.239 0.291 7.57 2 29.5 44.8
69 1 -4 1 26.62 53.239 0.291 7.57 2 23.1 27.3
70 -3 3 0 26.823 53.646 0.293 7.44 2 40.5 82.9
71 2 -4 1 26.957 53.913 0.294 7.35 2 10.4 5.4
72 -2 1 2 27.014 54.028 0.295 7.32 2 10.7 5.7
73 -1 -3 2 27.139 54.277 0.296 7.24 2 48.1 113.5
74 2 2 0 27.206 54.412 0.297 7.2 2 35.9 62.9
75 1 -4 2 27.449 54.898 0.299 7.06 2 52.8 133.6
76 -3 2 1 27.462 54.924 0.299 7.05 2 58.2 162.1
77 0 -2 3 27.837 55.675 0.303 6.84 2 36.5 61.7
78 -2 -2 2 28.043 56.087 0.305 6.72 2 16.6 12.6
79 3 0 1 28.141 56.282 0.306 6.67 2 1.4 0.1
80 2 0 2 28.196 56.392 0.307 6.64 2 29.2 38.5
81 2 -4 2 28.196 56.392 0.307 6.64 2 18.0 14.6
82 1 -2 3 28.374 56.749 0.308 6.55 2 14.3 9.1
83 -1 3 1 28.428 56.856 0.309 6.52 2 22.4 22.3
84 1 3 0 28.442 56.884 0.309 6.51 2 0.5 0.0
85 -3 -1 1 28.48 56.961 0.31 6.49 2 11.1 5.4
86 0 -1 3 28.519 57.038 0.31 6.47 2 6.6 1.9
87 1 1 2 28.589 57.178 0.311 6.43 2 66.2 191.4
88 3 -2 2 28.645 57.291 0.311 6.41 2 21.8 20.8
89 3 -3 2 28.87 57.74 0.313 6.29 2 28.6 34.8
90 -2 3 1 28.937 57.874 0.314 6.26 2 42.2 75.7
91 0 -4 1 28.975 57.95 0.314 6.24 2 24.8 26.1
92 3 1 0 29.096 58.191 0.316 6.18 2 53.5 120.2
93 1 -3 3 29.156 58.313 0.316 6.16 2 37.6 59.1
94 0 -4 2 29.358 58.715 0.318 6.06 2 57.6 136.4
95 -1 -1 3 29.601 59.202 0.321 5.95 2 24.1 23.5
96 0 -3 3 29.627 59.254 0.321 5.94 2 74.9 225.9
97 -2 4 0 29.911 59.822 0.324 5.81 2 34.4 46.7
98 3 -4 1 29.925 59.85 0.324 5.81 2 17.3 11.8
99 -1 -2 3 29.928 59.855 0.324 5.8 2 16.0 10.0
100 -1 4 0 29.997 59.994 0.325 5.77 2 9.6 3.6
101 1 -1 3 30.037 60.075 0.325 5.76 2 52.7 108.5
102 -1 2 2 30.5 61.001 0.329 5.56 2 61.4 142.4
103 0 3 1 30.512 61.025 0.33 5.56 2 28.4 30.4
104 -3 0 2 30.626 61.251 0.331 5.51 2 44.1 72.9
105 3 -1 2 30.836 61.673 0.333 5.43 2 23.2 19.9
106 -4 2 0 30.859 61.717 0.333 5.42 2 69.5 178.0
107 -4 1 0 31.177 62.354 0.336 5.3 2 10.7 4.1
108 2 -3 3 31.24 62.481 0.337 5.28 2 27.5 27.0
109 2 -2 3 31.453 62.906 0.339 5.2 2 18.5 12.1
110 3 -4 2 31.478 62.955 0.339 5.19 2 43.2 65.6
111 -2 2 2 31.555 63.111 0.34 5.16 2 35.3 43.7
112 0 0 3 31.571 63.141 0.34 5.16 2 41.2 59.3
113 4 -2 1 31.618 63.235 0.34 5.14 2 9.5 3.1
114 -1 0 3 31.649 63.298 0.341 5.13 2 81.9 233.4
115 -3 1 2 31.694 63.388 0.341 5.11 2 12.9 5.8
116 -3 -1 2 31.899 63.799 0.343 5.04 2 49.0 82.0
117 0 2 2 31.947 63.894 0.343 5.02 2 11.8 4.7
118 -3 3 1 31.963 63.926 0.344 5.02 2 5.8 1.1
119 -2 -3 1 32.163 64.326 0.346 4.95 2 39.5 52.5
120 4 -3 1 32.25 64.5 0.346 4.92 2 12.3 5.1
121 1 -4 3 32.273 64.547 0.347 4.91 2 18.9 11.9
122 -3 4 0 32.329 64.659 0.347 4.9 2 80.7 216.2
123 0 4 0 32.576 65.152 0.349 4.82 2 44.0 63.1
124 -1 -3 3 32.586 65.172 0.35 4.81 2 17.9 10.5
125 2 2 1 32.859 65.718 0.352 4.73 2 36.5 42.8
126 -4 3 0 32.861 65.722 0.352 4.73 2 19.0 11.6
127 -4 1 1 32.944 65.888 0.353 4.7 2 11.9 4.5
128 -2 -3 2 33.112 66.223 0.355 4.65 2 43.5 59.8
129 -2 -1 3 33.128 66.256 0.355 4.65 2 25.3 20.2
130 4 -1 1 33.284 66.567 0.356 4.6 2 49.0 75.0
131 2 -4 3 33.33 66.661 0.357 4.59 2 82.9 213.9
132 -3 -2 1 33.509 67.018 0.358 4.54 2 28.7 25.3
133 3 1 1 33.612 67.224 0.359 4.51 2 31.8 30.9
134 -1 -4 2 33.639 67.278 0.36 4.5 2 0.1 0.0
135 0 -4 3 33.644 67.288 0.36 4.5 2 11.8 4.2
136 -1 -4 1 33.661 67.322 0.36 4.49 2 82.4 207.2
137 4 0 0 33.78 67.56 0.361 4.46 2 32.2 31.3
138 1 0 3 33.928 67.855 0.362 4.42 2 8.2 2.0
139 2 -1 3 33.945 67.891 0.362 4.41 2 47.9 68.7
140 -4 2 1 33.972 67.945 0.363 4.41 2 31.6 29.9
141 2 1 2 34.07 68.141 0.364 4.38 2 19.0 10.7
142 2 -5 2 34.071 68.141 0.364 4.38 2 48.4 69.7
143 -2 0 3 34.154 68.307 0.364 4.36 2 21.0 13.1
144 -4 0 1 34.171 68.341 0.365 4.35 2 79.8 188.1
145 2 -5 1 34.297 68.594 0.366 4.32 2 32.1 30.1
146 1 -5 2 34.32 68.64 0.366 4.31 2 15.1 6.7
147 -2 -2 3 34.352 68.703 0.366 4.31 2 47.7 66.4
148 1 3 1 34.914 69.829 0.372 4.17 2 49.2 68.3
149 1 -5 1 34.915 69.829 0.372 4.17 2 57.8 94.3
150 -3 2 2 34.987 69.974 0.372 4.15 2 29.0 23.7
151 2 3 0 35.016 70.031 0.372 4.14 2 27.0 20.4
152 4 -4 1 35.116 70.231 0.373 4.12 2 49.3 67.9
153 3 0 2 35.178 70.356 0.374 4.1 2 85.0 201.0
154 -3 -2 2 35.378 70.756 0.376 4.06 2 40.5 45.2
155 3 2 0 35.381 70.763 0.376 4.06 2 0.9 0.0
156 4 -3 2 35.425 70.851 0.376 4.05 2 45.7 57.4
157 3 -3 3 35.622 71.245 0.378 4.0 2 24.0 15.7
158 1 2 2 35.729 71.458 0.379 3.98 2 20.6 11.4
159 -1 1 3 35.843 71.686 0.38 3.95 2 1.5 0.1
160 3 -5 1 36.035 72.07 0.382 3.91 2 31.2 25.8
161 4 -2 2 36.121 72.241 0.383 3.89 2 25.5 17.1
162 3 -5 2 36.177 72.354 0.383 3.88 2 46.8 57.8
163 -2 4 1 36.435 72.869 0.386 3.83 2 42.5 47.1
164 0 1 3 36.66 73.32 0.388 3.78 2 31.2 25.1
165 3 -2 3 36.712 73.423 0.388 3.77 2 57.3 84.1
166 3 -4 3 36.712 73.424 0.388 3.77 2 21.0 11.3
167 -1 4 1 36.873 73.747 0.39 3.74 2 40.3 41.3
168 0 -5 2 36.905 73.809 0.39 3.74 2 28.7 21.0
169 4 -4 2 36.912 73.824 0.39 3.74 2 19.6 9.7
170 -4 4 0 36.988 73.976 0.391 3.72 2 22.2 12.4
171 4 0 1 37.092 74.185 0.391 3.7 2 24.2 14.7
172 -4 3 1 37.168 74.336 0.392 3.69 2 38.3 36.7
173 -1 -4 3 37.313 74.626 0.393 3.66 2 39.3 38.3
174 -2 1 3 37.342 74.685 0.394 3.66 2 34.1 28.9
175 1 4 0 37.375 74.75 0.394 3.65 2 27.8 19.2
176 1 -5 3 37.412 74.823 0.394 3.64 2 23.9 14.2
177 2 -5 3 37.529 75.059 0.395 3.62 2 7.6 1.4
178 -4 -1 1 37.549 75.099 0.396 3.62 2 18.3 8.3
179 -2 -3 3 37.724 75.447 0.397 3.59 2 17.6 7.6
180 -1 3 2 37.833 75.667 0.398 3.57 2 18.2 8.0
181 0 -5 1 37.839 75.678 0.398 3.57 2 4.8 0.6
182 -2 3 2 37.919 75.838 0.399 3.56 2 32.1 24.9
183 -2 5 0 38.18 76.36 0.401 3.51 2 28.4 19.3
184 -4 0 2 38.216 76.431 0.402 3.51 2 2.0 0.1
185 -3 4 1 38.295 76.589 0.402 3.5 2 12.6 3.8
186 -4 1 2 38.316 76.631 0.402 3.49 2 52.6 65.7
187 4 1 0 38.441 76.882 0.404 3.47 2 34.2 27.5
188 2 0 3 38.504 77.008 0.404 3.46 2 20.6 9.9
189 0 -2 4 38.552 77.104 0.405 3.46 2 42.7 42.8
190 -3 -1 3 38.763 77.526 0.406 3.42 2 33.5 26.0
191 1 -3 4 38.782 77.564 0.407 3.42 2 44.6 46.3
192 0 -3 4 38.84 77.68 0.407 3.41 2 23.2 12.5
193 -3 0 3 38.862 77.724 0.407 3.41 2 16.4 6.2
194 4 -1 2 38.953 77.906 0.408 3.4 2 19.6 8.9
195 -1 5 0 39.126 78.253 0.41 3.37 2 45.7 47.9
196 1 -2 4 39.362 78.724 0.412 3.34 2 12.6 3.6
197 -3 5 0 39.501 79.002 0.413 3.32 2 7.0 1.1
198 0 -5 3 39.568 79.136 0.413 3.31 2 40.3 36.4
199 0 4 1 39.584 79.168 0.414 3.31 2 10.1 2.3
200 -5 2 0 39.66 79.321 0.414 3.3 2 34.2 26.2
201 1 1 3 39.741 79.481 0.415 3.29 2 40.4 36.5
202 3 -1 3 39.914 79.829 0.416 3.27 2 4.1 0.4
203 3 -5 3 39.915 79.83 0.417 3.27 2 3.1 0.2
204 -2 -4 2 39.934 79.867 0.417 3.26 2 11.9 3.2
205 -1 -2 4 40.003 80.006 0.417 3.25 2 52.2 60.2
206 4 -5 1 40.006 80.011 0.417 3.25 2 7.8 1.3
207 0 3 2 40.014 80.028 0.417 3.25 2 32.8 23.7
208 -4 -1 2 40.236 80.472 0.419 3.23 2 8.5 1.6
209 -3 3 2 40.267 80.533 0.42 3.22 2 54.7 65.4
210 -3 -3 1 40.303 80.607 0.42 3.22 2 62.1 84.1
211 -2 -4 1 40.305 80.609 0.42 3.22 2 12.2 3.2
212 1 -4 4 40.318 80.637 0.42 3.22 2 7.6 1.3
213 0 -1 4 40.381 80.762 0.421 3.21 2 35.4 27.3
214 5 -3 1 40.409 80.819 0.421 3.2 2 32.2 22.5
215 4 -5 2 40.494 80.987 0.422 3.19 2 35.9 28.0
216 -4 2 2 40.531 81.063 0.422 3.19 2 33.0 23.6
217 -5 3 0 40.62 81.241 0.423 3.18 2 31.7 21.7
218 5 -2 1 40.694 81.388 0.423 3.17 2 38.1 31.3
219 -3 -2 3 40.776 81.551 0.424 3.16 2 23.4 11.8
220 3 2 1 40.783 81.565 0.424 3.16 2 53.0 60.2
221 -5 1 0 40.806 81.613 0.424 3.16 2 10.6 2.4
222 -3 -3 2 40.826 81.651 0.424 3.16 2 20.7 9.1
223 -1 -1 4 40.961 81.921 0.426 3.14 2 0.8 0.0
224 2 -3 4 40.975 81.949 0.426 3.14 2 41.8 37.2
225 -3 1 3 41.07 82.14 0.426 3.13 2 67.5 96.9
226 -1 -3 4 41.147 82.293 0.427 3.12 2 19.5 8.0
227 0 -4 4 41.234 82.468 0.428 3.11 2 18.8 7.4
228 2 3 1 41.325 82.65 0.429 3.1 2 29.5 18.3
229 3 1 2 41.399 82.799 0.429 3.1 2 7.3 1.1
230 2 2 2 41.592 83.184 0.431 3.08 2 18.6 7.2
231 2 -6 2 41.593 83.185 0.431 3.08 2 40.7 34.6
232 2 -4 4 41.64 83.28 0.431 3.07 2 4.9 0.5
233 -1 -5 2 41.664 83.329 0.432 3.07 2 31.8 21.0
234 -1 2 3 41.94 83.879 0.434 3.04 2 30.2 18.8
235 4 -3 3 42.023 84.046 0.435 3.04 2 31.7 20.8
236 1 -1 4 42.037 84.073 0.435 3.03 2 18.7 7.2
237 -5 1 1 42.06 84.12 0.435 3.03 2 33.3 22.8
238 -5 2 1 42.158 84.316 0.436 3.02 2 12.5 3.2
239 4 -4 3 42.213 84.427 0.436 3.02 2 16.6 5.6
240 5 -4 1 42.22 84.439 0.436 3.02 2 34.3 24.1
241 0 5 0 42.301 84.602 0.437 3.01 2 38.3 30.0
242 -4 4 1 42.36 84.72 0.437 3.01 2 33.8 23.3
243 2 -2 4 42.401 84.801 0.438 3.0 2 39.1 31.1
244 -2 2 3 42.529 85.057 0.439 2.99 2 13.6 3.7
245 1 -6 2 42.679 85.358 0.44 2.98 2 24.4 12.0
246 3 -6 2 42.732 85.463 0.44 2.98 2 5.3 0.6
247 4 1 1 42.851 85.703 0.441 2.97 2 22.3 10.0
248 -4 -2 1 42.914 85.828 0.442 2.96 2 14.9 4.5
249 -1 -5 1 42.917 85.835 0.442 2.96 2 0.6 0.0
250 2 -6 1 43.037 86.073 0.443 2.95 2 6.1 0.8
251 -4 5 0 43.038 86.076 0.443 2.95 2 20.3 8.3
252 5 -1 1 43.066 86.132 0.443 2.95 2 27.2 14.9
253 -2 -4 3 43.083 86.166 0.443 2.95 2 35.1 24.7
254 3 3 0 43.297 86.595 0.445 2.93 2 18.4 6.7
255 0 2 3 43.573 87.146 0.447 2.91 2 40.9 33.0
256 2 -6 3 43.653 87.306 0.448 2.91 2 25.0 12.3
257 -5 4 0 43.659 87.319 0.448 2.91 2 17.5 6.1
258 -2 -2 4 43.664 87.327 0.448 2.91 2 25.5 12.8
259 5 -3 2 43.71 87.42 0.449 2.9 2 24.9 12.3
260 -2 -1 4 43.761 87.522 0.449 2.9 2 43.4 37.0
261 4 0 2 43.81 87.619 0.449 2.9 2 18.5 6.8
262 3 -6 1 43.825 87.651 0.449 2.9 2 59.1 68.6
263 -1 -5 3 43.914 87.829 0.45 2.89 2 37.9 28.2
264 4 -2 3 43.915 87.83 0.45 2.89 2 39.2 30.1
265 1 -5 4 43.924 87.848 0.45 2.89 2 45.2 40.0
266 -1 0 4 43.996 87.992 0.451 2.88 2 7.9 1.2
267 5 0 0 44.028 88.055 0.451 2.88 2 42.4 35.1
268 -5 0 1 44.044 88.088 0.451 2.88 2 13.3 3.4
269 2 4 0 44.181 88.362 0.452 2.87 2 45.0 39.5
270 0 0 4 44.272 88.544 0.453 2.87 2 41.0 32.8
271 5 -4 2 44.278 88.556 0.453 2.87 2 25.6 12.8
272 -4 -2 2 44.313 88.626 0.453 2.87 2 51.5 51.6
273 -5 3 1 44.336 88.672 0.454 2.86 2 33.0 21.2
274 -1 -4 4 44.365 88.73 0.454 2.86 2 29.8 17.3
275 2 -5 4 44.384 88.767 0.454 2.86 2 17.1 5.7
276 1 3 2 44.384 88.768 0.454 2.86 2 25.7 12.8
277 1 -6 3 44.388 88.777 0.454 2.86 2 31.2 18.9
278 1 4 1 44.464 88.929 0.455 2.86 2 8.6 1.4
279 1 -6 1 44.465 88.929 0.455 2.86 2 14.0 3.8
280 4 -5 3 44.483 88.967 0.455 2.86 2 51.8 52.0
281 -4 3 2 44.799 89.598 0.457 2.84 2 20.0 7.7
282 -3 -3 3 44.846 89.693 0.458 2.84 2 19.8 7.6
283 2 1 3 44.977 89.954 0.459 2.83 2 43.5 36.3
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 1 0 7.736 15.472 5.72252 166.8 7.9 8.0 5.6
2 1 0 0 7.99 15.98 5.54155 835.4 39.8 40.1 5.6
3 -1 1 0 8.651 17.302 5.12113 457.3 21.8 21.9 5.6
4 0 -1 1 9.485 18.969 4.67447 104.3 5.0 5.0 5.6
5 0 0 1 10.051 20.101 4.4138 48.4 2.3 2.3 5.6
6 1 -1 1 11.195 22.39 3.96752 408.5 19.4 19.5 5.6
7 -1 0 1 12.073 24.145 3.68291 281.6 13.4 13.4 5.6
8 1 1 0 13.214 26.429 3.36963 279.0 13.3 13.3 5.6
9 -1 -1 1 13.596 27.191 3.27682 663.2 31.6 31.6 5.6
10 1 0 1 13.665 27.33 3.26054 2100.7 100.0 100.0 5.6
11 0 -2 1 14.19 28.379 3.14233 1713.0 81.5 81.5 5.6
12 -1 2 0 14.438 28.875 3.08945 190.7 9.1 9.1 5.6
13 -2 1 0 14.86 29.72 3.00351 1730.7 82.4 82.2 5.6
14 -1 1 1 15.169 30.337 2.9438 936.5 44.6 44.5 5.6
15 0 1 1 15.341 30.682 2.91149 758.8 36.1 36.0 5.6
16 0 2 0 15.617 31.235 2.86126 156.4 7.4 7.4 5.6
17 2 0 0 16.141 32.282 2.77077 40.9 1.9 1.9 5.6
18 2 -1 1 17.142 34.284 2.61339 73.7 3.5 3.5 5.7
19 2 -2 1 17.475 34.951 2.56507 65.4 3.1 3.1 5.7
20 -2 2 0 17.507 35.014 2.56056 60.5 2.9 2.9 5.7
21 -2 0 1 18.018 36.036 2.4903 74.3 3.5 3.5 5.7
22 0 -1 2 18.156 36.313 2.47193 635.3 30.2 30.0 5.7
23 -1 -2 1 18.72 37.441 2.4 88.8 4.2 4.2 5.7
24 -2 1 1 18.961 37.923 2.37059 506.2 24.1 23.9 5.7
25 1 -2 2 19.404 38.808 2.31856 613.9 29.2 28.9 5.7
26 1 -1 2 19.704 39.407 2.28465 498.2 23.7 23.5 5.7
27 -1 -1 2 20.195 40.389 2.23132 182.5 8.7 8.6 5.7
28 2 0 1 20.251 40.502 2.22539 227.6 10.8 10.7 5.7
29 1 2 0 20.393 40.787 2.2105 311.5 14.8 14.7 5.7
30 -2 -1 1 20.444 40.888 2.20527 385.9 18.4 18.1 5.7
31 2 1 0 20.708 41.416 2.17837 515.5 24.5 24.2 5.7
32 -1 0 2 21.056 42.111 2.14399 146.8 7.0 6.9 5.7
33 2 -3 1 21.11 42.22 2.1387 318.3 15.2 14.9 5.7
34 -1 3 0 21.802 43.604 2.07397 274.0 13.0 12.9 5.7
35 1 -3 2 22.245 44.489 2.03476 83.4 4.0 3.9 5.7
36 0 2 1 22.445 44.89 2.0175 878.8 41.8 41.2 5.7
37 -3 1 0 22.59 45.18 2.00522 58.6 2.8 2.7 5.7
38 2 -2 2 22.848 45.697 1.98376 211.1 10.0 9.9 5.7
39 -2 2 1 22.925 45.849 1.97751 233.7 11.1 10.9 5.7
40 1 0 2 23.043 46.086 1.9679 45.1 2.1 2.1 5.7
41 3 -2 1 23.826 47.652 1.90681 503.6 24.0 23.5 5.7
42 2 -1 2 24.265 48.53 1.87434 68.0 3.2 3.2 5.7
43 3 0 0 24.645 49.291 1.84718 81.2 3.9 3.8 5.7
44 3 -1 1 24.706 49.413 1.84291 356.2 17.0 16.6 5.7
45 -1 1 2 24.746 49.492 1.84016 74.6 3.6 3.5 5.7
46 -2 -1 2 25.095 50.191 1.81615 30.7 1.5 1.4 5.7
47 -3 1 1 25.204 50.407 1.80886 52.9 2.5 2.5 5.8
48 -2 -2 1 25.443 50.886 1.79295 24.4 1.2 1.1 5.8
49 -3 0 1 25.567 51.134 1.78486 77.1 3.7 3.6 5.8
50 -1 -3 1 25.622 51.244 1.78128 61.8 2.9 2.9 5.8
51 3 -3 1 25.689 51.378 1.77695 79.6 3.8 3.7 5.8
52 2 1 1 25.767 51.535 1.77191 59.9 2.9 2.8 5.8
53 1 2 1 26.619 53.239 1.71914 72.1 3.4 3.3 5.8
54 -3 3 0 26.823 53.646 1.70704 82.9 3.9 3.8 5.8
55 -1 -3 2 27.139 54.277 1.68867 113.5 5.4 5.3 5.8
56 2 2 0 27.206 54.412 1.68481 62.9 3.0 2.9 5.8
57 -3 2 1 27.462 54.924 1.67032 295.7 14.1 13.7 5.8
58 0 -2 3 27.837 55.675 1.64955 61.7 2.9 2.9 5.8
59 2 0 2 28.196 56.392 1.63027 53.1 2.5 2.5 5.8
60 -1 3 1 28.428 56.856 1.61806 22.3 1.1 1.0 5.8
61 1 1 2 28.589 57.178 1.60969 191.4 9.1 8.8 5.8
62 3 -3 2 28.87 57.74 1.59537 34.8 1.7 1.6 5.8
63 -2 3 1 28.937 57.874 1.592 75.7 3.6 3.5 5.8
64 0 -4 1 28.975 57.95 1.59008 26.1 1.2 1.2 5.8
65 3 1 0 29.096 58.191 1.58406 120.2 5.7 5.5 5.8
66 1 -3 3 29.156 58.313 1.58105 59.1 2.8 2.7 5.8
67 0 -4 2 29.358 58.715 1.57116 136.4 6.5 6.3 5.8
68 0 -3 3 29.627 59.254 1.55816 249.4 11.9 11.5 5.8
69 -2 4 0 29.911 59.822 1.54472 68.6 3.3 3.2 5.8
70 1 -1 3 30.037 60.075 1.53882 108.5 5.2 5.0 5.8
71 -1 2 2 30.5 61.001 1.51766 172.8 8.2 7.9 5.8
72 -3 0 2 30.626 61.251 1.51206 72.9 3.5 3.3 5.8
73 -4 2 0 30.859 61.717 1.50176 197.9 9.4 9.1 5.8
74 2 -3 3 31.24 62.481 1.48522 27.0 1.3 1.2 5.8
75 3 -4 2 31.478 62.955 1.47516 77.7 3.7 3.6 5.9
76 0 0 3 31.571 63.141 1.47127 103.0 4.9 4.7 5.9
77 -1 0 3 31.649 63.298 1.468 233.4 11.1 10.7 5.9
78 -3 -1 2 31.899 63.799 1.45767 82.0 3.9 3.7 5.9
79 -2 -3 1 32.163 64.326 1.447 52.5 2.5 2.4 5.9
80 -3 4 0 32.329 64.659 1.44035 216.2 10.3 9.9 5.9
81 0 4 0 32.576 65.152 1.43063 73.6 3.5 3.4 5.9
82 2 2 1 32.859 65.718 1.41968 54.4 2.6 2.5 5.9
83 -2 -3 2 33.112 66.223 1.41007 80.0 3.8 3.6 5.9
84 4 -1 1 33.284 66.567 1.40361 75.0 3.6 3.4 5.9
85 2 -4 3 33.33 66.661 1.40187 213.9 10.2 9.7 5.9
86 -3 -2 1 33.509 67.018 1.39527 25.3 1.2 1.2 5.9
87 3 1 1 33.612 67.224 1.39149 30.9 1.5 1.4 5.9
88 -1 -4 1 33.661 67.322 1.38971 211.4 10.1 9.6 5.9
89 4 0 0 33.78 67.56 1.38539 31.3 1.5 1.4 5.9
90 2 -1 3 33.945 67.891 1.37943 100.6 4.8 4.6 5.9
91 2 -5 2 34.071 68.141 1.37497 80.4 3.8 3.6 5.9
92 -4 0 1 34.171 68.341 1.37144 201.2 9.6 9.1 5.9
93 2 -5 1 34.297 68.594 1.36701 36.8 1.8 1.7 5.9
94 -2 -2 3 34.352 68.703 1.36509 66.4 3.2 3.0 5.9
95 1 -5 1 34.915 69.829 1.34581 162.6 7.7 7.4 5.9
96 -3 2 2 34.987 69.974 1.34338 44.2 2.1 2.0 5.9
97 4 -4 1 35.116 70.231 1.33908 67.9 3.2 3.1 5.9
98 3 0 2 35.178 70.356 1.33701 201.0 9.6 9.1 5.9
99 -3 -2 2 35.378 70.756 1.33044 45.2 2.2 2.0 5.9
100 4 -3 2 35.425 70.851 1.32889 57.4 2.7 2.6 5.9
101 3 -5 1 36.035 72.07 1.30938 25.8 1.2 1.2 5.9
102 3 -5 2 36.177 72.354 1.30493 57.8 2.8 2.6 5.9
103 -2 4 1 36.435 72.869 1.29697 47.1 2.2 2.1 6.0
104 0 1 3 36.66 73.32 1.29012 25.1 1.2 1.1 6.0
105 3 -2 3 36.712 73.423 1.28855 95.4 4.5 4.3 6.0
106 -1 4 1 36.873 73.747 1.2837 41.3 2.0 1.9 6.0
107 0 -5 2 36.905 73.809 1.28276 30.7 1.5 1.4 6.0
108 -4 3 1 37.168 74.336 1.27498 36.7 1.7 1.6 6.0
109 -1 -4 3 37.313 74.626 1.27074 67.2 3.2 3.0 6.0
110 -2 3 2 37.919 75.838 1.25341 24.9 1.2 1.1 6.0
111 -4 1 2 38.316 76.631 1.2424 69.4 3.3 3.1 6.0
112 4 1 0 38.441 76.882 1.23897 27.5 1.3 1.2 6.0
113 0 -2 4 38.552 77.104 1.23597 42.8 2.0 1.9 6.0
114 1 -3 4 38.782 77.564 1.22978 72.3 3.4 3.2 6.0
115 -1 5 0 39.126 78.253 1.22066 47.9 2.3 2.1 6.0
116 0 -5 3 39.568 79.136 1.20925 38.7 1.8 1.7 6.0
117 -5 2 0 39.66 79.321 1.20689 26.2 1.2 1.2 6.0
118 1 1 3 39.741 79.481 1.20486 36.5 1.7 1.6 6.0
119 -1 -2 4 40.003 80.006 1.19827 85.2 4.1 3.8 6.0
120 -3 3 2 40.267 80.533 1.19175 65.4 3.1 2.9 6.1
121 -3 -3 1 40.303 80.607 1.19085 88.6 4.2 3.9 6.1
122 0 -1 4 40.381 80.762 1.18895 49.8 2.4 2.2 6.1
123 4 -5 2 40.494 80.987 1.18621 28.0 1.3 1.2 6.1
124 -4 2 2 40.531 81.063 1.18529 23.6 1.1 1.0 6.1
125 -5 3 0 40.62 81.241 1.18315 21.7 1.0 1.0 6.1
126 5 -2 1 40.694 81.388 1.18138 31.3 1.5 1.4 6.1
127 3 2 1 40.783 81.565 1.17926 72.0 3.4 3.2 6.1
128 2 -3 4 40.975 81.949 1.1747 37.2 1.8 1.6 6.1
129 -3 1 3 41.07 82.14 1.17245 96.9 4.6 4.3 6.1
130 2 -6 2 41.593 83.185 1.16035 41.9 2.0 1.8 6.1
131 -1 -5 2 41.664 83.329 1.15872 21.0 1.0 0.9 6.1
132 4 -3 3 42.023 84.046 1.15065 28.0 1.3 1.2 6.1
133 -5 1 1 42.06 84.12 1.14983 22.8 1.1 1.0 6.1
134 5 -4 1 42.22 84.439 1.14629 29.7 1.4 1.3 6.1
135 0 5 0 42.301 84.602 1.1445 30.0 1.4 1.3 6.1
136 -4 4 1 42.36 84.72 1.14321 23.3 1.1 1.0 6.1
137 2 -2 4 42.401 84.801 1.14232 31.1 1.5 1.4 6.1
138 -2 -4 3 43.083 86.166 1.1277 47.8 2.3 2.1 6.1
139 0 2 3 43.573 87.146 1.11752 33.0 1.6 1.4 6.2
140 -2 -2 4 43.664 87.327 1.11566 31.1 1.5 1.4 6.2
141 -2 -1 4 43.761 87.522 1.11368 37.0 1.8 1.6 6.2
142 3 -6 1 43.825 87.651 1.11238 75.4 3.6 3.3 6.2
143 1 -5 4 43.924 87.848 1.11039 98.4 4.7 4.3 6.2
144 5 0 0 44.028 88.055 1.10831 38.5 1.8 1.7 6.2
145 2 4 0 44.181 88.362 1.10525 39.5 1.9 1.7 6.2
146 0 0 4 44.272 88.544 1.10345 45.6 2.2 2.0 6.2
147 -4 -2 2 44.313 88.626 1.10264 72.8 3.5 3.2 6.2
148 1 -6 3 44.388 88.777 1.10116 54.6 2.6 2.4 6.2
149 4 -5 3 44.483 88.967 1.0993 57.3 2.7 2.5 6.2
150 2 1 3 44.977 89.954 1.08977 36.3 1.7 1.6 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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