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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SPANGOLITE
1, DF
Cu(6)Al[SO(4)](OH)(12)Cl.3H(2)O
Hexagonal P 31c Z = 2
R =0.065 NR =1387
10 .10 .1994
Ref.Str.:
Hawthorne F.C., Kmata M., Eby R.K. (1993)
* Amer. Mineral., 78, 649-652
Reserv:
There are dsplacement factors in the article. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.254 alpha = 90.0
b = 8.254 beta = 90.0
c = 14.354 gamma = 120.0
Unit cell volume (cub. angs.) = 846.9
Molar volume ( cub.cm/mol.) = 255.06
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0915 0.4649 0.0 0.0 Cu = 1.00
2 0.7979 0.0405 0.9868 0.0 Cu = 1.00
3 0.0 0.0 0.7754 0.0 S = 1.00
4 0.3333 0.6667 0.1495 0.0 Cl = 1.00
5 0.6667 0.3333 0.9857 0.0 Al = 1.00
6 0.1835 0.0346 0.7407 0.0 O = 1.00
7 0.0 0.0 0.8783 0.0 O = 1.00
8 0.8086 0.2492 0.917 0.0 O = 1.00
9 0.5283 0.4121 0.0584 0.0 O = 1.00
10 0.2962 0.4517 0.9382 0.0 O = 1.00
11 0.0364 0.2176 0.0484 0.0 O = 1.00
12 0.552 0.0071 0.255 0.0 O = 0.5 , O = 0.0
13 0.644 0.097 0.25 0.0 O = 0.5 , O = 0.0
14 0.81 0.25 0.85 0.0 H = 1.00
15 0.53 0.41 0.13 0.0 H = 1.00
16 0.3 0.45 0.87 0.0 H = 1.00
17 0.04 0.22 0.12 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0915 0.4649 0.0
2 2 0.7979 0.0405 0.9868
3 3 0.0 0.0 0.7754
4 4 0.3333 0.6667 0.1495
5 5 0.6667 0.3333 0.9857
6 6 0.1835 0.0346 0.7407
7 7 0.0 0.0 0.8783
8 8 0.8086 0.2492 0.917
9 9 0.5283 0.4121 0.0584
10 10 0.2962 0.4517 0.9382
11 11 0.0364 0.2176 0.0484
12 12 0.552 0.0071 0.255
13 13 0.644 0.097 0.25
14 14 0.81 0.25 0.85
15 15 0.53 0.41 0.13
16 16 0.3 0.45 0.87
17 17 0.04 0.22 0.12
18 1 0.5351 0.6266 0.0
19 1 0.3734 0.9085 0.0
20 2 0.9595 0.7574 0.9868
21 2 0.2426 0.2021 0.9868
22 6 0.9654 0.1489 0.7407
23 6 0.8511 0.8165 0.7407
24 8 0.7508 0.5594 0.917
25 8 0.4406 0.1914 0.917
26 9 0.5879 0.1162 0.0584
27 9 0.8838 0.4717 0.0584
28 10 0.5483 0.8445 0.9382
29 10 0.1555 0.7038 0.9382
30 11 0.7824 0.8188 0.0484
31 11 0.1812 0.9636 0.0484
32 12 0.9929 0.5449 0.255
33 12 0.4551 0.448 0.255
34 13 0.903 0.547 0.25
35 13 0.453 0.356 0.25
36 14 0.75 0.56 0.85
37 14 0.44 0.19 0.85
38 15 0.59 0.12 0.13
39 15 0.88 0.47 0.13
40 16 0.55 0.85 0.87
41 16 0.15 0.7 0.87
42 17 0.78 0.82 0.12
43 17 0.18 0.96 0.12
44 1 0.4649 0.0915 0.5
45 2 0.0405 0.7979 0.4868
46 3 0.0 0.0 0.2754
47 4 0.6667 0.3333 0.6495
48 5 0.3333 0.6667 0.4857
49 6 0.0346 0.1835 0.2407
50 7 0.0 0.0 0.3783
51 8 0.2492 0.8086 0.417
52 9 0.4121 0.5283 0.5584
53 10 0.4517 0.2962 0.4382
54 11 0.2176 0.0364 0.5484
55 12 0.0071 0.552 0.755
56 13 0.097 0.644 0.75
57 14 0.25 0.81 0.35
58 15 0.41 0.53 0.63
59 16 0.45 0.3 0.37
60 17 0.22 0.04 0.62
61 1 0.6266 0.5351 0.5
62 1 0.9085 0.3734 0.5
63 2 0.7574 0.9595 0.4868
64 2 0.2021 0.2426 0.4868
65 6 0.1489 0.9654 0.2407
66 6 0.8165 0.8511 0.2407
67 8 0.5594 0.7508 0.417
68 8 0.1914 0.4406 0.417
69 9 0.1162 0.5879 0.5584
70 9 0.4717 0.8838 0.5584
71 10 0.8445 0.5483 0.4382
72 10 0.7038 0.1555 0.4382
73 11 0.8188 0.7824 0.5484
74 11 0.9636 0.1812 0.5484
75 12 0.5449 0.9929 0.755
76 12 0.448 0.4551 0.755
77 13 0.547 0.903 0.75
78 13 0.356 0.453 0.75
79 14 0.56 0.75 0.35
80 14 0.19 0.44 0.35
81 15 0.12 0.59 0.63
82 15 0.47 0.88 0.63
83 16 0.85 0.55 0.37
84 16 0.7 0.15 0.37
85 17 0.82 0.78 0.62
86 17 0.96 0.18 0.62
X-ray density (g/cm cub.) = 3.1
MU (1/cm) = 123.863 Mass attenuation coefficient (cm**2/g) = 39.902
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 3.348 6
2.8352 4
2.4258 8
1.959 10
1.9818 11
1.9341 9
1.978 10
2 Cu 3.348 6
2.4244 7
1.9562 8
1.979 11
2.3524 9
2.0039 10
1.9781 11
3 S 2.52 4
1.4802 6
1.477 7
1.4802 6
1.4802 6
4 Cl 4.344 21
3.4784 9
3.4494 10
3.5733 11
2.8938 12
3.4877 13
3.4777 9
3.4776 9
3.4493 10
3.449 10
3.5734 11
3.5726 11
2.8937 12
2.8944 12
3.4875 13
3.4883 13
3.7237 6
4.1725 8
3.7231 6
3.7238 6
4.1728 8
4.1728 8
5 Al 2.856 6
1.9077 8
1.8868 9
1.9082 8
1.9081 8
1.8862 9
1.8863 9
6 O 3.804 12
2.4175 7
2.4143 6
2.4143 6
3.1363 8
3.7237 4
2.7739 11
3.4971 12
2.936 13
3.1757 12
3.046 12
3.6685 13
3.0091 13
7 O 3.804 12
2.4175 6
3.207 8
3.3914 10
2.956 11
2.4174 6
2.4174 6
3.207 8
3.2071 8
3.3914 10
3.3915 10
2.956 11
2.9561 11
8 O 3.804 15
3.207 7
3.7935 9
3.5153 10
2.7661 11
3.1363 6
2.8292 8
2.8292 8
2.5775 9
2.5957 9
2.948 10
3.4098 10
3.2005 12
3.7782 13
3.1648 12
3.5219 13
9 O 3.804 12
3.4784 4
3.7935 8
2.7166 10
3.5446 11
2.5957 8
2.5775 8
2.722 9
2.722 9
2.9406 11
3.3655 11
2.9318 12
2.8065 13
10 O 3.804 11
3.4494 4
3.3914 7
3.5153 8
2.7166 9
2.5866 11
3.4098 8
2.948 8
2.8451 10
2.8451 10
2.907 12
2.7452 13
11 O 3.804 10
3.5733 4
2.956 7
2.7661 8
3.5446 9
2.5866 10
3.3655 9
2.9406 9
2.8862 11
2.8862 11
2.7739 6
12 O ,O 3.804 10
2.8938 4
0.7543 13
2.9318 9
3.3644 13
3.4971 6
3.2005 8
3.1759 6
3.0458 6
3.1647 8
2.907 10
13 O ,O 3.804 12
3.4877 4
0.7543 12
2.8065 9
3.3644 12
3.2288 13
3.2288 13
2.936 6
3.7782 8
3.6687 6
3.009 6
3.5219 8
2.7452 10
14 H 2.172 1
0.9618 8
15 H 2.172 3
1.0281 9
1.9732 12
1.8128 13
16 H 2.172 3
0.9798 10
2.0414 12
1.7804 13
17 H 2.172 2
1.0281 11
1.7553 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 0 0 2 6.161 12.322 0.07 170.66 2 334.4 5321.7
2 1 0 0 6.186 12.372 0.07 169.27 6 47.1 313.8
3 1 0 1 6.914 13.828 0.078 135.05 12 25.2 143.5
4 1 0 2 8.748 17.496 0.099 83.53 12 38.6 208.2
5 1 1 0 10.757 21.514 0.121 54.51 6 20.4 19.0
6 1 0 3 11.17 22.341 0.126 50.4 12 8.2 5.7
7 0 0 4 12.395 24.79 0.139 40.54 2 358.9 1455.7
8 1 1 -2 12.433 24.866 0.14 40.28 6 47.2 75.2
9 1 1 2 12.433 24.866 0.14 40.28 6 98.4 326.1
10 2 0 0 12.446 24.892 0.14 40.19 6 46.8 73.7
11 2 0 1 12.832 25.665 0.144 37.68 12 16.4 16.9
12 1 0 4 13.897 27.795 0.156 31.83 12 56.2 168.1
13 2 0 2 13.932 27.863 0.156 31.67 12 36.7 71.3
14 2 0 3 15.605 31.211 0.175 24.84 12 23.5 23.0
15 1 1 -4 16.526 33.052 0.185 21.95 6 21.7 8.7
16 1 1 4 16.526 33.052 0.185 21.95 6 92.4 156.8
17 2 1 0 16.565 33.13 0.185 21.84 12 90.2 297.2
18 1 0 5 16.807 33.614 0.188 21.16 12 53.2 100.3
19 2 1 -1 16.865 33.729 0.188 21.0 12 48.5 82.6
20 2 1 1 16.865 33.729 0.188 21.0 12 157.5 871.2
21 2 0 4 17.709 35.417 0.197 18.88 12 81.6 210.5
22 2 1 -2 17.736 35.472 0.198 18.82 12 92.4 268.7
23 2 1 2 17.736 35.472 0.198 18.82 12 233.7 1719.0
24 0 0 6 18.783 37.565 0.209 16.59 2 148.2 101.6
25 3 0 0 18.861 37.722 0.21 16.44 6 8.2 0.9
26 2 1 -3 19.112 38.224 0.213 15.97 12 109.1 318.0
27 2 1 3 19.112 38.224 0.213 15.97 12 181.7 881.9
28 3 0 1 19.129 38.259 0.213 15.93 12 1.9 0.1
29 1 0 6 19.848 39.697 0.22 14.68 12 16.0 6.3
30 3 0 2 19.915 39.83 0.221 14.57 12 46.5 52.6
31 2 0 5 20.13 40.26 0.223 14.23 12 42.3 42.7
32 2 1 -4 20.908 41.817 0.232 13.07 12 106.6 248.5
33 2 1 4 20.908 41.817 0.232 13.07 12 154.9 524.5
34 3 0 3 21.171 42.341 0.234 12.71 12 23.1 11.4
35 1 1 -6 21.849 43.698 0.242 11.84 6 40.0 15.9
36 1 1 6 21.849 43.698 0.242 11.84 6 74.8 55.4
37 2 2 0 21.919 43.837 0.242 11.76 6 22.9 5.2
38 2 0 6 22.796 45.592 0.252 10.76 12 34.8 21.8
39 3 0 4 22.833 45.667 0.252 10.72 12 18.7 6.3
40 2 2 -2 22.856 45.711 0.252 10.7 6 54.5 26.5
41 2 2 2 22.856 45.711 0.252 10.7 6 92.0 75.8
42 3 1 0 22.863 45.726 0.252 10.69 12 26.3 12.4
43 1 0 7 23.004 46.008 0.254 10.55 12 53.3 50.2
44 2 1 -5 23.048 46.097 0.254 10.5 12 92.1 149.0
45 2 1 5 23.048 46.097 0.254 10.5 12 182.2 583.2
46 3 1 -1 23.093 46.185 0.255 10.45 12 34.0 20.2
47 3 1 1 23.093 46.185 0.255 10.45 12 20.0 7.0
48 3 1 -2 23.771 47.542 0.262 9.79 12 31.5 16.3
49 3 1 2 23.771 47.542 0.262 9.79 12 8.8 1.3
50 3 0 5 24.842 49.684 0.273 8.86 12 17.5 4.6
51 3 1 -3 24.87 49.74 0.273 8.83 12 18.5 5.1
52 3 1 3 24.87 49.74 0.273 8.83 12 23.6 8.2
53 0 0 8 25.423 50.847 0.279 8.4 2 235.4 129.8
54 2 1 -6 25.472 50.943 0.279 8.37 12 165.9 385.1
55 2 1 6 25.472 50.943 0.279 8.37 12 202.4 573.5
56 2 2 -4 25.506 51.012 0.28 8.34 6 29.9 6.2
57 2 2 4 25.506 51.012 0.28 8.34 6 82.7 47.7
58 4 0 0 25.533 51.067 0.28 8.32 6 59.1 24.3
59 2 0 7 25.663 51.326 0.281 8.23 12 30.4 12.8
60 4 0 1 25.745 51.49 0.282 8.17 12 86.9 103.2
61 1 0 8 26.271 52.543 0.287 7.8 12 37.0 17.8
62 3 1 -4 26.352 52.704 0.288 7.74 12 30.8 12.3
63 3 1 4 26.352 52.704 0.288 7.74 12 53.2 36.7
64 4 0 2 26.372 52.744 0.288 7.73 12 49.5 31.6
65 3 0 6 27.146 54.293 0.296 7.24 12 50.1 30.4
66 4 0 3 27.395 54.79 0.299 7.09 12 41.3 20.2
67 1 1 -8 27.912 55.825 0.304 6.79 6 39.9 9.1
68 1 1 8 27.912 55.825 0.304 6.79 6 76.3 33.1
69 3 2 0 28.016 56.031 0.305 6.74 12 47.5 25.4
70 2 1 -7 28.137 56.274 0.306 6.67 12 107.5 128.9
71 2 1 7 28.137 56.274 0.306 6.67 12 139.2 216.4
72 3 1 -5 28.176 56.351 0.306 6.65 12 46.5 24.1
73 3 1 5 28.176 56.351 0.306 6.65 12 33.8 12.7
74 3 2 -1 28.214 56.428 0.307 6.63 12 34.7 13.3
75 3 2 1 28.214 56.428 0.307 6.63 12 6.4 0.5
76 2 0 8 28.709 57.418 0.312 6.37 12 52.9 29.9
77 4 0 4 28.785 57.57 0.313 6.34 12 36.0 13.7
78 3 2 -2 28.804 57.608 0.313 6.33 12 36.7 14.3
79 3 2 2 28.804 57.608 0.313 6.33 12 12.8 1.7
80 2 2 -6 29.536 59.071 0.32 5.98 6 37.8 7.1
81 2 2 6 29.536 59.071 0.32 5.98 6 64.1 20.5
82 4 1 0 29.592 59.183 0.321 5.95 12 203.5 412.5
83 1 0 9 29.659 59.319 0.321 5.92 12 25.6 6.5
84 3 0 7 29.709 59.418 0.322 5.9 12 28.8 8.2
85 3 2 -3 29.771 59.542 0.322 5.87 12 18.9 3.5
86 3 2 3 29.771 59.542 0.322 5.87 12 11.8 1.4
87 4 1 -1 29.783 59.567 0.322 5.87 12 164.6 265.8
88 4 1 1 29.783 59.567 0.322 5.87 12 172.7 292.9
89 3 1 -6 30.305 60.61 0.328 5.64 12 20.9 4.1
90 3 1 6 30.305 60.61 0.328 5.64 12 12.6 1.5
91 4 1 -2 30.354 60.708 0.328 5.62 12 109.1 111.9
92 4 1 2 30.354 60.708 0.328 5.62 12 117.6 130.1
93 4 0 5 30.512 61.025 0.33 5.56 12 42.9 17.1
94 2 1 -8 31.021 62.042 0.335 5.36 12 159.6 228.4
95 2 1 8 31.021 62.042 0.335 5.36 12 114.5 117.5
96 3 2 -4 31.093 62.187 0.335 5.33 12 22.2 4.4
97 3 2 4 31.093 62.187 0.335 5.33 12 60.7 32.9
98 4 1 -3 31.292 62.583 0.337 5.26 12 152.9 205.6
99 4 1 3 31.292 62.583 0.337 5.26 12 123.8 134.8
100 2 0 9 31.929 63.859 0.343 5.03 12 6.3 0.3
101 0 0 10 32.455 64.909 0.348 4.86 2 137.1 25.5
102 3 0 8 32.508 65.015 0.349 4.84 12 36.4 10.7
103 4 0 6 32.549 65.097 0.349 4.83 12 32.4 8.5
104 4 1 -4 32.578 65.156 0.35 4.82 12 112.2 101.5
105 4 1 4 32.578 65.156 0.35 4.82 12 124.2 124.3
106 5 0 0 32.602 65.203 0.35 4.81 6 62.0 15.4
107 3 1 -7 32.713 65.426 0.351 4.77 12 59.5 28.3
108 3 1 7 32.713 65.426 0.351 4.77 12 26.8 5.7
109 3 2 -5 32.748 65.496 0.351 4.76 12 19.2 2.9
110 3 2 5 32.748 65.496 0.351 4.76 12 43.7 15.2
111 5 0 1 32.783 65.566 0.351 4.75 12 69.0 37.8
112 1 0 10 33.185 66.37 0.355 4.63 12 48.9 18.5
113 5 0 2 33.325 66.649 0.357 4.59 12 27.3 5.7
114 3 3 0 34.051 68.102 0.363 4.39 6 2.4 0.0
115 2 1 -9 34.114 68.228 0.364 4.37 12 107.1 83.8
116 2 1 9 34.114 68.228 0.364 4.37 12 147.5 159.0
117 4 1 -5 34.194 68.389 0.365 4.35 12 111.1 89.7
118 4 1 5 34.194 68.389 0.365 4.35 12 97.6 69.2
119 5 0 3 34.217 68.434 0.365 4.34 12 36.4 9.6
120 1 1 -10 34.622 69.244 0.369 4.24 6 42.1 6.3
121 1 1 10 34.622 69.244 0.369 4.24 6 89.4 28.4
122 2 2 -8 34.674 69.347 0.369 4.22 6 30.7 3.3
123 2 2 8 34.674 69.347 0.369 4.22 6 75.8 20.3
124 3 2 -6 34.713 69.427 0.37 4.21 12 9.7 0.7
125 3 2 6 34.713 69.427 0.37 4.21 12 8.8 0.6
126 3 3 -2 34.759 69.518 0.37 4.2 6 75.8 20.2
127 3 3 2 34.759 69.518 0.37 4.2 6 32.2 3.6
128 4 2 0 34.765 69.529 0.37 4.2 12 85.6 51.6
129 4 0 7 34.872 69.745 0.371 4.18 12 46.3 14.9
130 4 2 -1 34.941 69.881 0.372 4.16 12 140.1 136.6
131 4 2 1 34.941 69.881 0.372 4.16 12 80.6 45.2
132 2 0 10 35.33 70.661 0.375 4.07 12 16.2 1.8
133 3 1 -8 35.381 70.763 0.376 4.06 12 9.3 0.6
134 3 1 8 35.381 70.763 0.376 4.06 12 4.8 0.2
135 5 0 4 35.449 70.898 0.376 4.04 12 41.7 11.7
136 4 2 -2 35.466 70.932 0.377 4.04 12 146.2 144.3
137 4 2 2 35.466 70.932 0.377 4.04 12 85.7 49.6
138 3 0 9 35.533 71.067 0.377 4.02 12 56.7 21.7
139 4 1 -6 36.122 72.245 0.383 3.89 12 88.1 50.5
140 4 1 6 36.122 72.245 0.383 3.89 12 121.0 95.4
141 4 2 -3 36.334 72.669 0.385 3.85 12 139.8 125.9
142 4 2 3 36.334 72.669 0.385 3.85 12 111.8 80.5
143 3 3 -4 36.846 73.692 0.389 3.75 6 114.3 41.0
144 3 3 4 36.846 73.692 0.389 3.75 6 40.4 5.1
145 5 1 0 36.868 73.736 0.389 3.74 12 30.9 6.0
146 1 0 11 36.873 73.747 0.39 3.74 12 19.2 2.3
147 3 2 -7 36.973 73.947 0.39 3.72 12 25.1 3.9
148 3 2 7 36.973 73.947 0.39 3.72 12 60.1 22.5
149 5 0 5 37.007 74.013 0.391 3.72 12 42.2 11.1
150 5 1 -1 37.04 74.08 0.391 3.71 12 18.2 2.1
151 5 1 1 37.04 74.08 0.391 3.71 12 15.6 1.5
152 2 1 -10 37.421 74.842 0.394 3.64 12 162.4 160.7
153 2 1 10 37.421 74.842 0.394 3.64 12 121.7 90.3
154 4 0 8 37.471 74.941 0.395 3.63 12 22.7 3.1
155 4 2 -4 37.537 75.074 0.395 3.62 12 105.7 67.8
156 4 2 4 37.537 75.074 0.395 3.62 12 101.2 62.1
157 5 1 -2 37.553 75.107 0.396 3.62 12 24.8 3.7
158 5 1 2 37.553 75.107 0.396 3.62 12 17.0 1.8
159 3 1 -9 38.305 76.61 0.402 3.49 12 36.5 7.8
160 3 1 9 38.305 76.61 0.402 3.49 12 23.9 3.4
161 4 1 -7 38.349 76.698 0.403 3.49 12 105.3 64.7
162 4 1 7 38.349 76.698 0.403 3.49 12 64.0 23.9
163 5 1 -3 38.404 76.808 0.403 3.48 12 37.6 8.2
164 5 1 3 38.404 76.808 0.403 3.48 12 4.1 0.1
165 3 0 10 38.791 77.582 0.407 3.42 12 37.8 8.2
166 5 0 6 38.878 77.757 0.407 3.41 12 17.1 1.7
167 2 0 11 38.933 77.865 0.408 3.4 12 28.4 4.6
168 4 2 -5 39.064 78.127 0.409 3.38 12 129.9 95.4
169 4 2 5 39.064 78.127 0.409 3.38 12 86.0 41.8
170 3 2 -8 39.52 79.039 0.413 3.32 12 9.9 0.5
171 3 2 8 39.52 79.039 0.413 3.32 12 55.5 17.1
172 5 1 -4 39.585 79.169 0.414 3.31 12 72.3 28.9
173 5 1 4 39.585 79.169 0.414 3.31 12 26.5 3.9
174 0 0 12 40.088 80.175 0.418 3.24 2 222.3 44.7
175 3 3 -6 40.234 80.467 0.419 3.23 6 93.1 23.4
176 3 3 6 40.234 80.467 0.419 3.23 6 18.9 1.0
177 6 0 0 40.282 80.565 0.42 3.22 6 13.8 0.5
178 4 0 9 40.341 80.683 0.42 3.21 12 35.0 6.6
179 6 0 1 40.449 80.899 0.421 3.2 12 10.0 0.5
180 1 0 12 40.761 81.523 0.424 3.16 12 33.8 6.1
181 2 2 -10 40.821 81.641 0.424 3.16 6 39.1 4.0
182 2 2 10 40.821 81.641 0.424 3.16 6 67.8 12.1
183 4 1 -8 40.869 81.739 0.425 3.15 12 83.6 36.8
184 4 1 8 40.869 81.739 0.425 3.15 12 117.0 72.2
185 4 2 -6 40.907 81.814 0.425 3.15 12 145.1 110.9
186 4 2 6 40.907 81.814 0.425 3.15 12 104.9 58.0
187 6 0 2 40.95 81.9 0.425 3.14 12 64.2 21.7
188 4 3 0 40.955 81.911 0.425 3.14 12 17.3 1.6
189 2 1 -11 40.961 81.921 0.426 3.14 12 126.2 83.8
190 2 1 11 40.961 81.921 0.426 3.14 12 78.3 32.3
191 5 0 7 41.057 82.115 0.426 3.13 12 45.8 11.0
192 5 1 -5 41.09 82.18 0.427 3.13 12 38.0 7.6
193 5 1 5 41.09 82.18 0.427 3.13 12 14.9 1.2
194 4 3 -1 41.122 82.244 0.427 3.13 12 19.0 1.9
195 4 3 1 41.122 82.244 0.427 3.13 12 5.3 0.1
196 3 1 -10 41.492 82.984 0.43 3.09 12 54.7 15.5
197 3 1 10 41.492 82.984 0.43 3.09 12 42.9 9.5
198 4 3 -2 41.621 83.242 0.431 3.07 12 24.3 3.0
199 4 3 2 41.621 83.242 0.431 3.07 12 11.1 0.6
200 6 0 3 41.782 83.564 0.433 3.06 12 43.4 9.7
201 1 1 -12 42.103 84.205 0.435 3.03 6 17.2 0.7
202 1 1 12 42.103 84.205 0.435 3.03 6 70.2 12.5
203 5 2 0 42.296 84.591 0.437 3.01 12 12.5 0.8
204 3 0 11 42.301 84.601 0.437 3.01 12 44.1 9.8
205 3 2 -9 42.354 84.708 0.437 3.01 12 28.0 3.9
206 3 2 9 42.354 84.708 0.437 3.01 12 43.1 9.3
207 4 3 -3 42.451 84.901 0.438 3.0 12 5.7 0.2
208 4 3 3 42.451 84.901 0.438 3.0 12 6.6 0.2
209 5 2 -1 42.461 84.922 0.438 3.0 12 12.4 0.8
210 5 2 1 42.461 84.922 0.438 3.0 12 15.2 1.2
211 2 0 12 42.771 85.541 0.441 2.97 12 50.6 12.7
212 5 1 -6 42.915 85.83 0.442 2.96 12 36.1 6.5
213 5 1 6 42.915 85.83 0.442 2.96 12 18.6 1.7
214 6 0 4 42.942 85.884 0.442 2.96 12 24.6 3.0
215 5 2 -2 42.958 85.916 0.442 2.96 12 46.3 10.6
216 5 2 2 42.958 85.916 0.442 2.96 12 65.4 21.2
217 4 2 -7 43.064 86.129 0.443 2.95 12 94.0 43.6
218 4 2 7 43.064 86.129 0.443 2.95 12 93.1 42.8
219 4 0 10 43.496 86.992 0.447 2.92 12 58.3 16.6
220 5 0 8 43.544 87.088 0.447 2.91 12 21.9 2.3
221 4 3 -4 43.608 87.217 0.448 2.91 12 40.9 8.1
222 4 3 4 43.608 87.217 0.448 2.91 12 36.1 6.3
223 4 1 -9 43.688 87.376 0.448 2.9 12 89.6 39.0
224 4 1 9 43.688 87.376 0.448 2.9 12 63.8 19.8
225 5 2 -3 43.784 87.568 0.449 2.9 12 7.1 0.2
226 5 2 3 43.784 87.568 0.449 2.9 12 33.8 5.5
227 6 0 5 44.428 88.857 0.454 2.86 12 35.7 6.1
228 2 1 -12 44.769 89.538 0.457 2.84 12 153.7 112.2
229 2 1 12 44.769 89.538 0.457 2.84 12 72.2 24.7
230 3 3 -8 44.875 89.751 0.458 2.83 6 110.9 29.2
231 3 3 8 44.875 89.751 0.458 2.83 6 37.7 3.4
232 1 0 13 44.902 89.804 0.458 2.83 12 44.0 9.2
233 5 2 -4 44.939 89.879 0.459 2.83 12 17.5 1.4
234 5 2 4 44.939 89.879 0.459 2.83 12 42.3 8.5
235 6 1 0 44.961 89.922 0.459 2.83 12 40.7 7.8
236 3 1 -11 44.966 89.932 0.459 2.83 12 45.2 9.7
237 3 1 11 44.966 89.932 0.459 2.83 12 14.9 1.1
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 0 2 6.161 12.322 7.177 5635.5 100.0 100.0 5.6
2 1 0 1 6.914 13.828 6.39865 143.5 2.5 2.5 5.6
3 1 0 2 8.748 17.496 5.06468 208.2 3.7 3.7 5.6
4 0 0 4 12.395 24.79 3.5885 1455.7 25.8 25.6 5.6
5 1 1 2 12.433 24.866 3.57767 474.9 8.4 8.4 5.6
6 1 0 4 13.897 27.795 3.20706 168.1 3.0 3.0 5.6
7 2 0 2 13.932 27.863 3.19933 71.3 1.3 1.3 5.6
8 1 1 4 16.526 33.052 2.70797 165.5 2.9 2.9 5.6
9 2 1 0 16.565 33.13 2.70176 297.2 5.3 5.2 5.6
10 1 0 5 16.807 33.614 2.66399 100.3 1.8 1.8 5.7
11 2 1 1 16.865 33.729 2.65513 953.8 16.9 16.7 5.7
12 2 1 2 17.736 35.472 2.52853 2198.1 39.0 38.3 5.7
13 0 0 6 18.783 37.565 2.39233 101.6 1.8 1.8 5.7
14 2 1 3 19.112 38.224 2.3526 1200.1 21.3 20.9 5.7
15 2 1 4 20.908 41.817 2.1584 773.0 13.7 13.4 5.7
16 1 1 6 21.849 43.698 2.06973 71.3 1.3 1.2 5.7
17 2 2 2 22.856 45.711 1.98316 121.0 2.1 2.1 5.7
18 2 1 5 23.048 46.097 1.96748 732.2 13.0 12.6 5.7
19 0 0 8 25.423 50.847 1.79425 129.8 2.3 2.2 5.8
20 2 1 6 25.472 50.943 1.79109 958.6 17.0 16.4 5.8
21 4 0 0 25.533 51.067 1.78704 78.3 1.4 1.3 5.8
22 4 0 1 25.745 51.49 1.77335 103.2 1.8 1.8 5.8
23 4 0 2 26.372 52.744 1.7341 80.6 1.4 1.4 5.8
24 2 1 7 28.137 56.274 1.63339 345.3 6.1 5.9 5.8
25 4 1 0 29.592 59.183 1.55986 412.5 7.3 7.0 5.8
26 4 1 1 29.783 59.567 1.55073 563.6 10.0 9.6 5.8
27 4 1 2 30.354 60.708 1.52427 242.0 4.3 4.1 5.8
28 2 1 8 31.021 62.042 1.49467 345.9 6.1 5.8 5.8
29 4 1 3 31.292 62.583 1.48304 340.4 6.0 5.7 5.8
30 4 1 4 32.578 65.156 1.43055 241.3 4.3 4.1 5.9
31 2 1 9 34.114 68.228 1.37344 242.8 4.3 4.1 5.9
32 4 1 5 34.194 68.389 1.3706 168.6 3.0 2.8 5.9
33 4 2 0 34.765 69.529 1.35088 75.4 1.3 1.3 5.9
34 4 2 1 34.941 69.881 1.34493 181.8 3.2 3.0 5.9
35 4 2 2 35.466 70.932 1.32757 205.7 3.7 3.4 5.9
36 4 1 6 36.122 72.245 1.30664 146.0 2.6 2.4 5.9
37 4 2 3 36.334 72.669 1.30006 206.3 3.7 3.4 6.0
38 2 1 10 37.421 74.842 1.26761 251.0 4.5 4.1 6.0
39 4 2 4 37.537 75.074 1.26426 135.3 2.4 2.2 6.0
40 4 1 7 38.349 76.698 1.24149 88.6 1.6 1.5 6.0
41 4 2 5 39.064 78.127 1.22231 137.2 2.4 2.3 6.0
42 4 1 8 40.869 81.739 1.17719 109.0 1.9 1.8 6.1
43 4 2 6 40.907 81.814 1.1763 168.8 3.0 2.7 6.1
44 2 1 11 40.961 81.921 1.17503 139.3 2.5 2.3 6.1
45 4 2 7 43.064 86.129 1.12809 86.3 1.5 1.4 6.1
46 4 1 9 43.688 87.376 1.11517 58.8 1.0 0.9 6.2
47 2 1 12 44.769 89.538 1.09376 136.9 2.4 2.2 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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