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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DIOPTASE
4, t-dioptase
Cu(6)Si(6)O(18).6H(2)O
Hexagonal R 3(-) Z = 18
R =0.052 NR =539
11 .1 .1991
Ref.Str.:
Belov N.V., Maksimov B.A., Nosik Yu.Z., Muradjan L.A. (1978)
* Dokl. Akad. Nauk SSSR, 239, 4, 842-846
Reserv:
Neutrongr., see U(ji) in the original
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 14.569 alpha = 90.0
b = 14.569 beta = 90.0
c = 7.779 gamma = 120.0
Unit cell volume (cub. angs.) = 1429.93
Molar volume ( cub.cm/mol.) = 47.85
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.2646 0.3376 0.3964 0.6 Cu = 1.00
2 0.1755 0.2177 0.0411 0.55 Si = 1.00
3 0.1805 0.1095 0.0825 0.67 O = 1.00
4 0.352 0.386 0.6019 0.56 O = 1.00
5 0.1605 0.2681 0.2141 0.72 O = 1.00
6 0.1408 0.1804 0.5783 1.79 O = 1.00
7 0.1512 0.1223 0.5567 3.34 H = 1.00
8 0.1108 0.1743 0.6911 2.46 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.2646 0.3376 0.3964
2 2 0.1755 0.2177 0.0411
3 3 0.1805 0.1095 0.0825
4 4 0.352 0.386 0.6019
5 5 0.1605 0.2681 0.2141
6 6 0.1408 0.1804 0.5783
7 7 0.1512 0.1223 0.5567
8 8 0.1108 0.1743 0.6911
9 1 0.6624 0.927 0.3964
10 1 0.073 0.7354 0.3964
11 2 0.7823 0.9578 0.0411
12 2 0.0422 0.8245 0.0411
13 3 0.8905 0.071 0.0825
14 3 0.929 0.8195 0.0825
15 4 0.614 0.966 0.6019
16 4 0.034 0.648 0.6019
17 5 0.7319 0.8924 0.2141
18 5 0.1076 0.8395 0.2141
19 6 0.8196 0.9604 0.5783
20 6 0.0396 0.8592 0.5783
21 7 0.8777 0.0289 0.5567
22 7 0.9711 0.8488 0.5567
23 8 0.8257 0.9365 0.6911
24 8 0.0635 0.8892 0.6911
25 1 0.329 0.2603 0.7298
26 1 0.4063 0.4021 0.0631
27 2 0.449 0.2911 0.3744
28 2 0.3755 0.4912 0.7078
29 3 0.5572 0.4043 0.4158
30 3 0.2623 0.4862 0.7492
31 4 0.2807 0.2993 0.9352
32 4 0.3673 0.3147 0.2686
33 5 0.3986 0.2257 0.5474
34 5 0.4409 0.5062 0.8808
35 6 0.4863 0.2937 0.9116
36 6 0.3729 0.5259 0.245
37 7 0.5444 0.3622 0.89
38 7 0.3044 0.5155 0.2234
39 8 0.4924 0.2698 0.0244
40 8 0.3968 0.5559 0.3578
41 1 0.7397 0.0687 0.7298
42 1 0.5979 0.0043 0.0631
43 1 0.9313 0.671 0.7298
44 1 0.9957 0.5936 0.0631
45 2 0.7089 0.1578 0.3744
46 2 0.5088 0.8844 0.7078
47 2 0.8422 0.551 0.3744
48 2 0.1156 0.6244 0.7078
49 3 0.5957 0.1528 0.4158
50 3 0.5138 0.7762 0.7492
51 3 0.8472 0.4428 0.4158
52 3 0.2238 0.7377 0.7492
53 4 0.7007 0.9813 0.9352
54 4 0.6853 0.0527 0.2686
55 4 0.0187 0.7193 0.9352
56 4 0.9473 0.6326 0.2686
57 5 0.7743 0.1728 0.5474
58 5 0.4938 0.9348 0.8808
59 5 0.8272 0.6014 0.5474
60 5 0.0652 0.5591 0.8808
61 6 0.7063 0.1925 0.9116
62 6 0.4741 0.8471 0.245
63 6 0.8075 0.5137 0.9116
64 6 0.1529 0.627 0.245
65 7 0.6378 0.1821 0.89
66 7 0.4845 0.789 0.2234
67 7 0.8179 0.4556 0.89
68 7 0.211 0.6955 0.2234
69 8 0.7302 0.2225 0.0244
70 8 0.4441 0.841 0.3578
71 8 0.7775 0.5076 0.0244
72 8 0.159 0.6031 0.3578
73 1 0.7354 0.6624 0.6036
74 2 0.8245 0.7823 0.9589
75 3 0.8195 0.8905 0.9175
76 4 0.648 0.614 0.3981
77 5 0.8395 0.7319 0.7859
78 6 0.8592 0.8196 0.4217
79 7 0.8488 0.8777 0.4433
80 8 0.8892 0.8257 0.3089
81 1 0.3376 0.073 0.6036
82 1 0.927 0.2646 0.6036
83 2 0.2177 0.0422 0.9589
84 2 0.9578 0.1755 0.9589
85 3 0.1095 0.929 0.9175
86 3 0.071 0.1805 0.9175
87 4 0.386 0.034 0.3981
88 4 0.966 0.352 0.3981
89 5 0.2681 0.1076 0.7859
90 5 0.8924 0.1605 0.7859
91 6 0.1804 0.0396 0.4217
92 6 0.9604 0.1408 0.4217
93 7 0.1223 0.9711 0.4433
94 7 0.0289 0.1512 0.4433
95 8 0.1743 0.0635 0.3089
96 8 0.9365 0.1108 0.3089
97 1 0.671 0.7397 0.2702
98 1 0.5936 0.5979 0.9369
99 2 0.551 0.7089 0.6256
100 2 0.6245 0.5088 0.2922
101 3 0.4428 0.5957 0.5842
102 3 0.7377 0.5138 0.2508
103 4 0.7193 0.7007 0.0648
104 4 0.6327 0.6853 0.7314
105 5 0.6014 0.7743 0.4526
106 5 0.5591 0.4938 0.1192
107 6 0.5137 0.7063 0.0884
108 6 0.6271 0.4741 0.755
109 7 0.4556 0.6378 0.11
110 7 0.6956 0.4845 0.7766
111 8 0.5076 0.7302 0.9756
112 8 0.6032 0.4441 0.6422
113 1 0.2603 0.9313 0.2702
114 1 0.4021 0.9957 0.9369
115 1 0.0687 0.329 0.2702
116 1 0.0043 0.4064 0.9369
117 2 0.2911 0.8422 0.6256
118 2 0.4912 0.1156 0.2922
119 2 0.1578 0.449 0.6256
120 2 0.8844 0.3756 0.2922
121 3 0.4043 0.8472 0.5842
122 3 0.4862 0.2238 0.2508
123 3 0.1528 0.5572 0.5842
124 3 0.7762 0.2623 0.2508
125 4 0.2993 0.0187 0.0648
126 4 0.3147 0.9473 0.7314
127 4 0.9813 0.2807 0.0648
128 4 0.0527 0.3674 0.7314
129 5 0.2257 0.8272 0.4526
130 5 0.5062 0.0652 0.1192
131 5 0.1728 0.3986 0.4526
132 5 0.9348 0.4409 0.1192
133 6 0.2937 0.8075 0.0884
134 6 0.5259 0.1529 0.755
135 6 0.1925 0.4863 0.0884
136 6 0.8471 0.373 0.755
137 7 0.3622 0.8179 0.11
138 7 0.5155 0.211 0.7766
139 7 0.1821 0.5444 0.11
140 7 0.789 0.3045 0.7766
141 8 0.2698 0.7775 0.9756
142 8 0.5559 0.159 0.6422
143 8 0.2225 0.4924 0.9756
144 8 0.841 0.3969 0.6422
X-ray density (g/cm cub.) = 3.29
MU (1/cm) = 121.206 Mass attenuation coefficient (cm**2/g) = 36.794
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 2.808 6
1.9431 4
1.9497 5
2.5239 6
1.9601 4
2.6593 6
1.9882 5
2 Si 2.1 4
1.6458 3
1.5995 5
1.618 4
1.6466 3
3 O 3.264 8
2.6731 5
2.6561 4
3.2097 4
2.6291 3
2.6293 3
2.6435 5
2.828 6
2.6569 4
4 O 3.264 9
3.0425 6
3.2097 3
2.6561 3
2.8436 4
2.8436 4
2.7705 5
2.6797 5
2.6569 3
2.9451 5
5 O 3.264 9
2.6731 3
3.0618 6
2.6798 4
2.7705 4
2.6436 3
3.0233 6
2.9451 4
2.597 5
3.1294 6
6 O 3.264 7
3.0425 4
3.0618 5
2.8281 3
3.0231 5
2.6847 6
2.6849 6
3.1294 5
7 H 1.632 1
0.9465 6
8 H 1.632 1
0.9644 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 1 0 6.07 12.14 0.069 175.9 6 241.0 2998.4
2 1 0 1 6.68 13.36 0.076 144.83 6 35.7 54.2
3 2 0 -1 9.045 18.089 0.102 78.0 6 212.7 1035.7
4 3 0 0 10.553 21.107 0.119 56.72 6 103.2 177.2
5 1 2 -1 10.921 21.843 0.123 52.82 6 121.1 227.3
6 2 1 1 10.921 21.843 0.123 52.82 6 208.7 675.3
7 1 0 -2 11.961 23.921 0.135 43.69 6 89.5 102.8
8 2 2 0 12.209 24.419 0.137 41.84 6 148.8 271.7
9 2 0 2 13.453 26.907 0.151 34.1 6 124.8 155.8
10 1 3 1 13.967 27.934 0.157 31.49 6 112.5 116.9
11 3 1 -1 13.967 27.934 0.157 31.49 6 241.6 539.5
12 1 2 2 14.807 29.613 0.166 27.81 6 106.3 92.3
13 2 1 -2 14.807 29.613 0.166 27.81 6 31.3 8.0
14 4 0 1 15.279 30.557 0.171 26.0 6 132.6 134.2
15 1 4 0 16.246 32.493 0.182 22.78 6 190.4 242.2
16 4 1 0 16.246 32.493 0.182 22.78 6 84.4 47.6
17 2 3 -1 16.495 32.991 0.184 22.04 6 173.0 193.4
18 3 2 1 16.495 32.991 0.184 22.04 6 283.9 521.2
19 1 3 -2 17.223 34.447 0.192 20.06 6 553.5 1803.4
20 3 1 2 17.223 34.447 0.192 20.06 6 165.3 160.9
21 0 0 3 17.281 34.562 0.193 19.92 2 248.9 120.7
22 4 0 -2 18.325 36.651 0.204 17.52 6 13.4 0.9
23 1 1 -3 18.38 36.76 0.205 17.4 6 278.9 397.2
24 1 1 3 18.38 36.76 0.205 17.4 6 129.1 85.1
25 3 3 0 18.495 36.991 0.206 17.16 6 51.7 13.5
26 5 0 -1 18.718 37.436 0.208 16.72 6 280.5 386.0
27 2 3 2 19.373 38.746 0.215 15.49 6 95.7 41.6
28 3 2 -2 19.373 38.746 0.215 15.49 6 12.3 0.7
29 2 4 1 19.748 39.496 0.219 14.85 6 321.8 451.2
30 4 2 -1 19.748 39.496 0.219 14.85 6 23.9 2.5
31 3 0 -3 20.425 40.85 0.227 13.77 6 19.9 1.6
32 3 0 3 20.425 40.85 0.227 13.77 6 187.0 141.3
33 1 5 -1 20.735 41.47 0.23 13.32 6 39.6 6.1
34 5 1 1 20.735 41.47 0.23 13.32 6 131.1 67.2
35 5 0 2 21.338 42.676 0.236 12.49 6 441.4 714.3
36 2 2 -3 21.386 42.772 0.237 12.43 6 2.2 0.0
37 2 2 3 21.386 42.772 0.237 12.43 6 138.4 69.8
38 6 0 0 21.488 42.975 0.238 12.3 6 38.3 5.3
39 2 4 -2 22.267 44.534 0.246 11.35 6 140.9 66.1
40 4 2 2 22.267 44.534 0.246 11.35 6 246.6 202.5
41 2 5 0 22.412 44.823 0.247 11.19 6 164.0 88.3
42 5 2 0 22.412 44.823 0.247 11.19 6 303.2 301.7
43 3 4 -1 22.602 45.204 0.249 10.97 6 4.0 0.1
44 4 3 1 22.602 45.204 0.249 10.97 6 74.2 17.7
45 1 5 2 23.166 46.332 0.255 10.38 6 147.8 66.6
46 5 1 -2 23.166 46.332 0.255 10.38 6 106.8 34.7
47 1 0 4 23.626 47.251 0.26 9.93 6 31.7 2.9
48 1 4 -3 24.083 48.166 0.265 9.5 6 64.4 11.6
49 1 4 3 24.083 48.166 0.265 9.5 6 107.4 32.2
50 4 1 -3 24.083 48.166 0.265 9.5 6 79.8 17.8
51 4 1 3 24.083 48.166 0.265 9.5 6 7.2 0.1
52 1 6 1 24.356 48.711 0.268 9.26 6 46.3 5.8
53 6 1 -1 24.356 48.711 0.268 9.26 6 174.4 82.7
54 2 0 -4 24.486 48.972 0.269 9.15 6 69.0 12.8
55 3 4 2 24.889 49.778 0.273 8.82 6 112.2 32.6
56 4 3 -2 24.889 49.778 0.273 8.82 6 72.9 13.7
57 4 4 0 25.022 50.044 0.275 8.71 6 179.3 82.2
58 1 2 -4 25.325 50.65 0.278 8.48 6 50.7 6.4
59 2 1 4 25.325 50.65 0.278 8.48 6 108.3 29.2
60 3 3 -3 25.76 51.52 0.282 8.15 6 148.0 52.4
61 3 3 3 25.76 51.52 0.282 8.15 6 87.7 18.4
62 3 5 1 26.019 52.039 0.285 7.97 6 303.0 214.7
63 5 3 -1 26.019 52.039 0.285 7.97 6 0.7 0.0
64 7 0 1 26.019 52.039 0.285 7.97 6 129.4 39.2
65 1 6 -2 26.528 53.057 0.29 7.63 6 350.7 275.3
66 6 1 2 26.528 53.057 0.29 7.63 6 46.8 4.9
67 2 6 -1 26.823 53.646 0.293 7.44 6 17.3 0.7
68 6 2 1 26.823 53.646 0.293 7.44 6 245.9 132.0
69 1 3 4 26.945 53.89 0.294 7.36 6 378.0 308.6
70 3 1 -4 26.945 53.89 0.294 7.36 6 289.7 181.2
71 1 7 0 27.446 54.893 0.299 7.06 6 6.9 0.1
72 7 1 0 27.446 54.893 0.299 7.06 6 118.7 29.2
73 4 0 4 27.73 55.461 0.302 6.9 6 41.0 3.4
74 3 5 -2 28.1 56.2 0.306 6.69 6 188.5 69.8
75 5 3 2 28.1 56.2 0.306 6.69 6 113.3 25.2
76 7 0 -2 28.1 56.2 0.306 6.69 6 204.4 82.0
77 6 0 -3 28.139 56.279 0.306 6.67 6 9.4 0.2
78 6 0 3 28.139 56.279 0.306 6.67 6 7.0 0.1
79 2 3 -4 28.501 57.002 0.31 6.48 6 75.6 10.9
80 3 2 4 28.501 57.002 0.31 6.48 6 140.7 37.6
81 2 6 2 28.864 57.728 0.313 6.3 6 232.2 99.7
82 6 2 -2 28.864 57.728 0.313 6.3 6 63.8 7.5
83 2 5 -3 28.903 57.806 0.314 6.28 6 48.7 4.4
84 2 5 3 28.903 57.806 0.314 6.28 6 20.0 0.7
85 5 2 -3 28.903 57.806 0.314 6.28 6 82.1 12.4
86 5 2 3 28.903 57.806 0.314 6.28 6 159.1 46.6
87 3 6 0 28.984 57.969 0.315 6.24 6 58.6 6.3
88 6 3 0 28.984 57.969 0.315 6.24 6 218.7 87.6
89 4 5 -1 29.143 58.286 0.316 6.16 6 38.7 2.7
90 5 4 1 29.143 58.286 0.316 6.16 6 38.0 2.6
91 8 0 -1 29.89 59.78 0.323 5.82 6 55.4 5.2
92 1 0 -5 29.924 59.848 0.324 5.81 6 59.5 6.0
93 5 0 -4 30.004 60.008 0.325 5.77 6 11.6 0.2
94 2 7 1 30.626 61.252 0.331 5.51 6 26.7 1.2
95 7 2 -1 30.626 61.252 0.331 5.51 6 17.5 0.5
96 2 0 5 30.66 61.319 0.331 5.5 6 133.0 28.6
97 2 4 4 30.738 61.477 0.332 5.47 6 399.9 256.7
98 4 2 -4 30.738 61.477 0.332 5.47 6 287.1 132.3
99 4 5 2 31.085 62.17 0.335 5.33 6 11.1 0.2
100 5 4 -2 31.085 62.17 0.335 5.33 6 165.9 43.1
101 4 4 -3 31.122 62.244 0.336 5.32 6 175.6 48.1
102 4 4 3 31.122 62.244 0.336 5.32 6 311.1 151.1
103 1 2 5 31.385 62.77 0.338 5.22 6 77.8 9.3
104 2 1 -5 31.385 62.77 0.338 5.22 6 111.7 19.1
105 1 5 -4 31.463 62.925 0.339 5.19 6 10.3 0.2
106 5 1 4 31.463 62.925 0.339 5.19 6 22.5 0.8
107 8 0 2 31.805 63.61 0.342 5.07 6 59.5 5.3
108 5 5 0 31.918 63.837 0.343 5.03 6 314.9 146.5
109 1 8 -1 32.068 64.137 0.345 4.98 6 295.9 128.0
110 8 1 1 32.068 64.137 0.345 4.98 6 42.0 2.6
111 2 7 -2 32.516 65.031 0.349 4.84 6 134.3 25.6
112 7 2 2 32.516 65.031 0.349 4.84 6 114.1 18.5
113 4 6 1 32.776 65.552 0.351 4.75 6 59.7 5.0
114 6 4 -1 32.776 65.552 0.351 4.75 6 15.5 0.3
115 1 3 -5 32.808 65.617 0.352 4.74 6 255.3 90.7
116 3 1 5 32.808 65.617 0.352 4.74 6 338.3 159.3
117 3 4 -4 32.884 65.768 0.352 4.72 6 54.5 4.1
118 4 3 4 32.884 65.768 0.352 4.72 6 85.7 10.2
119 1 7 -3 33.254 66.508 0.356 4.61 6 45.4 2.8
120 1 7 3 33.254 66.508 0.356 4.61 6 89.4 10.8
121 7 1 -3 33.254 66.508 0.356 4.61 6 198.4 53.2
122 7 1 3 33.254 66.508 0.356 4.61 6 284.4 109.4
123 9 0 0 33.33 66.659 0.357 4.59 6 125.4 21.2
124 3 7 -1 33.476 66.952 0.358 4.54 6 390.5 203.3
125 7 3 1 33.476 66.952 0.358 4.54 6 159.2 33.8
126 4 0 -5 33.508 67.016 0.358 4.54 6 18.1 0.4
127 1 8 2 33.914 67.828 0.362 4.42 6 0.9 0.0
128 8 1 -2 33.914 67.828 0.362 4.42 6 189.0 46.3
129 2 8 0 34.024 68.047 0.363 4.39 6 124.1 19.8
130 8 2 0 34.024 68.047 0.363 4.39 6 218.6 61.6
131 2 3 5 34.2 68.401 0.365 4.35 6 55.8 4.0
132 3 2 -5 34.2 68.401 0.365 4.35 6 12.5 0.2
133 1 6 4 34.275 68.549 0.366 4.33 6 221.3 62.2
134 6 1 -4 34.275 68.549 0.366 4.33 6 174.1 38.5
135 4 6 -2 34.602 69.205 0.369 4.24 6 106.3 14.1
136 6 4 2 34.602 69.205 0.369 4.24 6 72.2 6.5
137 3 6 -3 34.637 69.275 0.369 4.23 6 191.0 45.3
138 3 6 3 34.637 69.275 0.369 4.23 6 246.4 75.4
139 6 3 -3 34.637 69.275 0.369 4.23 6 421.3 220.5
140 6 3 3 34.637 69.275 0.369 4.23 6 192.7 46.2
141 3 7 2 35.285 70.569 0.375 4.08 6 245.4 72.1
142 7 3 -2 35.285 70.569 0.375 4.08 6 61.4 4.5
143 5 0 5 35.566 71.132 0.378 4.01 6 33.2 1.3
144 3 5 4 35.639 71.278 0.378 4.0 6 106.3 13.3
145 5 3 -4 35.639 71.278 0.378 4.0 6 152.8 27.4
146 7 0 4 35.639 71.278 0.378 4.0 6 103.2 12.5
147 4 7 0 36.068 72.136 0.382 3.9 6 50.2 2.9
148 7 4 0 36.068 72.136 0.382 3.9 6 134.1 20.6
149 1 9 1 36.21 72.419 0.383 3.88 6 104.2 12.3
150 5 6 -1 36.21 72.419 0.383 3.88 6 112.0 14.3
151 6 5 1 36.21 72.419 0.383 3.88 6 75.4 6.5
152 9 1 -1 36.21 72.419 0.383 3.88 6 28.2 0.9
153 2 4 -5 36.24 72.481 0.384 3.87 6 298.2 101.0
154 4 2 5 36.24 72.481 0.384 3.87 6 100.7 11.5
155 2 6 -4 36.313 72.626 0.384 3.85 6 183.6 38.1
156 6 2 4 36.313 72.626 0.384 3.85 6 99.8 11.3
157 0 0 6 36.45 72.9 0.386 3.83 2 365.4 50.0
158 1 5 5 36.91 73.819 0.39 3.74 6 65.2 4.7
159 5 1 -5 36.91 73.819 0.39 3.74 6 130.1 18.6
160 1 1 -6 37.118 74.236 0.392 3.7 6 82.2 7.3
161 1 1 6 37.118 74.236 0.392 3.7 6 271.4 79.9
162 5 5 -3 37.333 74.666 0.394 3.66 6 88.9 8.5
163 5 5 3 37.333 74.666 0.394 3.66 6 110.8 13.2
164 3 8 1 37.544 75.089 0.396 3.62 6 18.5 0.4
165 8 3 -1 37.544 75.089 0.396 3.62 6 42.7 1.9
166 1 9 -2 37.962 75.923 0.399 3.55 6 18.2 0.3
167 5 6 2 37.962 75.923 0.399 3.55 6 35.1 1.3
168 6 5 -2 37.962 75.923 0.399 3.55 6 205.7 44.1
169 9 1 2 37.962 75.923 0.399 3.55 6 46.4 2.2
170 10 0 1 38.205 76.411 0.401 3.51 6 323.6 107.9
171 3 4 5 38.235 76.471 0.402 3.51 6 63.6 4.2
172 4 3 -5 38.235 76.471 0.402 3.51 6 148.5 22.7
173 4 5 -4 38.307 76.613 0.402 3.49 6 6.9 0.0
174 5 4 4 38.307 76.613 0.402 3.49 6 67.8 4.7
175 3 0 -6 38.441 76.883 0.404 3.47 6 11.6 0.1
176 3 0 6 38.441 76.883 0.404 3.47 6 180.5 33.2
177 9 0 -3 38.654 77.308 0.405 3.44 6 99.8 10.1
178 9 0 3 38.654 77.308 0.405 3.44 6 48.9 2.4
179 2 9 -1 38.863 77.725 0.407 3.41 6 121.7 14.8
180 9 2 1 38.863 77.725 0.407 3.41 6 8.9 0.1
181 8 0 -4 38.963 77.927 0.408 3.39 6 82.1 6.7
182 2 2 -6 39.097 78.195 0.409 3.38 6 16.5 0.3
183 2 2 6 39.097 78.195 0.409 3.38 6 68.1 4.6
184 3 8 -2 39.276 78.551 0.411 3.35 6 52.6 2.7
185 8 3 2 39.276 78.551 0.411 3.35 6 170.6 28.6
186 2 8 -3 39.309 78.618 0.411 3.35 6 157.9 24.5
187 2 8 3 39.309 78.618 0.411 3.35 6 21.4 0.4
188 8 2 -3 39.309 78.618 0.411 3.35 6 197.7 38.4
189 8 2 3 39.309 78.618 0.411 3.35 6 57.2 3.2
190 6 6 0 39.379 78.759 0.412 3.34 6 219.9 47.4
191 1 6 -5 39.547 79.093 0.413 3.31 6 155.9 23.6
192 6 1 5 39.547 79.093 0.413 3.31 6 166.4 26.9
193 2 7 4 39.617 79.234 0.414 3.3 6 57.5 3.2
194 7 2 -4 39.617 79.234 0.414 3.3 6 129.3 16.2
195 10 0 -2 39.928 79.856 0.417 3.26 6 192.5 35.5
196 1 10 0 40.031 80.063 0.418 3.25 6 159.6 24.3
197 10 1 0 40.031 80.063 0.418 3.25 6 62.7 3.7
198 5 7 1 40.168 80.336 0.419 3.23 6 163.0 25.2
199 7 5 -1 40.168 80.336 0.419 3.23 6 99.9 9.5
200 2 9 2 40.577 81.155 0.422 3.19 6 302.8 85.7
201 9 2 -2 40.577 81.155 0.422 3.19 6 151.3 21.4
202 4 8 -1 40.817 81.633 0.424 3.16 6 150.2 20.9
203 8 4 1 40.817 81.633 0.424 3.16 6 12.1 0.1
204 3 5 -5 40.846 81.692 0.425 3.15 6 126.5 14.8
205 5 3 5 40.846 81.692 0.425 3.15 6 51.7 2.5
206 7 0 -5 40.846 81.692 0.425 3.15 6 27.5 0.7
207 1 8 -4 40.916 81.832 0.425 3.15 6 214.7 42.6
208 8 1 4 40.916 81.832 0.425 3.15 6 74.3 5.1
209 1 4 -6 41.049 82.097 0.426 3.13 6 123.0 13.9
210 1 4 6 41.049 82.097 0.426 3.13 6 13.9 0.2
211 4 1 -6 41.049 82.097 0.426 3.13 6 83.7 6.4
212 4 1 6 41.049 82.097 0.426 3.13 6 28.7 0.8
213 4 7 -3 41.258 82.515 0.428 3.11 6 125.8 14.4
214 4 7 3 41.258 82.515 0.428 3.11 6 102.9 9.7
215 7 4 -3 41.258 82.515 0.428 3.11 6 149.2 20.3
216 7 4 3 41.258 82.515 0.428 3.11 6 246.7 55.5
217 3 9 0 41.327 82.655 0.429 3.1 6 38.0 1.3
218 9 3 0 41.327 82.655 0.429 3.1 6 45.2 1.9
219 2 6 5 41.493 82.985 0.43 3.09 6 77.4 5.4
220 6 2 -5 41.493 82.985 0.43 3.09 6 93.5 7.9
221 4 6 4 41.562 83.125 0.431 3.08 6 9.8 0.1
222 6 4 -4 41.562 83.125 0.431 3.08 6 12.3 0.1
223 5 7 -2 41.87 83.74 0.433 3.05 6 99.1 8.8
224 7 5 2 41.87 83.74 0.433 3.05 6 52.2 2.4
225 3 7 -4 42.207 84.413 0.436 3.02 6 55.0 2.7
226 7 3 4 42.207 84.413 0.436 3.02 6 37.0 1.2
227 3 3 -6 42.338 84.677 0.437 3.01 6 66.6 3.9
228 3 3 6 42.338 84.677 0.437 3.01 6 47.7 2.0
229 4 8 2 42.514 85.027 0.439 2.99 6 20.6 0.4
230 8 4 -2 42.514 85.027 0.439 2.99 6 26.3 0.6
231 11 0 -1 42.751 85.502 0.441 2.97 6 93.6 7.7
232 2 10 1 43.393 86.786 0.446 2.92 6 70.0 4.2
233 10 2 -1 43.393 86.786 0.446 2.92 6 259.1 57.6
234 4 5 5 43.423 86.845 0.446 2.92 6 51.1 2.2
235 5 4 -5 43.423 86.845 0.446 2.92 6 53.4 2.4
236 5 8 0 43.9 87.8 0.45 2.89 6 88.9 6.7
237 8 5 0 43.9 87.8 0.45 2.89 6 33.3 0.9
238 6 7 -1 44.035 88.069 0.451 2.88 6 1.4 0.0
239 7 6 1 44.035 88.069 0.451 2.88 6 153.2 19.8
240 8 0 5 44.064 88.128 0.451 2.88 6 87.9 6.5
241 1 0 7 44.093 88.186 0.452 2.88 6 8.0 0.1
242 6 0 -6 44.264 88.528 0.453 2.87 6 20.4 0.4
243 6 0 6 44.264 88.528 0.453 2.87 6 53.6 2.4
244 11 0 2 44.439 88.877 0.454 2.86 6 35.1 1.0
245 6 6 -3 44.472 88.943 0.455 2.86 6 158.8 21.1
246 6 6 3 44.472 88.943 0.455 2.86 6 28.4 0.7
247 2 7 -5 44.705 89.409 0.457 2.84 6 83.9 5.9
248 7 2 5 44.705 89.409 0.457 2.84 6 86.5 6.2
249 2 0 -7 44.734 89.468 0.457 2.84 6 72.5 4.4
250 1 9 4 44.774 89.547 0.457 2.84 6 125.6 13.2
251 5 6 -4 44.774 89.547 0.457 2.84 6 1.7 0.0
252 6 5 4 44.774 89.547 0.457 2.84 6 62.7 3.3
253 9 1 -4 44.774 89.547 0.457 2.84 6 132.8 14.7
254 2 5 -6 44.905 89.81 0.458 2.83 6 65.4 3.6
255 2 5 6 44.905 89.81 0.458 2.83 6 180.3 27.0
256 5 2 -6 44.905 89.81 0.458 2.83 6 136.9 15.6
257 5 2 6 44.905 89.81 0.458 2.83 6 140.2 16.3
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 1 1 0 6.07 12.14 7.2845 2998.4 100.0 100.0 5.6
2 1 0 1 6.68 13.36 6.62162 54.2 1.8 1.8 5.6
3 2 0 1 9.045 18.089 4.89982 1035.7 34.5 34.4 5.6
4 3 0 0 10.553 21.107 4.20571 177.2 5.9 5.9 5.6
5 2 1 1 10.921 21.843 4.06566 902.6 30.1 29.9 5.6
6 1 0 2 11.961 23.921 3.7169 102.8 3.4 3.4 5.6
7 2 2 0 12.209 24.419 3.64225 271.7 9.1 9.0 5.6
8 2 0 2 13.453 26.907 3.31081 155.8 5.2 5.1 5.6
9 3 1 1 13.967 27.934 3.19132 656.4 21.9 21.7 5.6
10 1 2 2 14.807 29.613 3.0141 100.3 3.3 3.3 5.6
11 4 0 1 15.279 30.557 2.92311 134.2 4.5 4.4 5.6
12 1 4 0 16.246 32.493 2.75328 289.8 9.7 9.5 5.6
13 3 2 1 16.495 32.991 2.71285 714.6 23.8 23.5 5.6
14 1 3 2 17.223 34.447 2.60145 1964.4 65.5 64.5 5.7
15 0 0 3 17.281 34.562 2.593 120.7 4.0 4.0 5.7
16 1 1 3 18.38 36.76 2.44285 482.3 16.1 15.8 5.7
17 5 0 1 18.718 37.436 2.40029 386.0 12.9 12.6 5.7
18 2 3 2 19.373 38.746 2.3221 42.3 1.4 1.4 5.7
19 2 4 1 19.748 39.496 2.27972 453.7 15.1 14.8 5.7
20 3 0 3 20.425 40.85 2.20721 142.9 4.8 4.7 5.7
21 5 1 1 20.735 41.47 2.17567 73.3 2.4 2.4 5.7
22 5 0 2 21.338 42.676 2.11693 714.3 23.8 23.2 5.7
23 2 2 3 21.386 42.772 2.11237 69.8 2.3 2.3 5.7
24 4 2 2 22.267 44.534 2.03283 268.6 9.0 8.7 5.7
25 5 2 0 22.412 44.823 2.02036 390.0 13.0 12.7 5.7
26 1 5 2 23.166 46.332 1.95802 101.3 3.4 3.3 5.7
27 4 1 3 24.083 48.166 1.88765 61.6 2.1 2.0 5.7
28 6 1 1 24.356 48.711 1.86781 88.5 3.0 2.9 5.7
29 3 4 2 24.889 49.778 1.83024 46.3 1.5 1.5 5.7
30 4 4 0 25.022 50.044 1.82113 82.2 2.7 2.7 5.7
31 2 1 4 25.325 50.65 1.80077 35.6 1.2 1.1 5.8
32 3 3 3 25.76 51.52 1.77238 70.8 2.4 2.3 5.8
33 3 5 1 26.019 52.039 1.75593 253.9 8.5 8.2 5.8
34 1 6 2 26.528 53.057 1.72461 280.2 9.3 9.0 5.8
35 6 2 1 26.823 53.646 1.70703 132.0 4.4 4.2 5.8
36 1 3 4 26.945 53.89 1.69988 489.9 16.3 15.7 5.8
37 7 0 2 28.1 56.2 1.63538 177.0 5.9 5.7 5.8
38 3 2 4 28.501 57.002 1.61425 48.5 1.6 1.6 5.8
39 2 6 2 28.864 57.728 1.59566 107.2 3.6 3.4 5.8
40 5 2 3 28.903 57.806 1.59371 64.1 2.1 2.0 5.8
41 6 3 0 28.984 57.969 1.58961 93.9 3.1 3.0 5.8
42 2 4 4 30.738 61.477 1.50705 389.0 13.0 12.4 5.8
43 5 4 2 31.085 62.17 1.49189 43.1 1.4 1.4 5.8
44 4 4 3 31.122 62.244 1.4903 199.2 6.6 6.3 5.8
45 5 5 0 31.918 63.837 1.4569 146.5 4.9 4.6 5.9
46 1 8 1 32.068 64.137 1.45081 130.6 4.4 4.1 5.9
47 2 7 2 32.516 65.031 1.433 44.0 1.5 1.4 5.9
48 3 1 5 32.808 65.617 1.42163 250.0 8.3 7.9 5.9
49 7 1 3 33.254 66.508 1.40471 176.2 5.9 5.6 5.9
50 3 7 1 33.476 66.952 1.39648 237.1 7.9 7.5 5.9
51 8 1 2 33.914 67.828 1.38057 46.3 1.5 1.5 5.9
52 8 2 0 34.024 68.047 1.37664 81.4 2.7 2.6 5.9
53 1 6 4 34.275 68.549 1.36778 100.7 3.4 3.2 5.9
54 6 3 3 34.637 69.275 1.35522 387.3 12.9 12.2 5.9
55 3 7 2 35.285 70.569 1.3335 76.6 2.6 2.4 5.9
56 5 3 4 35.639 71.278 1.32197 53.1 1.8 1.7 5.9
57 5 6 1 36.21 72.419 1.30392 34.0 1.1 1.1 5.9
58 2 4 5 36.24 72.481 1.30297 112.5 3.8 3.5 5.9
59 2 6 4 36.313 72.626 1.30072 49.4 1.6 1.5 6.0
60 0 0 6 36.45 72.9 1.2965 50.0 1.7 1.6 6.0
61 1 1 6 37.118 74.236 1.27644 87.3 2.9 2.7 6.0
62 9 1 2 37.962 75.923 1.25221 47.6 1.6 1.5 6.0
63 10 0 1 38.205 76.411 1.24544 107.9 3.6 3.3 6.0
64 3 0 6 38.441 76.883 1.23897 33.2 1.1 1.0 6.0
65 8 3 2 39.276 78.551 1.21677 31.3 1.0 1.0 6.0
66 8 2 3 39.309 78.618 1.21591 66.5 2.2 2.0 6.0
67 6 6 0 39.379 78.759 1.21408 47.4 1.6 1.5 6.0
68 6 1 5 39.547 79.093 1.20979 50.6 1.7 1.6 6.0
69 10 0 2 39.928 79.856 1.20015 35.5 1.2 1.1 6.0
70 5 7 1 40.168 80.336 1.19418 34.7 1.2 1.1 6.0
71 2 9 2 40.577 81.155 1.18418 107.1 3.6 3.3 6.1
72 4 8 1 40.817 81.633 1.17845 39.0 1.3 1.2 6.1
73 1 8 4 40.916 81.832 1.17609 47.7 1.6 1.5 6.1
74 7 4 3 41.258 82.515 1.16807 100.0 3.3 3.1 6.1
75 10 2 1 43.393 86.786 1.12122 66.5 2.2 2.0 6.1
76 9 1 4 44.774 89.547 1.09367 31.1 1.0 0.9 6.2
77 5 2 6 44.905 89.81 1.09115 62.5 2.1 1.9 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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