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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OMPHACITE
3, td-omphacite, f-pyroxenes, sf-Ca-Na-pyroxenes, s-augite
(Ca,Na)(Mg,Al,Fe)Si(2)O(6)
Monoclinic P 2 Z = 4
R =0.08 NR =830
13 .8 .1991
Ref.Str.:
Clark J.R., Papike J.J. (1968)
* Amer. Mineral., 53, 840-868
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.556 alpha = 90.0
b = 8.762 beta = 106.87
c = 5.245 gamma = 90.0
Unit cell volume (cub. angs.) = 420.26
Molar volume ( cub.cm/mol.) = 63.29
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.289 0.0972 0.9774 0.0 Si = 1.00
2 0.2881 0.9135 0.482 0.0 Si = 1.00
3 0.2137 0.588 0.0196 0.0 Si = 1.00
4 0.2103 0.4027 0.5232 0.0 Si = 1.00
5 0.112 0.088 0.864 0.0 O = 1.00
6 0.11 0.922 0.405 0.0 O = 1.00
7 0.386 0.567 0.103 0.0 O = 1.00
8 0.385 0.411 0.62 0.0 O = 1.00
9 0.0 0.1002 0.5 0.0 Al = 0.95, Fe = 0.05
10 0.0 0.9122 0.0 0.0 Mg = 0.81, Fe = 0.19
11 0.5 0.4045 0.0 0.0 Al = 0.82, Fe = 0.18
12 0.5 0.5957 0.5 0.0 Mg = 0.8 , Fe = 0.2
13 0.0 0.3036 0.0 0.0 Na = 0.64, Ca = 0.36
14 0.0 0.7017 0.5 0.0 Na = 0.36, Ca = 0.64
15 0.5 0.8009 0.0 0.0 Na = 0.03, Ca = 0.97
16 0.5 0.1996 0.5 0.0 Na = 0.64, Ca = 0.36
17 0.364 0.263 0.066 0.0 O = 1.00
18 0.347 0.747 0.551 0.0 O = 1.00
19 0.133 0.749 0.939 0.0 O = 1.00
20 0.135 0.244 0.446 0.0 O = 1.00
21 0.36 0.022 0.757 0.0 O = 1.00
22 0.35 0.994 0.252 0.0 O = 1.00
23 0.154 0.515 0.255 0.0 O = 1.00
24 0.147 0.489 0.75 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.289 0.0972 0.9774
2 2 0.2881 0.9135 0.482
3 3 0.2137 0.588 0.0196
4 4 0.2103 0.4027 0.5232
5 5 0.112 0.088 0.864
6 6 0.11 0.922 0.405
7 7 0.386 0.567 0.103
8 8 0.385 0.411 0.62
9 9 0.0 0.1002 0.5
10 10 0.0 0.9122 0.0
11 11 0.5 0.4045 0.0
12 12 0.5 0.5957 0.5
13 13 0.0 0.3036 0.0
14 14 0.0 0.7017 0.5
15 15 0.5 0.8009 0.0
16 16 0.5 0.1996 0.5
17 17 0.364 0.263 0.066
18 18 0.347 0.747 0.551
19 19 0.133 0.749 0.939
20 20 0.135 0.244 0.446
21 21 0.36 0.022 0.757
22 22 0.35 0.994 0.252
23 23 0.154 0.515 0.255
24 24 0.147 0.489 0.75
25 1 0.711 0.0972 0.0226
26 2 0.7119 0.9135 0.518
27 3 0.7863 0.588 0.9804
28 4 0.7897 0.4027 0.4768
29 5 0.888 0.088 0.136
30 6 0.89 0.922 0.595
31 7 0.614 0.567 0.897
32 8 0.615 0.411 0.38
33 17 0.636 0.263 0.934
34 18 0.653 0.747 0.449
35 19 0.867 0.749 0.061
36 20 0.865 0.244 0.554
37 21 0.64 0.022 0.243
38 22 0.65 0.994 0.748
39 23 0.846 0.515 0.745
40 24 0.853 0.489 0.25
X-ray density (g/cm cub.) = 3.4
MU (1/cm) = 237.014 Mass attenuation coefficient (cm**2/g) = 69.615
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Si 2.1 4
1.624 5
1.6269 17
1.6389 21
1.6567 22
2 Si 2.1 4
1.6329 6
1.5678 18
1.6974 21
1.6483 22
3 Si 2.1 4
1.5869 7
1.6044 19
1.6333 23
1.6233 24
4 Si 2.1 4
1.5994 8
1.564 20
1.6725 23
1.6644 24
5 O 3.264 10
3.1936 6
2.808 6
2.7914 17
2.9953 19
2.6463 20
2.6529 21
2.703 22
2.8965 5
2.621 6
2.8028 20
6 O 3.264 11
2.808 5
3.1936 5
2.6571 18
3.1358 19
2.938 19
2.8344 20
2.7062 21
2.7148 22
2.621 5
2.5747 6
2.9178 19
7 O 3.264 11
3.0392 8
2.8761 8
2.6745 17
2.9421 18
3.2222 18
2.8144 19
2.6046 23
2.5801 24
2.6983 7
2.6311 8
3.0989 18
8 O 3.264 11
2.8761 7
3.0392 7
2.7325 17
3.1348 17
2.9755 18
2.7232 20
2.6297 23
2.6466 24
2.6311 7
2.8321 8
2.8026 17
9 Al ,Fe 2.592 6
1.9016 5
2.0236 6
1.8826 20
1.9016 5
2.0236 6
1.8826 20
10 Mg ,Fe 2.592 6
2.1143 5
2.0805 6
1.9996 19
2.1143 5
2.0805 6
1.9996 19
11 Al ,Fe 2.592 6
1.9615 7
1.9779 8
1.8992 17
1.9615 7
1.9779 8
1.8992 17
12 Mg ,Fe 2.592 6
2.0662 7
2.1504 8
2.0478 18
2.0662 7
2.1504 8
2.0478 18
13 Na ,Ca 2.88 8
2.3803 5
2.3786 20
2.4986 23
2.7204 24
2.3803 5
2.3786 20
2.4986 23
2.7204 24
14 Na ,Ca 2.88 8
2.3202 6
2.3217 19
2.7551 23
2.4692 24
2.3202 6
2.3217 19
2.7551 23
2.4692 24
15 Na ,Ca 2.88 8
2.4536 7
2.4307 18
2.4855 21
2.7864 22
2.4536 7
2.4307 18
2.4855 21
2.7864 22
16 Na ,Ca 2.88 8
2.3316 8
2.3371 17
2.6599 21
2.431 22
2.3316 8
2.3371 17
2.6599 21
2.431 22
17 O 3.264 9
2.7914 5
2.6745 7
3.1348 8
2.7325 8
2.6554 21
2.5692 22
2.9956 24
2.8026 8
2.8775 17
18 O 3.264 9
2.6571 6
3.2222 7
2.9421 7
2.9755 8
2.6289 21
2.6777 22
2.8779 23
3.0989 7
3.1217 18
19 O 3.264 9
2.9953 5
2.938 6
3.1358 6
2.8144 7
3.1028 22
2.6073 23
2.5035 24
2.9178 6
2.7955 19
20 O 3.264 8
2.6463 5
2.8344 6
2.7232 8
3.0053 21
2.6039 23
2.6566 24
2.8028 5
2.7975 20
21 O 3.264 9
2.6529 5
2.7062 6
2.6554 17
2.6289 18
3.0053 20
2.637 22
2.634 22
3.1142 21
2.7961 22
22 O 3.264 8
2.703 5
2.7148 6
2.5692 17
2.6777 18
3.1028 19
2.634 21
2.637 21
2.7961 21
23 O 3.264 8
2.6046 7
2.6297 8
2.8779 18
2.6073 19
2.6039 20
2.6264 24
2.6399 24
2.8779 24
24 O 3.264 9
2.5801 7
2.6466 8
2.9956 17
2.5035 19
2.6566 20
2.6399 23
2.6264 23
2.8779 23
3.2395 24
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 5.613 11.226 0.055 206.08 2 3.6 3.0
2 0 1 0 5.859 11.718 0.057 188.95 2 1.9 0.8
3 1 1 0 8.128 16.255 0.079 97.11 4 11.0 26.4
4 1 0 -1 10.175 20.35 0.099 61.17 2 13.5 12.6
5 0 0 1 10.265 20.53 0.1 60.07 2 1.8 0.2
6 2 0 0 11.281 22.562 0.109 49.37 2 4.6 1.2
7 1 1 -1 11.773 23.545 0.114 45.16 4 12.6 16.3
8 0 2 0 11.781 23.562 0.114 45.1 2 40.7 84.5
9 0 1 1 11.851 23.703 0.115 44.54 4 3.4 1.2
10 2 1 0 12.748 25.495 0.123 38.21 4 5.7 2.8
11 2 0 -1 12.894 25.787 0.125 37.31 2 2.8 0.3
12 1 2 0 13.085 26.169 0.127 36.17 4 4.7 1.8
13 1 0 1 13.109 26.218 0.127 36.02 2 7.4 2.2
14 2 1 -1 14.204 28.409 0.137 30.39 4 5.0 1.7
15 1 1 1 14.402 28.804 0.139 29.5 4 1.6 0.2
16 1 2 -1 15.663 31.327 0.151 24.64 4 7.2 2.9
17 0 2 1 15.724 31.448 0.151 24.44 4 33.6 62.6
18 2 2 0 16.425 32.85 0.158 22.24 4 55.0 152.4
19 3 0 0 17.064 34.127 0.164 20.47 2 0.8 0.0
20 3 0 -1 17.207 34.414 0.165 20.1 2 7.7 1.3
21 2 0 1 17.483 34.967 0.168 19.42 2 8.9 1.7
22 2 2 -1 17.605 35.21 0.169 19.13 4 145.6 917.9
23 1 2 1 17.768 35.536 0.171 18.74 4 5.6 1.4
24 0 3 0 17.834 35.667 0.171 18.59 2 5.0 0.5
25 3 1 0 18.1 36.201 0.174 18.0 4 88.0 315.4
26 3 1 -1 18.236 36.473 0.175 17.7 4 79.3 252.0
27 2 1 1 18.5 36.999 0.177 17.15 4 5.0 1.0
28 1 3 0 18.753 37.506 0.18 16.65 4 6.5 1.6
29 1 0 -2 19.945 39.89 0.191 14.52 2 2.6 0.1
30 2 0 -2 20.69 41.38 0.197 13.38 2 31.6 15.1
31 1 3 -1 20.705 41.409 0.198 13.36 4 84.9 218.2
32 0 3 1 20.752 41.504 0.198 13.3 4 10.5 3.4
33 1 1 -2 20.859 41.717 0.199 13.14 4 5.7 1.0
34 0 0 2 20.88 41.76 0.199 13.11 2 159.8 379.3
35 3 2 0 20.945 41.89 0.2 13.02 4 2.2 0.1
36 3 2 -1 21.066 42.131 0.201 12.86 4 4.5 0.6
37 2 2 1 21.299 42.599 0.203 12.54 4 112.7 360.5
38 2 3 0 21.309 42.618 0.203 12.53 4 1.6 0.1
39 2 1 -2 21.578 43.156 0.206 12.18 4 7.7 1.6
40 0 1 2 21.761 43.523 0.207 11.95 4 8.7 2.0
41 2 3 -1 22.267 44.534 0.212 11.35 4 7.8 1.6
42 4 0 -1 22.331 44.661 0.212 11.28 2 2.8 0.1
43 1 3 1 22.401 44.803 0.213 11.2 4 13.7 4.8
44 3 0 1 22.643 45.285 0.215 10.93 2 1.0 0.0
45 3 0 -2 22.981 45.962 0.218 10.57 2 3.8 0.2
46 4 0 0 23.032 46.064 0.219 10.52 2 14.9 2.6
47 4 1 -1 23.168 46.336 0.22 10.38 4 6.9 1.1
48 1 0 2 23.329 46.659 0.221 10.22 2 3.0 0.1
49 1 2 -2 23.425 46.85 0.222 10.12 4 6.8 1.1
50 3 1 1 23.471 46.942 0.223 10.08 4 73.5 123.2
51 3 1 -2 23.8 47.601 0.226 9.76 4 2.6 0.2
52 4 1 0 23.85 47.7 0.226 9.72 4 9.3 1.9
53 2 2 -2 24.083 48.166 0.228 9.5 4 18.6 7.4
54 0 4 0 24.1 48.201 0.228 9.49 2 6.9 0.5
55 1 1 2 24.14 48.279 0.229 9.45 4 73.9 117.1
56 0 2 2 24.252 48.503 0.23 9.35 4 60.1 76.5
57 1 4 0 24.827 49.655 0.235 8.87 4 13.6 3.7
58 3 3 0 25.096 50.192 0.237 8.65 4 57.7 65.3
59 3 3 -1 25.201 50.402 0.238 8.57 4 90.8 160.2
60 2 3 1 25.405 50.809 0.24 8.42 4 5.8 0.7
61 4 2 -1 25.552 51.104 0.241 8.31 4 64.8 79.0
62 3 2 1 25.834 51.668 0.244 8.1 4 11.4 2.4
63 3 2 -2 26.141 52.282 0.246 7.89 4 4.7 0.4
64 4 2 0 26.188 52.375 0.247 7.85 4 19.6 6.8
65 1 4 -1 26.418 52.835 0.249 7.7 4 4.2 0.3
66 0 4 1 26.457 52.914 0.249 7.67 4 95.7 159.0
67 1 2 2 26.458 52.917 0.249 7.67 4 4.4 0.3
68 4 0 -2 26.505 53.011 0.249 7.64 2 104.4 94.3
69 2 4 0 26.922 53.844 0.253 7.38 4 7.4 0.9
70 2 0 2 26.976 53.951 0.254 7.34 2 80.2 53.4
71 4 1 -2 27.246 54.491 0.256 7.18 4 4.8 0.4
72 1 3 -2 27.285 54.571 0.256 7.15 4 53.6 46.5
73 2 1 2 27.707 55.415 0.26 6.91 4 5.0 0.4
74 2 4 -1 27.731 55.463 0.26 6.89 4 35.8 20.0
75 1 4 1 27.846 55.692 0.261 6.83 4 10.3 1.6
76 2 3 -2 27.877 55.753 0.261 6.81 4 2.0 0.1
77 5 0 -1 27.996 55.992 0.262 6.75 2 2.7 0.1
78 0 3 2 28.029 56.057 0.263 6.73 4 7.2 0.8
79 4 0 1 28.337 56.674 0.265 6.57 2 3.5 0.1
80 5 1 -1 28.711 57.421 0.269 6.37 4 24.2 8.5
81 4 1 1 29.046 58.091 0.271 6.21 4 0.6 0.0
82 4 3 -1 29.21 58.42 0.273 6.13 4 2.2 0.1
83 5 0 0 29.279 58.557 0.273 6.1 2 6.6 0.3
84 4 2 -2 29.391 58.782 0.274 6.05 4 27.7 10.5
85 3 3 1 29.468 58.936 0.275 6.01 4 36.4 18.1
86 3 3 -2 29.749 59.499 0.277 5.88 4 15.3 3.1
87 4 3 0 29.792 59.584 0.278 5.86 4 1.8 0.0
88 2 2 2 29.831 59.662 0.278 5.85 4 35.8 17.0
89 5 1 0 29.973 59.947 0.279 5.79 4 60.9 48.7
90 1 3 2 30.041 60.082 0.28 5.76 4 43.6 24.8
91 3 4 0 30.188 60.375 0.281 5.69 4 4.2 0.2
92 3 4 -1 30.28 60.561 0.282 5.65 4 2.9 0.1
93 2 4 1 30.461 60.922 0.283 5.58 4 21.6 5.9
94 0 5 0 30.692 61.384 0.285 5.49 2 19.9 2.5
95 5 2 -1 30.79 61.58 0.286 5.45 4 8.0 0.8
96 2 0 -3 30.878 61.755 0.287 5.41 2 3.7 0.1
97 1 0 -3 30.985 61.97 0.288 5.37 2 7.8 0.4
98 5 0 -2 30.985 61.97 0.288 5.37 2 10.7 0.7
99 4 2 1 31.111 62.223 0.289 5.33 4 26.4 8.4
100 1 5 0 31.313 62.625 0.291 5.25 4 95.2 107.8
101 2 1 -3 31.551 63.102 0.293 5.16 4 10.0 1.2
102 3 0 2 31.553 63.106 0.293 5.16 2 2.7 0.0
103 1 1 -3 31.657 63.314 0.293 5.13 4 4.6 0.2
104 5 1 -2 31.658 63.315 0.293 5.13 4 31.8 11.7
105 5 2 0 32.003 64.006 0.296 5.01 4 9.3 1.0
106 3 0 -3 32.003 64.007 0.296 5.0 2 8.2 0.4
107 1 4 -2 32.145 64.291 0.297 4.96 4 6.9 0.5
108 3 1 2 32.219 64.437 0.298 4.93 4 33.7 12.7
109 0 0 3 32.318 64.635 0.299 4.9 2 3.3 0.1
110 3 1 -3 32.664 65.328 0.302 4.79 4 70.6 54.0
111 2 4 -2 32.682 65.363 0.302 4.78 4 14.8 2.4
112 1 5 -1 32.692 65.384 0.302 4.78 4 30.0 9.8
113 0 5 1 32.727 65.454 0.302 4.77 4 4.0 0.2
114 4 3 -2 32.769 65.538 0.303 4.76 4 7.8 0.7
115 0 4 2 32.82 65.64 0.303 4.74 4 65.2 45.7
116 0 1 3 32.975 65.95 0.304 4.69 4 7.7 0.6
117 2 5 0 33.136 66.271 0.306 4.64 4 6.0 0.4
118 2 3 2 33.183 66.366 0.306 4.63 4 3.7 0.1
119 2 2 -3 33.527 67.054 0.309 4.53 4 120.2 148.3
120 1 2 -3 33.629 67.259 0.31 4.5 4 8.0 0.6
121 5 2 -2 33.63 67.26 0.31 4.5 4 6.6 0.4
122 2 5 -1 33.853 67.706 0.311 4.44 4 11.1 1.2
123 4 4 -1 33.901 67.803 0.312 4.43 4 3.3 0.1
124 1 5 1 33.955 67.91 0.312 4.41 4 7.8 0.6
125 5 3 -1 34.089 68.178 0.313 4.37 4 123.0 149.8
126 3 4 1 34.139 68.278 0.314 4.36 4 6.8 0.5
127 6 0 -1 34.171 68.342 0.314 4.35 2 0.1 0.0
128 3 2 2 34.174 68.348 0.314 4.35 4 5.4 0.3
129 4 0 -3 34.295 68.591 0.315 4.32 2 5.7 0.2
130 4 3 1 34.394 68.788 0.316 4.3 4 8.4 0.7
131 3 4 -2 34.399 68.798 0.316 4.29 4 4.4 0.2
132 4 4 0 34.438 68.877 0.316 4.28 4 78.8 60.3
133 5 0 1 34.543 69.086 0.317 4.26 2 0.5 0.0
134 3 2 -3 34.606 69.213 0.317 4.24 4 8.2 0.7
135 1 4 2 34.669 69.337 0.318 4.23 4 11.8 1.3
136 1 0 3 34.801 69.602 0.319 4.19 2 7.8 0.3
137 6 1 -1 34.811 69.622 0.319 4.19 4 4.3 0.2
138 0 2 3 34.909 69.818 0.32 4.17 4 15.3 2.2
139 4 1 -3 34.934 69.868 0.32 4.16 4 5.5 0.3
140 5 1 1 35.179 70.359 0.322 4.1 4 12.7 1.5
141 5 3 0 35.242 70.484 0.323 4.09 4 34.6 11.1
142 1 1 3 35.435 70.871 0.324 4.04 4 8.8 0.7
143 6 0 0 35.935 71.87 0.328 3.93 2 86.6 33.4
144 3 5 0 36.069 72.137 0.329 3.9 4 77.2 52.7
145 3 5 -1 36.153 72.307 0.33 3.89 4 13.7 1.7
146 6 0 -2 36.274 72.547 0.331 3.86 2 107.9 50.9
147 2 5 1 36.318 72.637 0.331 3.85 4 4.8 0.2
148 6 1 0 36.561 73.122 0.333 3.8 4 6.6 0.4
149 6 2 -1 36.7 73.4 0.334 3.78 4 51.7 22.8
150 2 3 -3 36.701 73.402 0.334 3.78 4 5.1 0.2
151 1 3 -3 36.799 73.599 0.335 3.76 4 122.1 126.9
152 5 3 -2 36.8 73.6 0.335 3.76 4 29.7 7.5
153 4 2 -3 36.82 73.641 0.335 3.75 4 31.9 8.6
154 6 1 -2 36.897 73.795 0.336 3.74 4 1.2 0.0
155 4 0 2 36.932 73.863 0.336 3.73 2 120.8 61.7
156 5 2 1 37.061 74.121 0.337 3.71 4 7.9 0.5
157 4 4 -2 37.222 74.443 0.338 3.68 4 14.8 1.8
158 1 2 3 37.311 74.623 0.339 3.66 4 2.4 0.0
159 3 3 2 37.324 74.647 0.339 3.66 4 6.8 0.4
160 4 1 2 37.551 75.102 0.341 3.62 4 3.1 0.1
161 2 4 2 37.613 75.226 0.341 3.61 4 36.9 11.1
162 5 0 -3 37.657 75.314 0.342 3.6 2 3.0 0.0
163 3 3 -3 37.741 75.482 0.342 3.59 4 31.5 8.1
164 0 6 0 37.771 75.542 0.342 3.58 2 106.1 45.7
165 1 5 -2 37.873 75.746 0.343 3.57 4 12.9 1.3
166 0 3 3 38.033 76.067 0.344 3.54 4 5.0 0.2
167 5 1 -3 38.272 76.545 0.346 3.5 4 29.7 7.0
168 1 6 0 38.335 76.671 0.347 3.49 4 2.1 0.0
169 2 0 3 38.339 76.677 0.347 3.49 2 2.7 0.0
170 2 5 -2 38.373 76.745 0.347 3.48 4 11.0 1.0
171 6 2 0 38.416 76.832 0.347 3.48 4 18.8 2.8
172 5 4 -1 38.474 76.949 0.348 3.47 4 8.4 0.6
173 0 5 2 38.502 77.004 0.348 3.46 4 20.4 3.3
174 6 2 -2 38.747 77.494 0.35 3.43 4 47.6 17.6
175 4 4 1 38.765 77.53 0.35 3.42 4 29.1 6.5
176 2 1 3 38.951 77.901 0.351 3.4 4 2.9 0.1
177 4 2 2 39.39 78.781 0.355 3.33 4 52.3 20.7
178 4 5 -1 39.517 79.035 0.356 3.32 4 13.9 1.5
179 5 4 0 39.577 79.154 0.356 3.31 4 4.2 0.1
180 1 6 -1 39.603 79.207 0.356 3.31 4 1.7 0.0
181 0 6 1 39.635 79.271 0.357 3.3 4 40.9 12.5
182 3 5 1 39.742 79.483 0.357 3.29 4 24.7 4.6
183 6 3 -1 39.772 79.544 0.358 3.28 4 4.5 0.2
184 4 3 -3 39.889 79.779 0.358 3.27 4 4.8 0.2
185 3 5 -2 39.987 79.975 0.359 3.26 4 123.5 112.5
186 2 6 0 40.015 80.029 0.359 3.25 4 26.4 5.1
187 4 5 0 40.025 80.049 0.36 3.25 4 10.4 0.8
188 5 2 -3 40.102 80.203 0.36 3.24 4 7.9 0.5
189 5 3 1 40.124 80.248 0.36 3.24 4 152.4 170.5
190 1 5 2 40.243 80.486 0.361 3.22 4 63.7 29.7
191 1 3 3 40.369 80.737 0.362 3.21 4 18.9 2.6
192 2 6 -1 40.684 81.368 0.364 3.17 4 11.6 1.0
193 2 2 3 40.771 81.543 0.365 3.16 4 86.5 53.6
194 1 6 1 40.779 81.559 0.365 3.16 4 5.6 0.2
195 7 0 -1 40.96 81.92 0.366 3.14 2 0.2 0.0
196 2 4 -3 40.983 81.966 0.367 3.14 4 50.4 18.1
197 1 4 -3 41.078 82.157 0.367 3.13 4 9.4 0.6
198 5 4 -2 41.079 82.158 0.367 3.13 4 4.6 0.2
199 6 0 1 41.373 82.746 0.369 3.1 2 4.3 0.1
200 6 3 0 41.45 82.9 0.37 3.09 4 8.1 0.5
201 7 1 -1 41.562 83.125 0.371 3.08 4 31.3 6.8
202 3 4 2 41.587 83.174 0.371 3.08 4 8.3 0.5
203 6 3 -2 41.775 83.55 0.372 3.06 4 9.4 0.6
204 6 1 1 41.974 83.949 0.374 3.04 4 7.8 0.4
205 3 4 -3 41.992 83.985 0.374 3.04 4 7.0 0.3
206 6 0 -3 42.022 84.045 0.374 3.04 2 2.3 0.0
207 0 4 3 42.277 84.554 0.376 3.01 4 39.8 10.8
208 7 0 -2 42.371 84.742 0.377 3.01 2 1.1 0.0
209 4 3 2 42.408 84.816 0.377 3.0 4 6.5 0.3
210 6 1 -3 42.622 85.244 0.379 2.98 4 5.4 0.2
211 4 5 -2 42.688 85.376 0.379 2.98 4 4.9 0.2
212 3 6 0 42.778 85.557 0.38 2.97 4 4.0 0.1
213 3 6 -1 42.859 85.718 0.38 2.96 4 2.0 0.0
214 3 0 3 42.876 85.752 0.38 2.96 2 10.5 0.4
215 7 1 -2 42.97 85.94 0.381 2.96 4 108.2 78.3
216 2 6 1 43.017 86.034 0.381 2.95 4 11.0 0.8
217 2 0 -4 43.019 86.037 0.381 2.95 2 10.2 0.3
218 2 5 2 43.067 86.134 0.382 2.95 4 1.8 0.0
219 5 3 -3 43.109 86.219 0.382 2.95 4 77.4 39.9
220 5 0 2 43.129 86.258 0.382 2.94 2 6.9 0.2
221 7 0 0 43.21 86.421 0.383 2.94 2 4.9 0.1
222 7 2 -1 43.361 86.722 0.384 2.93 4 6.5 0.3
223 3 0 -4 43.442 86.883 0.384 2.92 2 4.5 0.1
224 3 1 3 43.474 86.949 0.385 2.92 4 33.5 7.4
225 2 1 -4 43.617 87.233 0.386 2.91 4 1.3 0.0
226 1 0 -4 43.694 87.388 0.386 2.9 2 1.9 0.0
227 5 1 2 43.727 87.454 0.386 2.9 4 38.2 9.6
228 6 2 1 43.771 87.542 0.387 2.9 4 78.8 40.7
229 2 3 3 43.772 87.544 0.387 2.9 4 4.2 0.1
230 7 1 0 43.808 87.616 0.387 2.9 4 46.8 14.3
231 5 5 -1 43.904 87.808 0.388 2.89 4 17.2 1.9
232 6 4 -1 43.98 87.961 0.388 2.89 4 11.6 0.9
233 3 1 -4 44.039 88.079 0.389 2.88 4 89.9 52.7
234 4 4 -3 44.096 88.192 0.389 2.88 4 28.0 5.1
235 4 5 1 44.188 88.375 0.39 2.87 4 4.5 0.1
236 1 1 -4 44.291 88.583 0.39 2.87 4 51.3 17.1
237 5 4 1 44.327 88.654 0.391 2.86 4 12.1 0.9
238 6 2 -3 44.416 88.832 0.391 2.86 4 13.2 1.1
239 1 6 -2 44.514 89.028 0.392 2.85 4 11.0 0.8
240 1 4 3 44.568 89.137 0.392 2.85 4 4.1 0.1
241 7 2 -2 44.763 89.526 0.394 2.84 4 5.9 0.2
242 4 0 -4 44.961 89.922 0.395 2.83 2 71.8 16.5
243 5 5 0 44.983 89.966 0.395 2.83 4 7.6 0.4
244 2 6 -2 44.999 89.999 0.395 2.83 4 68.8 30.3
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 1 0 8.128 16.255 6.32666 26.4 2.9 2.9 5.6
2 1 0 -1 10.175 20.35 5.06329 12.6 1.4 1.4 5.6
3 0 2 0 11.781 23.562 4.381 100.8 11.0 11.1 5.6
4 0 2 1 15.724 31.448 3.30058 62.6 6.8 6.8 5.6
5 2 2 0 16.425 32.85 3.16333 152.4 16.6 16.6 5.6
6 2 2 -1 17.605 35.21 2.95738 917.9 100.0 100.0 5.7
7 3 1 0 18.1 36.201 2.87901 315.4 34.4 34.3 5.7
8 3 1 -1 18.236 36.473 2.85825 252.0 27.5 27.4 5.7
9 1 3 -1 20.705 41.409 2.52994 233.3 25.4 25.3 5.7
10 0 0 2 20.88 41.76 2.50964 379.3 41.3 41.1 5.7
11 2 2 1 21.299 42.599 2.46245 360.6 39.3 39.0 5.7
12 3 1 1 23.471 46.942 2.24578 123.2 13.4 13.3 5.7
13 1 1 2 24.14 48.279 2.18715 117.1 12.8 12.6 5.7
14 0 2 2 24.252 48.503 2.17765 76.5 8.3 8.2 5.7
15 3 3 0 25.096 50.192 2.10889 65.3 7.1 7.0 5.7
16 3 3 -1 25.201 50.402 2.10069 160.2 17.5 17.2 5.8
17 4 2 -1 25.552 51.104 2.07372 79.0 8.6 8.5 5.8
18 0 4 1 26.457 52.914 2.00764 159.4 17.4 17.0 5.8
19 4 0 -2 26.505 53.011 2.00425 94.3 10.3 10.1 5.8
20 2 0 2 26.976 53.951 1.97187 53.4 5.8 5.7 5.8
21 1 3 -2 27.285 54.571 1.95117 46.5 5.1 5.0 5.8
22 2 4 -1 27.731 55.463 1.92221 20.0 2.2 2.1 5.8
23 4 2 -2 29.391 58.782 1.82258 10.5 1.1 1.1 5.8
24 3 3 1 29.468 58.936 1.81825 18.1 2.0 1.9 5.8
25 2 2 2 29.831 59.662 1.79813 17.0 1.8 1.8 5.8
26 5 1 0 29.973 59.947 1.79036 48.7 5.3 5.2 5.8
27 1 3 2 30.041 60.082 1.78671 24.8 2.7 2.6 5.8
28 1 5 0 31.313 62.625 1.72108 107.8 11.7 11.4 5.8
29 5 1 -2 31.658 63.315 1.70425 11.7 1.3 1.2 5.9
30 3 1 2 32.219 64.437 1.67768 12.7 1.4 1.3 5.9
31 3 1 -3 32.664 65.328 1.6573 66.2 7.2 6.9 5.9
32 0 4 2 32.82 65.64 1.65029 45.7 5.0 4.8 5.9
33 2 2 -3 33.527 67.054 1.61944 148.3 16.2 15.5 5.9
34 5 3 -1 34.089 68.178 1.59588 149.8 16.3 15.6 5.9
35 4 4 0 34.438 68.877 1.58166 60.3 6.6 6.3 5.9
36 5 3 0 35.242 70.484 1.5501 11.1 1.2 1.2 5.9
37 6 0 0 35.935 71.87 1.52413 33.4 3.6 3.5 5.9
38 3 5 0 36.069 72.137 1.51924 52.7 5.7 5.5 5.9
39 6 0 -2 36.274 72.547 1.51183 50.9 5.5 5.3 6.0
40 6 2 -1 36.7 73.4 1.49669 23.0 2.5 2.4 6.0
41 1 3 -3 36.799 73.599 1.49322 143.0 15.6 14.8 6.0
42 4 0 2 36.932 73.863 1.48863 61.7 6.7 6.4 6.0
43 2 4 2 37.613 75.226 1.46554 11.1 1.2 1.1 6.0
44 0 6 0 37.771 75.542 1.46033 53.8 5.9 5.5 6.0
45 6 2 -2 38.747 77.494 1.42912 24.2 2.6 2.5 6.0
46 4 2 2 39.39 78.781 1.40949 20.7 2.3 2.1 6.0
47 0 6 1 39.635 79.271 1.40219 12.5 1.4 1.3 6.0
48 3 5 -2 39.987 79.975 1.3919 117.6 12.8 12.0 6.0
49 5 3 1 40.124 80.248 1.38796 170.5 18.6 17.4 6.0
50 1 5 2 40.243 80.486 1.38455 29.7 3.2 3.0 6.0
51 2 2 3 40.771 81.543 1.36968 53.8 5.9 5.5 6.1
52 2 4 -3 40.983 81.966 1.36385 18.1 2.0 1.8 6.1
53 0 4 3 42.277 84.554 1.32962 10.8 1.2 1.1 6.1
54 7 1 -2 42.97 85.94 1.31226 78.3 8.5 7.9 6.1
55 5 3 -3 43.109 86.219 1.30885 40.1 4.4 4.0 6.1
56 5 1 2 43.727 87.454 1.29402 9.6 1.0 1.0 6.2
57 6 2 1 43.771 87.542 1.29299 40.9 4.5 4.1 6.2
58 7 1 0 43.808 87.616 1.29211 14.3 1.6 1.4 6.2
59 3 1 -4 44.039 88.079 1.28671 52.7 5.7 5.3 6.2
60 1 1 -4 44.291 88.583 1.2809 17.1 1.9 1.7 6.2
61 4 0 -4 44.961 89.922 1.26582 16.9 1.8 1.7 6.2
62 2 6 -2 44.999 89.999 1.26497 30.3 3.3 3.0 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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