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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TUNISITE
1
NaCa(2)Al(4)[CO(3)](4)(OH)(8)Cl
Tetragonal * P4/nmm Z = 2
R =0.059 NR =692
22 .10 .1992
Ref.Str.:
Effenberger H., Kluger F., Pertlik F., Zemann J. (1981)
* Tschermaks Min. Petr. Mitt., 28, 65-77
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 11.1983 alpha = 90.0
b = 11.1983 beta = 90.0
c = 6.5637 gamma = 90.0
Unit cell volume (cub. angs.) = 823.1
Molar volume ( cub.cm/mol.) = 247.89
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.25 0.937 2.55 Na = 1.00
2 0.0 0.0 0.0 2.56 Ca = 1.00
3 0.4048 0.5952 0.5 0.52 Al = 1.00
4 0.25 0.9069 0.5992 0.74 OH = 1.00
5 0.4388 0.4388 0.6072 0.77 OH = 1.00
6 0.25 0.514 0.1565 0.67 C = 1.00
7 0.4609 0.6497 0.7591 0.9 O = 1.00
8 0.25 0.4653 0.9819 1.26 O = 1.00
9 0.25 0.25 0.4686 2.46 Cl = 1.00
10 0.25 0.934 0.72 0.77 H = 1.00
11 0.391 0.391 0.577 2.21 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.25 0.937
2 2 0.0 0.0 0.0
3 3 0.4048 0.5952 0.5
4 4 0.25 0.9069 0.5992
5 5 0.4388 0.4388 0.6072
6 6 0.25 0.514 0.1565
7 7 0.4609 0.6497 0.7591
8 8 0.25 0.4653 0.9819
9 9 0.25 0.25 0.4686
10 10 0.25 0.934 0.72
11 11 0.391 0.391 0.577
12 2 0.5 0.0 0.0
13 2 0.5 0.5 0.0
14 2 0.0 0.5 0.0
15 3 0.9048 0.4048 0.5
16 3 0.0952 0.9048 0.5
17 3 0.5952 0.0952 0.5
18 4 0.5931 0.25 0.5992
19 4 0.25 0.5931 0.5992
20 4 0.9069 0.25 0.5992
21 5 0.0612 0.4388 0.6072
22 5 0.0612 0.0612 0.6072
23 5 0.4388 0.0612 0.6072
24 6 0.986 0.25 0.1565
25 6 0.25 0.986 0.1565
26 6 0.514 0.25 0.1565
27 7 0.8503 0.4609 0.7591
28 7 0.0391 0.8503 0.7591
29 7 0.6497 0.0391 0.7591
30 8 0.0347 0.25 0.9819
31 8 0.25 0.0347 0.9819
32 8 0.4653 0.25 0.9819
33 10 0.566 0.25 0.72
34 10 0.25 0.566 0.72
35 10 0.934 0.25 0.72
36 11 0.109 0.391 0.577
37 11 0.109 0.109 0.577
38 11 0.391 0.109 0.577
39 3 0.0952 0.5952 0.5
40 7 0.0391 0.6497 0.7591
41 3 0.5952 0.4048 0.5
42 3 0.4048 0.9048 0.5
43 3 0.9048 0.0952 0.5
44 7 0.6497 0.4609 0.7591
45 7 0.4609 0.8503 0.7591
46 7 0.8503 0.0391 0.7591
47 1 0.75 0.75 0.063
48 4 0.75 0.4069 0.4008
49 5 0.9388 0.9388 0.3928
50 6 0.75 0.014 0.8435
51 7 0.9609 0.1497 0.2409
52 8 0.75 0.9653 0.0181
53 9 0.75 0.75 0.5314
54 10 0.75 0.434 0.28
55 11 0.891 0.891 0.423
56 4 0.0931 0.75 0.4008
57 4 0.75 0.0931 0.4008
58 4 0.4069 0.75 0.4008
59 5 0.5612 0.9388 0.3928
60 5 0.5612 0.5612 0.3928
61 5 0.9388 0.5612 0.3928
62 6 0.486 0.75 0.8435
63 6 0.75 0.486 0.8435
64 6 0.014 0.75 0.8435
65 7 0.3503 0.9609 0.2409
66 7 0.5391 0.3503 0.2409
67 7 0.1497 0.5391 0.2409
68 8 0.5347 0.75 0.0181
69 8 0.75 0.5347 0.0181
70 8 0.9653 0.75 0.0181
71 10 0.066 0.75 0.28
72 10 0.75 0.066 0.28
73 10 0.434 0.75 0.28
74 11 0.609 0.891 0.423
75 11 0.609 0.609 0.423
76 11 0.891 0.609 0.423
77 7 0.5391 0.1497 0.2409
78 7 0.1497 0.9609 0.2409
79 7 0.9609 0.3503 0.2409
80 7 0.3503 0.5391 0.2409
X-ray density (g/cm cub.) = 2.54
MU (1/cm) = 107.607 Mass attenuation coefficient (cm**2/g) = 42.3
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na 3.348 5
2.4289 8
3.0744 9
2.4289 8
2.4289 8
2.4289 8
2 Ca 3.42 10
2.7544 5
2.3457 7
2.8289 8
2.8289 8
2.3457 7
2.7544 5
2.3457 7
2.8289 8
2.8289 8
2.3457 7
3 Al 2.856 6
1.9255 5
1.9129 7
1.8519 4
1.8519 4
1.9255 5
1.9129 7
4 OH 3.852 12
3.514 4
2.731 5
2.731 5
2.661 7
2.891 8
2.661 7
3.756 5
2.8054 4
2.8054 4
3.756 5
2.6755 7
2.6755 7
5 OH 3.852 12
2.5755 7
3.2568 8
3.1253 9
2.731 4
2.731 4
3.2568 8
2.5755 7
3.756 4
3.756 4
2.3954 5
2.8327 7
2.8327 7
6 C 2.412 3
1.269 8
1.2836 7
1.2836 7
7 O 3.804 10
2.5755 5
3.4613 8
2.661 4
2.99 7
2.2464 7
3.7385 9
2.6755 4
2.8327 5
2.1988 8
3.6151 7
8 O 3.804 9
3.2568 5
3.4613 7
2.891 4
3.2568 5
3.4097 8
3.4097 8
3.4613 7
2.1988 7
2.1988 7
9 Cl 4.344 24
3.9366 4
3.1253 5
4.143 8
4.0023 8
3.9366 4
3.9366 4
3.9366 4
3.1253 5
3.1253 5
3.1253 5
4.143 8
4.0023 8
4.143 8
4.0023 8
4.143 8
4.0023 8
3.7385 7
3.7385 7
3.7385 7
3.7385 7
3.7385 7
3.7385 7
3.7385 7
3.7385 7
10 H 2.172 2
0.849 4
2.0559 8
11 H 2.172 1
0.7825 5
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 1 1 0 5.582 11.165 0.063 208.38 4 17.9 39.4
2 0 0 1 6.739 13.479 0.076 142.26 2 48.9 100.6
3 1 0 1 7.818 15.636 0.088 105.14 8 18.1 40.7
4 2 0 0 7.907 15.815 0.089 102.73 4 109.7 730.4
5 1 1 1 8.768 17.536 0.099 83.14 8 43.8 188.0
6 2 0 1 10.418 20.836 0.117 58.26 8 26.2 47.2
7 2 1 1 11.155 22.31 0.126 50.54 16 31.0 114.6
8 2 2 0 11.219 22.437 0.126 49.94 4 10.5 3.3
9 3 1 0 12.563 25.127 0.141 39.4 8 107.3 535.5
10 2 2 1 13.133 26.266 0.147 35.89 8 30.1 38.5
11 0 0 2 13.574 27.149 0.152 33.46 2 138.1 188.3
12 3 0 1 13.733 27.465 0.154 32.65 8 29.5 33.6
13 1 0 2 14.157 28.314 0.159 30.6 8 20.6 15.3
14 3 1 1 14.309 28.619 0.16 29.91 16 52.4 194.3
15 1 1 2 14.718 29.437 0.165 28.17 8 36.5 44.2
16 2 0 2 15.787 31.573 0.177 24.23 8 26.1 19.5
17 3 2 1 15.925 31.849 0.178 23.78 16 12.6 9.0
18 4 0 0 15.97 31.941 0.179 23.63 4 102.7 147.0
19 2 1 2 16.297 32.594 0.182 22.62 16 70.5 265.6
20 3 3 0 16.968 33.935 0.189 20.73 4 19.6 4.7
21 4 0 1 17.405 34.81 0.194 19.61 8 147.3 502.3
22 2 2 2 17.75 35.5 0.198 18.79 8 93.2 192.8
23 4 1 1 17.874 35.749 0.199 18.5 16 52.5 120.6
24 4 2 0 17.916 35.831 0.2 18.41 8 11.0 2.6
25 3 0 2 18.211 36.423 0.203 17.76 8 2.7 0.2
26 3 3 1 18.333 36.667 0.204 17.5 8 27.8 16.0
27 3 1 2 18.663 37.326 0.208 16.83 16 32.7 42.4
28 4 2 1 19.223 38.446 0.214 15.76 16 62.1 143.6
29 3 2 2 19.966 39.932 0.222 14.49 16 20.7 14.7
30 5 1 0 20.532 41.065 0.228 13.61 8 18.9 5.7
31 0 0 3 20.614 41.227 0.229 13.5 2 3.1 0.0
32 1 0 3 21.022 42.043 0.233 12.92 8 52.1 41.4
33 4 0 2 21.202 42.403 0.235 12.67 8 55.6 46.2
34 4 3 1 21.309 42.618 0.236 12.53 16 22.7 15.2
35 5 0 1 21.309 42.618 0.236 12.53 8 106.2 166.9
36 1 1 3 21.423 42.847 0.237 12.38 8 18.0 4.8
37 4 1 2 21.601 43.201 0.239 12.15 16 33.0 31.3
38 5 1 1 21.706 43.413 0.24 12.02 16 17.5 8.7
39 3 3 2 21.994 43.987 0.243 11.67 8 28.5 11.2
40 2 0 3 22.209 44.418 0.245 11.42 8 35.2 16.7
41 2 1 3 22.594 45.188 0.249 10.98 16 53.2 73.5
42 4 2 2 22.764 45.528 0.251 10.8 16 42.4 45.9
43 5 2 1 22.865 45.731 0.252 10.69 16 31.4 24.9
44 4 4 0 22.899 45.798 0.253 10.65 4 100.8 64.0
45 5 3 0 23.646 47.292 0.26 9.91 8 14.3 2.4
46 2 2 3 23.719 47.437 0.261 9.84 8 22.4 5.8
47 4 4 1 23.98 47.96 0.264 9.6 8 51.3 29.9
48 3 0 3 24.084 48.169 0.265 9.5 8 13.1 1.9
49 6 0 0 24.375 48.751 0.268 9.25 4 90.3 44.5
50 3 1 3 24.446 48.893 0.269 9.19 16 59.8 77.6
51 4 3 2 24.606 49.213 0.27 9.05 16 0.9 0.0
52 5 0 2 24.606 49.213 0.27 9.05 8 19.2 3.9
53 5 3 1 24.702 49.404 0.271 8.97 16 0.8 0.0
54 5 1 2 24.963 49.925 0.274 8.76 16 56.1 65.2
55 6 0 1 25.409 50.818 0.279 8.41 8 139.6 193.5
56 3 2 3 25.509 51.017 0.28 8.34 16 39.8 31.2
57 6 1 1 25.757 51.514 0.282 8.16 16 15.2 4.4
58 6 2 0 25.788 51.575 0.282 8.13 8 26.6 6.8
59 5 2 2 26.01 52.019 0.285 7.98 16 57.1 61.5
60 4 0 3 26.54 53.08 0.29 7.62 8 85.8 66.2
61 6 2 1 26.781 53.563 0.292 7.46 16 33.4 19.7
62 4 1 3 26.878 53.755 0.293 7.4 16 4.9 0.4
63 4 4 2 27.027 54.055 0.295 7.31 8 129.7 145.1
64 5 4 1 27.117 54.234 0.296 7.25 16 15.5 4.1
65 3 3 3 27.212 54.425 0.297 7.2 8 51.6 22.6
66 5 3 2 27.692 55.383 0.302 6.92 16 45.5 33.9
67 4 2 3 27.874 55.747 0.303 6.82 16 76.9 95.2
68 0 0 4 27.997 55.993 0.305 6.75 2 130.8 34.1
69 1 0 4 28.322 56.645 0.308 6.57 8 29.6 6.8
70 6 0 2 28.345 56.691 0.308 6.56 8 88.2 60.3
71 6 3 1 28.432 56.864 0.309 6.52 16 26.2 10.5
72 1 1 4 28.646 57.291 0.311 6.41 8 4.7 0.2
73 6 1 2 28.668 57.337 0.311 6.39 16 7.6 0.9
74 5 5 0 29.103 58.207 0.316 6.18 4 113.2 46.8
75 7 1 0 29.103 58.207 0.316 6.18 8 8.7 0.6
76 2 0 4 29.285 58.571 0.318 6.09 8 50.4 18.3
77 4 3 3 29.484 58.967 0.319 6.0 16 16.8 4.0
78 5 0 3 29.484 58.967 0.319 6.0 8 10.9 0.8
79 2 1 4 29.602 59.204 0.321 5.95 16 16.0 3.6
80 6 2 2 29.624 59.249 0.321 5.94 16 8.1 0.9
81 7 0 1 29.709 59.418 0.322 5.9 8 34.0 8.1
82 6 4 0 29.737 59.474 0.322 5.89 8 50.3 17.6
83 5 1 3 29.799 59.598 0.323 5.86 16 17.9 4.5
84 5 4 2 29.939 59.878 0.324 5.8 16 24.2 8.0
85 5 5 1 30.023 60.045 0.325 5.76 8 4.5 0.1
86 7 1 1 30.023 60.045 0.325 5.76 16 35.4 17.1
87 2 2 4 30.54 61.08 0.33 5.55 8 23.3 3.6
88 6 4 1 30.645 61.289 0.331 5.51 16 1.5 0.0
89 5 2 3 30.733 61.466 0.332 5.47 16 4.0 0.2
90 3 0 4 30.849 61.697 0.333 5.43 8 29.2 5.5
91 7 2 1 30.953 61.906 0.334 5.39 16 19.0 4.6
92 3 1 4 31.156 62.311 0.336 5.31 16 56.7 40.4
93 6 3 2 31.177 62.355 0.336 5.3 16 7.7 0.7
94 7 3 0 31.591 63.182 0.34 5.15 8 57.9 20.4
95 4 4 3 31.651 63.302 0.341 5.13 8 7.3 0.3
96 3 2 4 32.067 64.133 0.345 4.98 16 2.7 0.1
97 5 3 3 32.255 64.509 0.346 4.92 16 16.8 3.3
98 7 0 2 32.388 64.777 0.348 4.88 8 5.1 0.1
99 7 3 1 32.469 64.937 0.348 4.85 16 77.9 69.6
100 5 5 2 32.687 65.375 0.351 4.78 8 1.3 0.0
101 7 1 2 32.687 65.375 0.351 4.78 16 47.1 25.0
102 6 0 3 32.852 65.705 0.352 4.73 8 63.7 22.6
103 4 0 4 32.964 65.928 0.353 4.7 8 2.4 0.0
104 6 1 3 33.149 66.298 0.355 4.64 16 15.7 2.7
105 4 1 4 33.26 66.52 0.356 4.61 16 41.2 18.5
106 6 4 2 33.281 66.562 0.356 4.6 16 36.4 14.4
107 6 5 1 33.36 66.72 0.357 4.58 16 4.1 0.2
108 8 0 0 33.386 66.773 0.357 4.57 4 67.9 12.4
109 3 3 4 33.555 67.11 0.359 4.52 8 107.2 61.3
110 7 2 2 33.576 67.152 0.359 4.52 16 14.8 2.3
111 6 2 3 34.031 68.063 0.363 4.39 16 36.8 14.0
112 4 2 4 34.141 68.282 0.364 4.36 16 22.2 5.1
113 8 0 1 34.24 68.48 0.365 4.34 8 47.1 11.4
114 5 4 3 34.323 68.646 0.366 4.31 16 1.9 0.0
115 7 4 1 34.531 69.061 0.368 4.26 16 2.3 0.1
116 8 1 1 34.531 69.061 0.368 4.26 16 4.9 0.2
117 8 2 0 34.557 69.113 0.368 4.25 8 22.9 2.6
118 7 3 2 35.032 70.064 0.373 4.14 16 56.5 31.2
119 8 2 1 35.397 70.793 0.376 4.05 16 54.3 28.2
120 6 3 3 35.479 70.957 0.377 4.03 16 6.3 0.4
121 4 3 4 35.586 71.172 0.378 4.01 16 17.6 2.9
122 5 0 4 35.586 71.172 0.378 4.01 8 4.3 0.1
123 6 6 0 35.709 71.417 0.379 3.98 4 111.8 29.4
124 5 1 4 35.872 71.744 0.38 3.95 16 5.1 0.2
125 6 5 2 35.892 71.785 0.381 3.94 16 3.3 0.1
126 0 0 5 35.928 71.857 0.381 3.93 2 44.7 2.3
127 1 0 5 36.213 72.426 0.383 3.87 8 2.5 0.0
128 7 5 0 36.279 72.558 0.384 3.86 8 24.7 2.8
129 1 1 5 36.497 72.994 0.386 3.82 8 0.6 0.0
130 6 6 1 36.537 73.074 0.386 3.81 8 57.4 14.8
131 7 0 3 36.618 73.237 0.387 3.79 8 7.1 0.2
132 5 2 4 36.724 73.449 0.388 3.77 16 21.9 4.3
133 8 0 2 36.744 73.489 0.388 3.77 8 52.1 12.1
134 8 3 1 36.82 73.64 0.389 3.75 16 4.8 0.2
135 5 5 3 36.901 73.802 0.39 3.74 8 17.0 1.3
136 7 1 3 36.901 73.802 0.39 3.74 16 2.1 0.0
137 7 4 2 37.027 74.054 0.391 3.71 16 18.7 3.1
138 8 1 2 37.027 74.054 0.391 3.71 16 21.0 3.9
139 2 0 5 37.062 74.125 0.391 3.71 8 29.9 3.9
140 7 5 1 37.102 74.205 0.392 3.7 16 17.7 2.7
141 2 1 5 37.344 74.688 0.394 3.66 16 2.8 0.1
142 6 4 3 37.464 74.928 0.395 3.64 16 6.0 0.3
143 4 4 4 37.569 75.139 0.396 3.62 8 58.3 14.5
144 7 2 3 37.744 75.489 0.397 3.59 16 0.0 0.0
145 8 2 2 37.869 75.738 0.398 3.57 16 10.7 1.0
146 8 4 0 37.969 75.938 0.399 3.55 8 60.3 15.2
147 5 3 4 38.129 76.258 0.401 3.52 16 21.1 3.7
148 2 2 5 38.184 76.368 0.401 3.51 8 7.7 0.2
149 3 0 5 38.462 76.925 0.404 3.47 8 5.8 0.1
150 9 1 0 38.527 77.053 0.404 3.46 8 29.9 3.6
151 6 0 4 38.686 77.371 0.406 3.44 8 13.4 0.7
152 3 1 5 38.74 77.481 0.406 3.43 16 39.6 12.7
153 8 4 1 38.78 77.559 0.407 3.42 16 43.6 15.3
154 6 1 4 38.963 77.926 0.408 3.39 16 6.0 0.3
155 6 6 2 38.983 77.966 0.408 3.39 8 86.6 30.0
156 9 0 1 39.057 78.114 0.409 3.38 8 8.8 0.3
157 7 3 3 39.136 78.273 0.41 3.37 16 63.0 31.6
158 8 3 2 39.26 78.52 0.411 3.35 16 27.1 5.8
159 9 1 1 39.334 78.668 0.411 3.34 16 20.3 3.3
160 7 5 2 39.536 79.072 0.413 3.31 16 16.4 2.1
161 3 2 5 39.571 79.142 0.414 3.31 16 27.4 5.9
162 6 2 4 39.792 79.585 0.415 3.28 16 33.2 8.5
163 6 5 3 39.965 79.929 0.417 3.26 16 39.3 11.9
164 5 4 4 40.068 80.136 0.418 3.25 16 29.1 6.5
165 7 6 1 40.161 80.322 0.419 3.23 16 13.8 1.5
166 9 2 1 40.161 80.322 0.419 3.23 16 34.8 9.3
167 4 0 5 40.397 80.794 0.421 3.21 8 68.9 18.0
168 4 1 5 40.671 81.343 0.423 3.17 16 5.9 0.3
169 9 3 0 40.735 81.469 0.424 3.17 8 20.6 1.6
170 8 0 3 40.789 81.577 0.424 3.16 8 4.3 0.1
171 3 3 5 40.945 81.891 0.425 3.14 8 62.5 14.5
172 7 4 3 41.062 82.125 0.426 3.13 16 36.7 10.0
173 8 1 3 41.062 82.125 0.426 3.13 16 19.1 2.7
174 6 3 4 41.165 82.33 0.427 3.12 16 0.4 0.0
175 8 4 2 41.184 82.369 0.427 3.12 16 24.1 4.3
176 8 5 1 41.258 82.515 0.428 3.11 16 16.2 1.9
177 9 0 2 41.458 82.916 0.43 3.09 8 0.8 0.0
178 4 2 5 41.492 82.984 0.43 3.09 16 53.1 20.6
179 9 3 1 41.531 83.062 0.43 3.08 16 15.4 1.7
180 9 1 2 41.731 83.462 0.432 3.06 16 63.6 29.2
181 8 2 3 41.882 83.764 0.433 3.05 16 30.4 6.6
182 7 0 4 42.257 84.513 0.436 3.02 8 26.1 2.4
183 5 5 4 42.529 85.058 0.439 2.99 8 45.2 7.2
184 7 1 4 42.529 85.058 0.439 2.99 16 4.4 0.1
185 7 6 2 42.548 85.096 0.439 2.99 16 13.1 1.2
186 9 2 2 42.548 85.096 0.439 2.99 16 12.2 1.1
187 4 3 5 42.854 85.709 0.441 2.97 16 18.5 2.4
188 5 0 5 42.854 85.709 0.441 2.97 8 39.9 5.6
189 7 7 0 42.917 85.834 0.442 2.96 4 50.4 4.4
190 6 6 3 42.971 85.941 0.442 2.96 8 6.1 0.1
191 6 4 4 43.073 86.145 0.443 2.95 16 52.5 19.2
192 5 1 5 43.126 86.252 0.444 2.94 16 0.2 0.0
193 8 3 3 43.242 86.485 0.445 2.94 16 26.1 4.7
194 7 2 4 43.344 86.689 0.446 2.93 16 10.8 0.8
195 9 4 1 43.436 86.873 0.446 2.92 16 18.3 2.3
196 8 6 0 43.461 86.921 0.446 2.92 8 6.5 0.1
197 10 0 0 43.461 86.921 0.446 2.92 4 11.7 0.2
198 7 5 3 43.514 87.028 0.447 2.92 16 5.8 0.2
199 8 5 2 43.635 87.27 0.448 2.91 16 26.8 4.9
200 7 7 1 43.708 87.415 0.449 2.9 8 26.4 2.4
201 9 3 2 43.906 87.813 0.45 2.89 16 26.8 4.9
202 5 2 5 43.941 87.881 0.45 2.89 16 19.5 2.6
203 8 6 1 44.25 88.5 0.453 2.87 16 30.0 6.1
204 10 0 1 44.25 88.5 0.453 2.87 8 22.8 1.8
205 10 1 1 44.521 89.043 0.455 2.85 16 6.5 0.3
206 10 2 0 44.546 89.091 0.455 2.85 8 7.3 0.2
207 7 3 4 44.701 89.401 0.457 2.84 16 14.2 1.4
208 4 4 5 44.754 89.508 0.457 2.84 8 15.9 0.8
209 0 0 6 44.759 89.518 0.457 2.84 2 30.9 0.8
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 1 1 0 5.582 11.165 7.91839 39.4 5.4 5.4 5.6
2 0 0 1 6.739 13.479 6.5637 100.6 13.8 13.8 5.6
3 1 0 1 7.818 15.636 5.66267 40.7 5.6 5.6 5.6
4 2 0 0 7.907 15.815 5.59915 730.4 100.0 100.0 5.6
5 1 1 1 8.768 17.536 5.05333 188.0 25.7 25.7 5.6
6 2 0 1 10.418 20.836 4.2598 47.2 6.5 6.4 5.6
7 2 1 1 11.155 22.31 3.98147 114.6 15.7 15.6 5.6
8 3 1 0 12.563 25.127 3.54121 535.5 73.3 72.8 5.6
9 2 2 1 13.133 26.266 3.39019 38.5 5.3 5.2 5.6
10 0 0 2 13.574 27.149 3.28185 188.3 25.8 25.6 5.6
11 3 0 1 13.733 27.465 3.24476 33.6 4.6 4.6 5.6
12 1 0 2 14.157 28.314 3.14939 15.3 2.1 2.1 5.6
13 3 1 1 14.309 28.619 3.11656 194.3 26.6 26.4 5.6
14 1 1 2 14.718 29.437 3.03177 44.2 6.1 6.0 5.6
15 2 0 2 15.787 31.573 2.83134 19.5 2.7 2.6 5.6
16 3 2 1 15.925 31.849 2.80742 9.0 1.2 1.2 5.6
17 4 0 0 15.97 31.941 2.79957 147.0 20.1 19.9 5.6
18 2 1 2 16.297 32.594 2.74496 265.6 36.4 35.9 5.6
19 4 0 1 17.405 34.81 2.57512 502.3 68.8 67.8 5.7
20 2 2 2 17.75 35.5 2.52666 192.8 26.4 26.0 5.7
21 4 1 1 17.874 35.749 2.50962 120.6 16.5 16.3 5.7
22 3 3 1 18.333 36.667 2.44888 16.0 2.2 2.1 5.7
23 3 1 2 18.663 37.326 2.40709 42.4 5.8 5.7 5.7
24 4 2 1 19.223 38.446 2.33955 143.6 19.7 19.3 5.7
25 3 2 2 19.966 39.932 2.25582 14.7 2.0 2.0 5.7
26 1 0 3 21.022 42.043 2.1473 41.4 5.7 5.6 5.7
27 4 0 2 21.202 42.403 2.1299 46.2 6.3 6.2 5.7
28 5 0 1 21.309 42.618 2.11966 182.1 24.9 24.4 5.7
29 4 1 2 21.601 43.201 2.09239 31.3 4.3 4.2 5.7
30 5 1 1 21.706 43.413 2.08268 8.7 1.2 1.2 5.7
31 3 3 2 21.994 43.987 2.05679 11.2 1.5 1.5 5.7
32 2 0 3 22.209 44.418 2.03785 16.7 2.3 2.2 5.7
33 2 1 3 22.594 45.188 2.00492 73.5 10.1 9.8 5.7
34 4 2 2 22.764 45.528 1.99073 45.9 6.3 6.1 5.7
35 5 2 1 22.865 45.731 1.98236 24.9 3.4 3.3 5.7
36 4 4 0 22.899 45.798 1.9796 64.0 8.8 8.5 5.7
37 4 4 1 23.98 47.96 1.89528 29.9 4.1 4.0 5.7
38 6 0 0 24.375 48.751 1.86638 44.5 6.1 5.9 5.7
39 3 1 3 24.446 48.893 1.8613 77.6 10.6 10.3 5.7
40 5 1 2 24.963 49.925 1.8252 65.2 8.9 8.7 5.7
41 6 0 1 25.409 50.818 1.79522 193.5 26.5 25.7 5.8
42 3 2 3 25.509 51.017 1.78865 31.2 4.3 4.1 5.8
43 5 2 2 26.01 52.019 1.75654 61.5 8.4 8.1 5.8
44 4 0 3 26.54 53.08 1.7239 66.2 9.1 8.8 5.8
45 6 2 1 26.781 53.563 1.7095 19.7 2.7 2.6 5.8
46 4 4 2 27.027 54.055 1.6951 145.1 19.9 19.2 5.8
47 3 3 3 27.212 54.425 1.68444 22.6 3.1 3.0 5.8
48 5 3 2 27.692 55.383 1.65754 33.9 4.6 4.5 5.8
49 4 2 3 27.874 55.747 1.64758 95.2 13.0 12.5 5.8
50 0 0 4 27.997 55.993 1.64093 34.1 4.7 4.5 5.8
51 6 0 2 28.345 56.691 1.62238 67.1 9.2 8.8 5.8
52 6 3 1 28.432 56.864 1.61784 10.5 1.4 1.4 5.8
53 5 5 0 29.103 58.207 1.58368 47.3 6.5 6.2 5.8
54 2 0 4 29.285 58.571 1.57469 18.3 2.5 2.4 5.8
55 6 4 0 29.737 59.474 1.55292 25.7 3.5 3.4 5.8
56 5 4 2 29.939 59.878 1.54341 8.0 1.1 1.0 5.8
57 7 1 1 30.023 60.045 1.5395 17.1 2.3 2.2 5.8
58 3 1 4 31.156 62.311 1.48885 41.1 5.6 5.4 5.8
59 7 3 0 31.591 63.182 1.47041 20.4 2.8 2.7 5.9
60 7 3 1 32.469 64.937 1.43485 69.6 9.5 9.1 5.9
61 7 1 2 32.687 65.375 1.4263 25.0 3.4 3.3 5.9
62 6 0 3 32.852 65.705 1.41993 22.6 3.1 2.9 5.9
63 4 1 4 33.26 66.52 1.40449 32.9 4.5 4.3 5.9
64 8 0 0 33.386 66.773 1.39979 12.4 1.7 1.6 5.9
65 3 3 4 33.555 67.11 1.39357 63.7 8.7 8.3 5.9
66 6 2 3 34.031 68.063 1.37636 14.0 1.9 1.8 5.9
67 8 0 1 34.24 68.48 1.369 11.4 1.6 1.5 5.9
68 7 3 2 35.032 70.064 1.34188 31.2 4.3 4.0 5.9
69 8 2 1 35.397 70.793 1.32983 28.2 3.9 3.6 5.9
70 6 6 0 35.709 71.417 1.31973 29.4 4.0 3.8 5.9
71 6 6 1 36.537 73.074 1.29384 14.8 2.0 1.9 6.0
72 8 0 2 36.744 73.489 1.28756 16.3 2.2 2.1 6.0
73 4 4 4 37.569 75.139 1.26333 14.5 2.0 1.9 6.0
74 8 4 0 37.969 75.938 1.25201 15.2 2.1 1.9 6.0
75 3 1 5 38.74 77.481 1.23089 12.7 1.7 1.6 6.0
76 8 4 1 38.78 77.559 1.22983 15.3 2.1 1.9 6.0
77 6 6 2 38.983 77.966 1.22444 30.0 4.1 3.8 6.0
78 7 3 3 39.136 78.273 1.22041 31.6 4.3 4.0 6.0
79 6 2 4 39.792 79.585 1.20355 8.5 1.2 1.1 6.0
80 6 5 3 39.965 79.929 1.19923 11.9 1.6 1.5 6.0
81 9 2 1 40.161 80.322 1.19435 10.7 1.5 1.4 6.0
82 4 0 5 40.397 80.794 1.18856 18.0 2.5 2.3 6.1
83 3 3 5 40.945 81.891 1.17539 14.5 2.0 1.8 6.1
84 7 4 3 41.062 82.125 1.17263 12.7 1.7 1.6 6.1
85 4 2 5 41.492 82.984 1.16265 20.6 2.8 2.6 6.1
86 9 1 2 41.731 83.462 1.15722 29.2 4.0 3.7 6.1
87 5 5 4 42.529 85.058 1.13953 9.6 1.3 1.2 6.1
88 5 0 5 42.854 85.709 1.13253 8.0 1.1 1.0 6.1
89 6 4 4 43.073 86.145 1.12791 19.2 2.6 2.4 6.1
90 8 6 1 44.25 88.5 1.10388 7.9 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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