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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CARRARAITE
1
Ca(3)Ge[SO(4)](2)[CO(3)](2).15H(2)O
Hexagonal P 6(3)/m Z = 2
P6(3)/m
26 .4 .1902
Ref.Str.:
Merlino S., Orlandi P. (2001)
* Amer. Mineral., 86, 1293-1301
Reserv:
from the Carrara marble quarries. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 11.056 alpha = 90.0
b = 11.056 beta = 90.0
c = 10.629 gamma = 120.0
Unit cell volume (cub. angs.) = 1125.17
Molar volume ( cub.cm/mol.) = 338.87
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1976 0.9878 0.25 0.0 Ca = 1.00
2 0.0 0.0 0.0 0.0 Ge = 1.00
3 0.3985 0.2348 0.25 0.0 O = 1.00
4 0.2593 0.4054 0.25 0.0 O = 1.00
5 0.0153 0.3461 0.0705 0.0 O = 1.00
6 0.1349 0.1269 0.111 0.0 O = 1.00
7 0.3333 0.6667 0.989 0.0 S = 1.00
8 0.3333 0.6667 0.0379 0.0 C = 1.00
9 0.3333 0.6667 0.8527 0.0 O = 1.00
10 0.196 0.6224 0.0379 0.0 O = 1.00
11 0.326 0.253 0.25 0.0 H = 1.00
12 0.503 0.229 0.25 0.0 H = 1.00
13 0.276 0.424 0.178 0.0 H = 1.00
14 0.932 0.292 0.055 0.0 H = 1.00
15 0.108 0.465 0.07 0.0 H = 1.00
16 0.191 0.179 0.084 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1976 0.9878 0.25
2 2 0.0 0.0 0.0
3 3 0.3985 0.2348 0.25
4 4 0.2593 0.4054 0.25
5 5 0.0153 0.3461 0.0705
6 6 0.1349 0.1269 0.111
7 7 0.3333 0.6667 0.989
8 8 0.3333 0.6667 0.0379
9 9 0.3333 0.6667 0.8527
10 10 0.196 0.6224 0.0379
11 11 0.326 0.253 0.25
12 12 0.503 0.229 0.25
13 13 0.276 0.424 0.178
14 14 0.932 0.292 0.055
15 15 0.108 0.465 0.07
16 16 0.191 0.179 0.084
17 1 0.0122 0.2098 0.25
18 1 0.7902 0.8024 0.25
19 3 0.7652 0.1637 0.25
20 3 0.8363 0.6015 0.25
21 4 0.5946 0.8539 0.25
22 4 0.1461 0.7407 0.25
23 5 0.6539 0.6692 0.0705
24 5 0.3308 0.9847 0.0705
25 6 0.8731 0.008 0.111
26 6 0.992 0.8651 0.111
27 10 0.3776 0.5736 0.0379
28 10 0.4264 0.804 0.0379
29 11 0.747 0.073 0.25
30 11 0.927 0.674 0.25
31 12 0.771 0.274 0.25
32 12 0.726 0.497 0.25
33 13 0.576 0.852 0.178
34 13 0.148 0.724 0.178
35 14 0.708 0.64 0.055
36 14 0.36 0.068 0.055
37 15 0.535 0.643 0.07
38 15 0.357 0.892 0.07
39 16 0.821 0.012 0.084
40 16 0.988 0.809 0.084
41 1 0.8024 0.0122 0.75
42 2 0.0 0.0 0.5
43 3 0.6015 0.7652 0.75
44 4 0.7407 0.5946 0.75
45 5 0.9847 0.6539 0.5705
46 6 0.8651 0.8731 0.611
47 7 0.6667 0.3333 0.489
48 8 0.6667 0.3333 0.5379
49 9 0.6667 0.3333 0.3527
50 10 0.804 0.3776 0.5379
51 11 0.674 0.747 0.75
52 12 0.497 0.771 0.75
53 13 0.724 0.576 0.678
54 14 0.068 0.708 0.555
55 15 0.892 0.535 0.57
56 16 0.809 0.821 0.584
57 1 0.9878 0.7902 0.75
58 1 0.2098 0.1976 0.75
59 3 0.2348 0.8363 0.75
60 3 0.1637 0.3985 0.75
61 4 0.4054 0.1461 0.75
62 4 0.8539 0.2593 0.75
63 5 0.3461 0.3308 0.5705
64 5 0.6692 0.0153 0.5705
65 6 0.1269 0.992 0.611
66 6 0.008 0.1349 0.611
67 10 0.6224 0.4264 0.5379
68 10 0.5736 0.196 0.5379
69 11 0.253 0.927 0.75
70 11 0.073 0.326 0.75
71 12 0.229 0.726 0.75
72 12 0.274 0.503 0.75
73 13 0.424 0.148 0.678
74 13 0.852 0.276 0.678
75 14 0.292 0.36 0.555
76 14 0.64 0.932 0.555
77 15 0.465 0.357 0.57
78 15 0.643 0.108 0.57
79 16 0.179 0.988 0.584
80 16 0.012 0.191 0.584
81 5 0.0153 0.3461 0.4295
82 6 0.1349 0.1269 0.389
83 7 0.3333 0.6667 0.511
84 8 0.3333 0.6667 0.4621
85 9 0.3333 0.6667 0.6473
86 10 0.196 0.6224 0.4621
87 13 0.276 0.424 0.322
88 14 0.932 0.292 0.445
89 15 0.108 0.465 0.43
90 16 0.191 0.179 0.416
91 5 0.6539 0.6692 0.4295
92 5 0.3308 0.9847 0.4295
93 6 0.8731 0.008 0.389
94 6 0.992 0.8651 0.389
95 10 0.3776 0.5736 0.4621
96 10 0.4264 0.804 0.4621
97 13 0.576 0.852 0.322
98 13 0.148 0.724 0.322
99 14 0.708 0.64 0.445
100 14 0.36 0.068 0.445
101 15 0.535 0.643 0.43
102 15 0.357 0.892 0.43
103 16 0.821 0.012 0.416
104 16 0.988 0.809 0.416
105 5 0.9847 0.6539 0.9295
106 6 0.8651 0.8731 0.889
107 7 0.6667 0.3333 0.011
108 8 0.6667 0.3333 0.9621
109 9 0.6667 0.3333 0.1473
110 10 0.804 0.3776 0.9621
111 13 0.724 0.576 0.822
112 14 0.068 0.708 0.945
113 15 0.892 0.535 0.93
114 16 0.809 0.821 0.916
115 5 0.3461 0.3308 0.9295
116 5 0.6692 0.0153 0.9295
117 6 0.1269 0.992 0.889
118 6 0.008 0.1349 0.889
119 10 0.6224 0.4264 0.9621
120 10 0.5736 0.196 0.9621
121 13 0.424 0.148 0.822
122 13 0.852 0.276 0.822
123 14 0.292 0.36 0.945
124 14 0.64 0.932 0.945
125 15 0.465 0.357 0.93
126 15 0.643 0.108 0.93
127 16 0.179 0.988 0.916
128 16 0.012 0.191 0.916
X-ray density (g/cm cub.) = 2.15
MU (1/cm) = 105.005 Mass attenuation coefficient (cm**2/g) = 48.938
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 8
2.515 3
2.4687 6
2.4965 4
2.4209 5
2.4711 6
2.4687 6
2.4209 5
2.4711 6
2 Ge 2.412 6
1.8688 6
1.8687 6
1.8688 6
1.8688 6
1.8687 6
1.8688 6
3 O 3.264 7
2.9713 4
2.9365 6
3.1268 5
2.818 9
2.9365 6
3.1268 5
2.818 9
4 O 3.264 7
2.9713 3
3.0949 5
3.0529 6
2.7962 10
3.0949 5
3.0529 6
2.7962 10
5 O 3.264 5
3.0949 4
2.7093 10
3.1268 3
2.7785 10
2.9986 6
6 O 3.264 8
2.9365 3
3.0529 4
2.5102 6
2.5102 6
2.9549 6
2.9987 5
2.7691 6
2.7692 6
7 S 1.98 4
1.4487 9
1.439 10
1.4401 10
1.4393 10
8 C 1.872 3
1.3419 10
1.3431 10
1.3421 10
9 O 3.264 7
2.3824 10
2.383 10
2.3825 10
2.818 3
2.8171 3
2.8178 3
2.1832 9
10 O 3.264 6
2.7093 5
2.3824 9
2.7962 4
2.325 10
2.325 10
2.7785 5
11 H 1.632 1
0.9188 3
12 H 1.632 1
1.1887 3
13 H 1.632 1
0.79 4
14 H 1.632 1
0.826 5
15 H 1.632 2
1.1963 5
1.5486 10
16 H 1.632 1
0.6645 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 1 0 0 4.614 9.229 0.052 306.04 6 87.8 1118.4
2 1 0 1 6.216 12.432 0.07 167.62 12 1.3 0.3
3 1 1 0 8.01 16.019 0.09 100.06 6 167.4 1329.6
4 0 0 2 8.334 16.668 0.094 92.26 2 83.0 100.3
5 1 1 1 9.036 18.073 0.102 78.15 12 37.0 101.2
6 2 0 0 9.259 18.518 0.104 74.33 6 32.0 36.1
7 1 0 2 9.542 19.084 0.108 69.86 12 43.8 126.9
8 2 0 1 10.164 20.328 0.115 61.31 12 19.2 21.5
9 1 1 2 11.599 23.197 0.131 46.59 12 159.0 1116.8
10 1 2 0 12.289 24.579 0.138 41.27 6 21.9 9.4
11 2 1 0 12.289 24.579 0.138 41.27 6 4.6 0.4
12 2 0 2 12.507 25.013 0.141 39.78 12 78.9 234.7
13 1 2 1 12.994 25.988 0.146 36.7 12 73.7 189.0
14 2 1 1 12.994 25.988 0.146 36.7 12 31.2 33.8
15 1 0 3 13.404 26.808 0.15 34.37 12 34.5 38.8
16 3 0 0 13.966 27.932 0.157 31.5 6 160.8 385.8
17 3 0 1 14.595 29.191 0.164 28.68 12 17.7 8.5
18 1 2 2 14.922 29.845 0.167 27.35 12 15.5 6.2
19 2 1 2 14.922 29.845 0.167 27.35 12 12.2 3.8
20 1 1 3 14.965 29.93 0.168 27.18 12 40.1 41.5
21 2 0 3 15.692 31.385 0.176 24.55 12 13.8 4.5
22 2 2 0 16.182 32.363 0.181 22.97 6 29.7 9.6
23 3 0 2 16.351 32.702 0.183 22.46 12 175.4 654.9
24 2 2 1 16.735 33.471 0.187 21.36 12 20.4 8.4
25 0 0 4 16.851 33.701 0.188 21.04 2 206.8 142.1
26 1 3 0 16.862 33.723 0.188 21.01 6 30.3 9.1
27 3 1 0 16.862 33.723 0.188 21.01 6 32.8 10.7
28 1 3 1 17.396 34.793 0.194 19.63 12 32.6 19.8
29 3 1 1 17.396 34.793 0.194 19.63 12 59.6 66.0
30 1 0 4 17.508 35.016 0.195 19.36 12 3.5 0.2
31 1 2 3 17.713 35.427 0.197 18.87 12 75.8 102.6
32 2 1 3 17.713 35.427 0.197 18.87 12 114.8 235.9
33 2 2 2 18.308 36.615 0.204 17.55 12 72.7 87.8
34 1 1 4 18.762 37.523 0.209 16.63 12 56.2 49.8
35 4 0 0 18.772 37.543 0.209 16.61 6 4.5 0.2
36 1 3 2 18.921 37.841 0.21 16.32 12 64.5 64.3
37 3 1 2 18.921 37.841 0.21 16.32 12 56.3 49.0
38 3 0 3 18.955 37.911 0.211 16.26 12 2.5 0.1
39 4 0 1 19.26 38.52 0.214 15.7 12 6.5 0.6
40 2 0 4 19.362 38.724 0.215 15.51 12 31.0 14.1
41 2 3 0 20.528 41.056 0.228 13.62 6 78.7 40.0
42 3 2 0 20.528 41.056 0.228 13.62 6 39.8 10.2
43 4 0 2 20.667 41.333 0.229 13.42 12 45.1 25.9
44 2 2 3 20.699 41.398 0.229 13.37 12 151.9 292.6
45 2 3 1 20.982 41.964 0.232 12.97 12 27.4 9.2
46 3 2 1 20.982 41.964 0.232 12.97 12 97.3 116.5
47 1 2 4 21.077 42.155 0.233 12.84 12 13.2 2.1
48 2 1 4 21.077 42.155 0.233 12.84 12 32.8 13.1
49 1 3 3 21.254 42.507 0.235 12.6 12 78.4 73.4
50 3 1 3 21.254 42.507 0.235 12.6 12 88.7 93.9
51 1 4 0 21.633 43.266 0.239 12.11 6 131.1 98.6
52 4 1 0 21.633 43.266 0.239 12.11 6 82.5 39.1
53 1 0 5 21.788 43.576 0.241 11.92 12 54.0 32.9
54 1 4 1 22.069 44.137 0.244 11.58 12 18.2 3.6
55 4 1 1 22.069 44.137 0.244 11.58 12 22.3 5.4
56 3 0 4 22.16 44.32 0.245 11.47 12 43.4 20.5
57 2 3 2 22.299 44.598 0.246 11.31 12 21.6 5.0
58 3 2 2 22.299 44.598 0.246 11.31 12 89.6 86.1
59 1 1 5 22.844 45.687 0.252 10.71 12 60.6 37.3
60 4 0 3 22.852 45.704 0.252 10.7 12 42.6 18.4
61 1 4 2 23.337 46.673 0.257 10.21 12 21.5 4.5
62 4 1 2 23.337 46.673 0.257 10.21 12 24.3 5.7
63 2 0 5 23.357 46.715 0.257 10.19 12 29.1 8.2
64 2 2 4 23.71 47.421 0.261 9.85 12 75.1 52.7
65 5 0 0 23.719 47.437 0.261 9.84 6 152.2 108.0
66 5 0 1 24.124 48.249 0.265 9.47 12 3.5 0.1
67 1 3 4 24.21 48.42 0.266 9.39 12 70.6 44.3
68 3 1 4 24.21 48.42 0.266 9.39 12 40.4 14.5
69 2 3 3 24.368 48.736 0.268 9.25 12 27.5 6.6
70 3 2 3 24.368 48.736 0.268 9.25 12 18.5 3.0
71 3 3 0 24.71 49.42 0.271 8.97 6 95.6 38.9
72 1 2 5 24.85 49.699 0.273 8.85 12 51.5 22.3
73 2 1 5 24.85 49.699 0.273 8.85 12 75.6 48.0
74 3 3 1 25.104 50.208 0.275 8.65 12 93.2 71.2
75 2 4 0 25.195 50.389 0.276 8.58 6 54.1 11.9
76 4 2 0 25.195 50.389 0.276 8.58 6 0.3 0.0
77 5 0 2 25.313 50.626 0.278 8.49 12 31.3 7.9
78 1 4 3 25.34 50.681 0.278 8.47 12 23.5 4.4
79 4 1 3 25.34 50.681 0.278 8.47 12 10.8 0.9
80 2 4 1 25.583 51.166 0.28 8.28 12 40.2 12.7
81 4 2 1 25.583 51.166 0.28 8.28 12 46.8 17.2
82 4 0 4 25.665 51.33 0.281 8.22 12 71.5 39.8
83 0 0 6 25.774 51.547 0.282 8.14 2 111.0 15.8
84 3 0 5 25.809 51.617 0.283 8.12 12 36.9 10.5
85 1 0 6 26.244 52.488 0.287 7.82 12 41.2 12.6
86 3 3 2 26.26 52.519 0.287 7.81 12 126.4 118.3
87 1 5 0 26.61 53.221 0.291 7.57 6 61.5 13.6
88 5 1 0 26.61 53.221 0.291 7.57 6 18.0 1.2
89 2 4 2 26.724 53.448 0.292 7.5 12 40.4 11.6
90 4 2 2 26.724 53.448 0.292 7.5 12 27.4 5.3
91 1 5 1 26.984 53.968 0.295 7.34 12 2.5 0.0
92 5 1 1 26.984 53.968 0.295 7.34 12 52.2 19.0
93 2 3 4 27.063 54.126 0.295 7.29 12 17.1 2.0
94 3 2 4 27.063 54.126 0.295 7.29 12 18.9 2.5
95 1 1 6 27.168 54.336 0.296 7.22 12 124.4 106.0
96 2 2 5 27.202 54.403 0.297 7.2 12 0.6 0.0
97 5 0 3 27.209 54.418 0.297 7.2 12 10.2 0.7
98 2 0 6 27.622 55.243 0.301 6.96 12 42.5 11.9
99 1 3 5 27.655 55.31 0.301 6.94 12 68.2 30.6
100 3 1 5 27.655 55.31 0.301 6.94 12 54.1 19.2
101 1 4 4 27.968 55.936 0.304 6.76 12 130.4 109.0
102 4 1 4 27.968 55.936 0.304 6.76 12 107.1 73.5
103 1 5 2 28.085 56.171 0.306 6.7 12 28.8 5.3
104 5 1 2 28.085 56.171 0.306 6.7 12 20.2 2.6
105 3 3 3 28.111 56.222 0.306 6.69 12 11.2 0.8
106 2 4 3 28.555 57.11 0.31 6.45 12 18.9 2.2
107 4 2 3 28.555 57.11 0.31 6.45 12 18.3 2.0
108 6 0 0 28.861 57.723 0.313 6.3 6 175.9 92.3
109 1 2 6 28.955 57.909 0.314 6.25 12 20.0 2.4
110 2 1 6 28.955 57.909 0.314 6.25 12 35.3 7.4
111 4 0 5 28.987 57.974 0.315 6.24 12 2.4 0.0
112 6 0 1 29.216 58.432 0.317 6.13 12 1.4 0.0
113 3 4 0 29.298 58.596 0.318 6.09 6 46.5 6.2
114 4 3 0 29.298 58.596 0.318 6.09 6 29.7 2.5
115 3 4 1 29.649 59.298 0.321 5.93 12 14.0 1.1
116 4 3 1 29.649 59.298 0.321 5.93 12 57.5 18.6
117 5 0 4 29.723 59.447 0.322 5.89 12 132.9 98.7
118 3 0 6 29.822 59.644 0.323 5.85 12 73.9 30.3
119 1 5 3 29.861 59.722 0.323 5.83 12 31.2 5.4
120 5 1 3 29.861 59.722 0.323 5.83 12 20.7 2.4
121 2 5 0 30.159 60.318 0.326 5.71 6 59.0 9.4
122 5 2 0 30.159 60.318 0.326 5.71 6 67.5 12.3
123 6 0 2 30.264 60.528 0.327 5.66 12 89.6 43.0
124 2 3 5 30.281 60.563 0.327 5.65 12 22.6 2.7
125 3 2 5 30.281 60.563 0.327 5.65 12 18.0 1.7
126 2 5 1 30.504 61.009 0.329 5.56 12 11.2 0.7
127 5 2 1 30.504 61.009 0.329 5.56 12 11.4 0.7
128 3 3 4 30.577 61.154 0.33 5.53 12 47.0 11.6
129 3 4 2 30.688 61.376 0.331 5.49 12 17.3 1.6
130 4 3 2 30.688 61.376 0.331 5.49 12 45.2 10.6
131 1 0 7 30.906 61.811 0.333 5.4 12 23.7 2.9
132 2 4 4 30.999 61.998 0.334 5.37 12 73.3 27.3
133 4 2 4 30.999 61.998 0.334 5.37 12 33.4 5.7
134 2 2 6 31.095 62.19 0.335 5.33 12 128.9 83.9
135 1 4 5 31.126 62.252 0.336 5.32 12 16.5 1.4
136 4 1 5 31.126 62.252 0.336 5.32 12 61.7 19.2
137 1 3 6 31.513 63.025 0.339 5.18 12 29.2 4.2
138 3 1 6 31.513 63.025 0.339 5.18 12 48.7 11.7
139 2 5 2 31.526 63.053 0.339 5.17 12 69.2 23.4
140 5 2 2 31.526 63.053 0.339 5.17 12 104.2 53.2
141 1 1 7 31.741 63.482 0.341 5.1 12 8.9 0.4
142 1 6 0 31.839 63.679 0.342 5.06 6 45.7 5.0
143 6 1 0 31.839 63.679 0.342 5.06 6 5.0 0.1
144 6 0 3 31.965 63.929 0.344 5.02 12 14.8 1.0
145 2 0 7 32.154 64.307 0.345 4.95 12 8.9 0.4
146 1 6 1 32.174 64.348 0.346 4.95 12 17.5 1.4
147 6 1 1 32.174 64.348 0.346 4.95 12 17.7 1.5
148 1 5 4 32.245 64.49 0.346 4.92 12 44.3 9.2
149 5 1 4 32.245 64.49 0.346 4.92 12 43.6 8.9
150 3 4 3 32.376 64.752 0.348 4.88 12 11.2 0.6
151 4 3 3 32.376 64.752 0.348 4.88 12 46.5 10.0
152 4 0 6 32.748 65.496 0.351 4.76 12 6.6 0.2
153 5 0 5 32.778 65.556 0.351 4.75 12 7.2 0.2
154 1 6 2 33.167 66.335 0.355 4.63 12 62.6 17.2
155 6 1 2 33.167 66.335 0.355 4.63 12 50.4 11.1
156 2 5 3 33.191 66.381 0.355 4.63 12 63.8 17.8
157 5 2 3 33.191 66.381 0.355 4.63 12 44.4 8.6
158 1 2 7 33.376 66.752 0.357 4.57 12 16.1 1.1
159 2 1 7 33.376 66.752 0.357 4.57 12 41.4 7.4
160 3 3 5 33.587 67.175 0.359 4.51 12 62.4 16.7
161 4 4 0 33.874 67.748 0.362 4.43 6 61.8 8.0
162 2 3 6 33.959 67.918 0.363 4.41 12 45.3 8.6
163 3 2 6 33.959 67.918 0.363 4.41 12 56.8 13.5
164 2 4 5 33.989 67.977 0.363 4.4 12 4.4 0.1
165 4 2 5 33.989 67.977 0.363 4.4 12 29.7 3.7
166 3 0 7 34.179 68.357 0.365 4.35 12 7.6 0.2
167 4 4 1 34.198 68.396 0.365 4.35 12 31.5 4.1
168 6 0 4 34.267 68.534 0.365 4.33 12 47.6 9.3
169 3 5 0 34.273 68.547 0.366 4.33 6 12.6 0.3
170 5 3 0 34.273 68.547 0.366 4.33 6 28.0 1.6
171 7 0 0 34.273 68.547 0.366 4.33 6 30.7 1.9
172 3 5 1 34.596 69.192 0.369 4.24 12 20.3 1.7
173 5 3 1 34.596 69.192 0.369 4.24 12 0.9 0.0
174 7 0 1 34.596 69.192 0.369 4.24 12 10.7 0.5
175 3 4 4 34.664 69.328 0.369 4.23 12 10.0 0.4
176 4 3 4 34.664 69.328 0.369 4.23 12 16.3 1.1
177 1 4 6 34.755 69.51 0.37 4.2 12 43.9 7.7
178 4 1 6 34.755 69.51 0.37 4.2 12 75.8 22.9
179 1 6 3 34.791 69.582 0.37 4.2 12 0.4 0.0
180 6 1 3 34.791 69.582 0.37 4.2 12 28.0 3.1
181 4 4 2 35.163 70.326 0.374 4.11 12 89.6 31.3
182 1 5 5 35.179 70.358 0.374 4.1 12 10.4 0.4
183 5 1 5 35.179 70.358 0.374 4.1 12 16.9 1.1
184 2 2 7 35.366 70.732 0.376 4.06 12 23.5 2.1
185 0 0 8 35.433 70.867 0.376 4.04 2 146.3 13.7
186 2 5 4 35.453 70.906 0.377 4.04 12 36.9 5.2
187 5 2 4 35.453 70.906 0.377 4.04 12 55.4 11.8
188 2 6 0 35.459 70.919 0.377 4.04 6 1.7 0.0
189 6 2 0 35.459 70.919 0.377 4.04 6 9.9 0.2
190 3 5 2 35.556 71.112 0.377 4.02 12 37.8 5.4
191 5 3 2 35.556 71.112 0.377 4.02 12 6.3 0.2
192 7 0 2 35.556 71.112 0.377 4.02 12 19.2 1.4
193 1 3 7 35.758 71.516 0.379 3.97 12 29.0 3.2
194 3 1 7 35.758 71.516 0.379 3.97 12 4.8 0.1
195 2 6 1 35.777 71.554 0.379 3.97 12 81.3 24.9
196 6 2 1 35.777 71.554 0.379 3.97 12 50.6 9.6
197 1 0 8 35.825 71.65 0.38 3.96 12 80.3 24.2
198 5 0 6 36.323 72.647 0.384 3.85 12 55.8 11.3
199 1 1 8 36.603 73.206 0.387 3.8 12 78.6 22.2
200 2 6 2 36.724 73.447 0.388 3.77 12 56.9 11.6
201 6 2 2 36.724 73.447 0.388 3.77 12 33.8 4.1
202 4 4 3 36.746 73.492 0.388 3.77 12 77.1 21.2
203 4 0 7 36.923 73.846 0.39 3.73 12 38.6 5.3
204 2 0 8 36.99 73.979 0.391 3.72 12 1.2 0.0
205 1 6 4 37.009 74.017 0.391 3.72 12 9.5 0.3
206 6 1 4 37.009 74.017 0.391 3.72 12 16.5 1.0
207 3 3 6 37.097 74.194 0.392 3.7 12 77.0 20.8
208 6 0 5 37.126 74.251 0.392 3.7 12 20.2 1.4
209 3 5 3 37.132 74.264 0.392 3.7 12 36.5 4.7
210 5 3 3 37.132 74.264 0.392 3.7 12 24.8 2.2
211 7 0 3 37.132 74.264 0.392 3.7 12 11.9 0.5
212 1 7 0 37.4 74.8 0.394 3.65 6 91.6 14.5
213 7 1 0 37.4 74.8 0.394 3.65 6 85.4 12.6
214 2 4 6 37.482 74.964 0.395 3.63 12 17.1 1.0
215 4 2 6 37.482 74.964 0.395 3.63 12 23.8 2.0
216 3 4 5 37.51 75.02 0.395 3.63 12 15.9 0.9
217 4 3 5 37.51 75.02 0.395 3.63 12 10.4 0.4
218 1 7 1 37.711 75.423 0.397 3.59 12 48.1 7.9
219 7 1 1 37.711 75.423 0.397 3.59 12 65.7 14.7
220 2 3 7 38.075 76.15 0.4 3.53 12 75.4 19.0
221 3 2 7 38.075 76.15 0.4 3.53 12 43.0 6.2
222 1 2 8 38.141 76.281 0.401 3.52 12 7.9 0.2
223 2 1 8 38.141 76.281 0.401 3.52 12 13.4 0.6
224 2 5 5 38.275 76.55 0.402 3.5 12 21.5 1.5
225 5 2 5 38.275 76.55 0.402 3.5 12 12.5 0.5
226 2 6 3 38.281 76.563 0.402 3.5 12 34.8 4.0
227 6 2 3 38.281 76.563 0.402 3.5 12 37.0 4.5
228 1 5 6 38.628 77.256 0.405 3.44 12 38.4 4.8
229 5 1 6 38.628 77.256 0.405 3.44 12 3.7 0.0
230 1 7 2 38.64 77.281 0.405 3.44 12 67.7 15.0
231 7 1 2 38.64 77.281 0.405 3.44 12 108.1 38.2
232 1 4 7 38.836 77.673 0.407 3.41 12 30.5 3.0
233 4 1 7 38.836 77.673 0.407 3.41 12 26.1 2.2
234 3 0 8 38.902 77.803 0.408 3.4 12 9.6 0.3
235 4 4 4 38.92 77.841 0.408 3.4 12 68.7 15.2
236 4 5 0 38.927 77.853 0.408 3.4 6 38.7 2.4
237 5 4 0 38.927 77.853 0.408 3.4 6 8.7 0.1
238 4 5 1 39.234 78.468 0.411 3.36 12 26.6 2.3
239 5 4 1 39.234 78.468 0.411 3.36 12 1.7 0.0
240 3 5 4 39.299 78.599 0.411 3.35 12 10.3 0.3
241 5 3 4 39.299 78.599 0.411 3.35 12 18.6 1.1
242 7 0 4 39.299 78.599 0.411 3.35 12 13.7 0.6
243 3 6 0 39.683 79.367 0.414 3.3 6 106.4 17.7
244 6 3 0 39.683 79.367 0.414 3.3 6 184.6 53.2
245 1 6 5 39.791 79.583 0.415 3.28 12 5.9 0.1
246 6 1 5 39.791 79.583 0.415 3.28 12 5.9 0.1
247 3 6 1 39.989 79.978 0.417 3.26 12 46.5 6.7
248 6 3 1 39.989 79.978 0.417 3.26 12 26.5 2.2
249 2 2 8 40.035 80.071 0.418 3.25 12 60.5 11.3
250 8 0 0 40.06 80.12 0.418 3.25 6 38.1 2.2
251 4 5 2 40.153 80.305 0.419 3.24 12 1.0 0.0
252 5 4 2 40.153 80.305 0.419 3.24 12 40.2 5.0
253 1 7 3 40.174 80.348 0.419 3.23 12 3.0 0.0
254 7 1 3 40.174 80.348 0.419 3.23 12 25.7 2.0
255 5 0 7 40.347 80.693 0.42 3.21 12 13.8 0.6
256 8 0 1 40.365 80.731 0.42 3.21 12 38.3 4.5
257 1 3 8 40.411 80.823 0.421 3.2 12 1.1 0.0
258 3 1 8 40.411 80.823 0.421 3.2 12 3.4 0.0
259 2 6 4 40.43 80.86 0.421 3.2 12 21.7 1.4
260 6 2 4 40.43 80.86 0.421 3.2 12 13.0 0.5
261 6 0 6 40.516 81.032 0.422 3.19 12 21.2 1.4
262 3 4 6 40.891 81.782 0.425 3.15 12 39.3 4.6
263 4 3 6 40.891 81.782 0.425 3.15 12 44.1 5.8
264 3 6 2 40.903 81.807 0.425 3.15 12 89.4 23.8
265 6 3 2 40.903 81.807 0.425 3.15 12 77.2 17.8
266 1 0 9 41.084 82.169 0.427 3.13 12 1.6 0.0
267 3 3 7 41.097 82.193 0.427 3.13 12 54.8 8.9
268 2 7 0 41.186 82.372 0.427 3.12 6 21.7 0.7
269 7 2 0 41.186 82.372 0.427 3.12 6 11.0 0.2
270 8 0 2 41.278 82.555 0.428 3.11 12 12.6 0.5
271 2 4 7 41.471 82.941 0.43 3.09 12 20.5 1.2
272 4 2 7 41.471 82.941 0.43 3.09 12 63.0 11.6
273 2 7 1 41.489 82.978 0.43 3.09 12 27.0 2.1
274 7 2 1 41.489 82.978 0.43 3.09 12 26.7 2.1
275 4 0 8 41.535 83.07 0.43 3.08 12 46.5 6.3
276 2 5 6 41.639 83.278 0.431 3.07 12 93.0 25.2
277 5 2 6 41.639 83.278 0.431 3.07 12 110.1 35.3
278 4 4 5 41.667 83.333 0.432 3.07 12 26.2 2.0
279 4 5 3 41.673 83.346 0.432 3.07 12 3.4 0.0
280 5 4 3 41.673 83.346 0.432 3.07 12 34.8 3.5
281 1 1 9 41.832 83.663 0.433 3.05 12 9.0 0.2
282 3 5 5 42.04 84.079 0.435 3.03 12 27.0 2.1
283 5 3 5 42.04 84.079 0.435 3.03 12 29.5 2.5
284 7 0 5 42.04 84.079 0.435 3.03 12 27.5 2.2
285 2 0 9 42.205 84.409 0.436 3.02 12 8.8 0.2
286 1 7 4 42.299 84.599 0.437 3.01 12 19.9 1.1
287 7 1 4 42.299 84.599 0.437 3.01 12 23.6 1.6
288 2 7 2 42.397 84.794 0.438 3.0 12 35.1 3.5
289 7 2 2 42.397 84.794 0.438 3.0 12 31.8 2.9
290 3 6 3 42.418 84.837 0.438 3.0 12 22.0 1.4
291 6 3 3 42.418 84.837 0.438 3.0 12 1.9 0.0
292 1 5 7 42.589 85.178 0.439 2.99 12 47.3 6.3
293 5 1 7 42.589 85.178 0.439 2.99 12 6.8 0.1
294 2 3 8 42.653 85.306 0.44 2.98 12 0.5 0.0
295 3 2 8 42.653 85.306 0.44 2.98 12 32.5 3.0
296 8 0 3 42.791 85.581 0.441 2.97 12 9.9 0.3
297 1 6 6 43.129 86.257 0.444 2.94 12 14.6 0.6
298 6 1 6 43.129 86.257 0.444 2.94 12 36.9 3.8
299 2 6 5 43.156 86.312 0.444 2.94 12 65.9 12.1
300 6 2 5 43.156 86.312 0.444 2.94 12 65.2 11.9
301 1 2 9 43.321 86.641 0.445 2.93 12 63.2 11.1
302 2 1 9 43.321 86.641 0.445 2.93 12 31.5 2.8
303 1 4 8 43.397 86.793 0.446 2.92 12 118.8 39.2
304 4 1 8 43.397 86.793 0.446 2.92 12 93.2 24.1
305 1 8 0 43.421 86.842 0.446 2.92 6 79.7 8.8
306 8 1 0 43.421 86.842 0.446 2.92 6 9.2 0.1
307 1 8 1 43.722 87.445 0.449 2.9 12 26.4 1.9
308 8 1 1 43.722 87.445 0.449 2.9 12 19.5 1.0
309 4 5 4 43.786 87.573 0.449 2.9 12 48.1 6.4
310 5 4 4 43.786 87.573 0.449 2.9 12 63.7 11.2
311 2 7 3 43.905 87.81 0.45 2.89 12 58.1 9.3
312 7 2 3 43.905 87.81 0.45 2.89 12 30.9 2.6
313 3 0 9 44.063 88.126 0.451 2.88 12 20.6 1.2
314 5 5 0 44.163 88.327 0.452 2.87 6 114.6 17.9
315 6 0 7 44.446 88.892 0.455 2.86 12 18.4 0.9
316 5 5 1 44.464 88.929 0.455 2.86 12 26.1 1.8
317 3 6 4 44.528 89.057 0.455 2.85 12 36.8 3.7
318 6 3 4 44.528 89.057 0.455 2.85 12 112.2 34.0
319 4 6 0 44.534 89.069 0.455 2.85 6 8.5 0.1
320 6 4 0 44.534 89.069 0.455 2.85 6 19.7 0.5
321 1 8 2 44.626 89.251 0.456 2.85 12 41.3 4.6
322 8 1 2 44.626 89.251 0.456 2.85 12 32.7 2.9
323 3 4 7 44.817 89.634 0.458 2.84 12 43.1 5.0
324 4 3 7 44.817 89.634 0.458 2.84 12 46.0 5.7
325 4 6 1 44.835 89.671 0.458 2.84 12 2.6 0.0
326 6 4 1 44.835 89.671 0.458 2.84 12 23.8 1.5
327 5 0 8 44.881 89.762 0.458 2.83 12 72.3 14.0
328 8 0 4 44.899 89.798 0.458 2.83 12 10.0 0.3
329 4 4 6 44.984 89.968 0.459 2.83 12 99.9 26.7
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 0 0 4.614 9.229 9.57478 1118.4 84.1 84.5 5.6
2 1 1 0 8.01 16.019 5.528 1329.6 100.0 100.0 5.6
3 0 0 2 8.334 16.668 5.3145 100.3 7.5 7.5 5.6
4 1 1 1 9.036 18.073 4.90436 101.2 7.6 7.6 5.6
5 2 0 0 9.259 18.518 4.78739 36.1 2.7 2.7 5.6
6 1 0 2 9.542 19.084 4.6467 126.9 9.5 9.5 5.6
7 2 0 1 10.164 20.328 4.36506 21.5 1.6 1.6 5.6
8 1 1 2 11.599 23.197 3.83117 1116.8 84.0 83.6 5.6
9 2 0 2 12.507 25.013 3.55699 234.7 17.7 17.5 5.6
10 1 2 1 12.994 25.988 3.4258 222.7 16.8 16.6 5.6
11 1 0 3 13.404 26.808 3.32281 38.8 2.9 2.9 5.6
12 3 0 0 13.966 27.932 3.19159 385.8 29.0 28.8 5.6
13 1 1 3 14.965 29.93 2.98292 41.5 3.1 3.1 5.6
14 3 0 2 16.351 32.702 2.73611 654.9 49.3 48.6 5.6
15 0 0 4 16.851 33.701 2.65725 162.0 12.2 12.0 5.7
16 3 1 1 17.396 34.793 2.57637 85.8 6.5 6.4 5.7
17 2 1 3 17.713 35.427 2.5317 338.5 25.5 25.1 5.7
18 2 2 2 18.308 36.615 2.45218 87.8 6.6 6.5 5.7
19 1 1 4 18.762 37.523 2.39493 49.9 3.8 3.7 5.7
20 1 3 2 18.921 37.841 2.37551 113.3 8.5 8.4 5.7
21 2 0 4 19.362 38.724 2.32335 14.1 1.1 1.0 5.7
22 2 3 0 20.528 41.056 2.1966 50.2 3.8 3.7 5.7
23 4 0 2 20.667 41.333 2.18253 25.9 1.9 1.9 5.7
24 2 2 3 20.699 41.398 2.17928 292.6 22.0 21.6 5.7
25 3 2 1 20.982 41.964 2.15115 125.7 9.5 9.3 5.7
26 2 1 4 21.077 42.155 2.14187 15.2 1.1 1.1 5.7
27 3 1 3 21.254 42.507 2.12494 167.3 12.6 12.3 5.7
28 1 4 0 21.633 43.266 2.08939 137.7 10.4 10.1 5.7
29 1 0 5 21.788 43.576 2.07527 32.9 2.5 2.4 5.7
30 3 0 4 22.16 44.32 2.04211 20.5 1.5 1.5 5.7
31 3 2 2 22.299 44.598 2.03004 91.1 6.9 6.7 5.7
32 1 1 5 22.844 45.687 1.98415 55.7 4.2 4.1 5.7
33 2 0 5 23.357 46.715 1.94287 18.3 1.4 1.3 5.7
34 5 0 0 23.719 47.437 1.91496 160.7 12.1 11.8 5.7
35 1 3 4 24.21 48.42 1.87836 58.9 4.4 4.3 5.7
36 3 3 0 24.71 49.42 1.84267 38.9 2.9 2.8 5.7
37 2 1 5 24.85 49.699 1.83296 70.3 5.3 5.1 5.7
38 3 3 1 25.104 50.208 1.81559 71.2 5.4 5.2 5.8
39 4 2 1 25.583 51.166 1.7838 29.9 2.2 2.2 5.8
40 4 0 4 25.665 51.33 1.7785 39.8 3.0 2.9 5.8
41 0 0 6 25.774 51.547 1.7715 15.8 1.2 1.2 5.8
42 3 3 2 26.26 52.519 1.74099 130.9 9.8 9.5 5.8
43 1 5 0 26.61 53.221 1.71968 14.7 1.1 1.1 5.8
44 2 4 2 26.724 53.448 1.7129 17.0 1.3 1.2 5.8
45 5 1 1 26.984 53.968 1.69761 19.0 1.4 1.4 5.8
46 1 1 6 27.168 54.336 1.68699 106.0 8.0 7.7 5.8
47 1 3 5 27.655 55.31 1.65956 49.9 3.8 3.6 5.8
48 1 4 4 27.968 55.936 1.64246 182.6 13.7 13.2 5.8
49 6 0 0 28.861 57.723 1.5958 92.3 6.9 6.7 5.8
50 4 3 1 29.649 59.298 1.5571 19.7 1.5 1.4 5.8
51 5 0 4 29.723 59.447 1.55357 98.7 7.4 7.1 5.8
52 3 0 6 29.822 59.644 1.5489 30.3 2.3 2.2 5.8
53 5 2 0 30.159 60.318 1.53319 21.7 1.6 1.6 5.8
54 6 0 2 30.264 60.528 1.52838 47.5 3.6 3.4 5.8
55 2 4 4 30.999 61.998 1.49563 33.0 2.5 2.4 5.8
56 2 2 6 31.095 62.19 1.49146 83.9 6.3 6.0 5.8
57 4 1 5 31.126 62.252 1.49013 20.5 1.5 1.5 5.8
58 5 2 2 31.526 63.053 1.47311 92.5 7.0 6.6 5.9
59 1 5 4 32.245 64.49 1.44372 18.0 1.4 1.3 5.9
60 2 5 3 33.191 66.381 1.40709 54.9 4.1 3.9 5.9
61 3 3 5 33.587 67.175 1.39238 16.7 1.3 1.2 5.9
62 3 2 6 33.959 67.918 1.37894 22.0 1.7 1.6 5.9
63 4 1 6 34.755 69.51 1.3512 30.6 2.3 2.2 5.9
64 4 4 2 35.163 70.326 1.33752 32.8 2.5 2.3 5.9
65 0 0 8 35.433 70.867 1.32862 30.8 2.3 2.2 5.9
66 6 2 1 35.777 71.554 1.31754 37.8 2.8 2.7 5.9
67 1 0 8 35.825 71.65 1.31602 24.2 1.8 1.7 5.9
68 1 1 8 36.603 73.206 1.29184 22.2 1.7 1.6 6.0
69 4 4 3 36.746 73.492 1.28752 36.9 2.8 2.6 6.0
70 3 3 6 37.097 74.194 1.27706 22.2 1.7 1.6 6.0
71 1 7 0 37.4 74.8 1.26821 27.1 2.0 1.9 6.0
72 7 1 1 37.711 75.423 1.25928 22.6 1.7 1.6 6.0
73 2 3 7 38.075 76.15 1.24905 25.2 1.9 1.8 6.0
74 7 1 2 38.64 77.281 1.23357 58.0 4.4 4.0 6.0
75 4 4 4 38.92 77.841 1.22609 17.8 1.3 1.2 6.0
76 6 3 0 39.683 79.367 1.20631 70.9 5.3 4.9 6.0
77 2 2 8 40.035 80.071 1.19746 13.5 1.0 0.9 6.0
78 6 3 2 40.903 81.807 1.17638 52.1 3.9 3.6 6.1
79 7 2 1 41.489 82.978 1.16273 17.1 1.3 1.2 6.1
80 5 2 6 41.639 83.278 1.1593 62.5 4.7 4.3 6.1
81 6 2 5 43.156 86.312 1.12616 27.8 2.1 1.9 6.1
82 1 2 9 43.321 86.641 1.12273 13.9 1.0 0.9 6.1
83 1 4 8 43.397 86.793 1.12115 72.1 5.4 4.9 6.1
84 5 4 4 43.786 87.573 1.11317 17.5 1.3 1.2 6.2
85 5 5 0 44.163 88.327 1.1056 17.9 1.3 1.2 6.2
86 6 3 4 44.528 89.057 1.09842 38.3 2.9 2.6 6.2
87 5 0 8 44.881 89.762 1.09161 14.3 1.1 1.0 6.2
88 4 4 6 44.984 89.968 1.08964 26.7 2.0 1.8 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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