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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HUNTITE
2, analogue
CaAl(3)[BO(3)](4)
Monoclinic C 2/c Z = 4
R =0.05 NR =3641
18 .4 .1994
Ref.Str.:
Belokoneva E.L., Simonov M.A., Pashkova A.V., Timchenko T.I.
Belov N.V. (1980)
* Dokl. Akad. Nauk SSSR, 255, 854-858
Reserv:
There are U(ij) in the article. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.262 alpha = 90.0
b = 9.365 beta = 103.41
c = 11.138 gamma = 90.0
Unit cell volume (cub. angs.) = 736.83
Molar volume ( cub.cm/mol.) = 110.95
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0374 0.25 0.28 Nd = 1.00
2 0.0 0.5894 0.25 0.16 Al = 1.00
3 0.0577 0.2506 0.5288 0.16 Al = 1.00
4 0.1938 0.3144 0.2224 0.35 B = 1.00
5 0.2516 0.0281 0.0057 0.35 B = 1.00
6 0.1877 0.5417 0.7418 0.39 O = 1.00
7 0.2492 0.1194 0.4961 0.34 O = 1.00
8 0.0604 0.2434 0.1376 0.36 O = 1.00
9 0.4047 0.1025 0.0744 0.27 O = 1.00
10 0.3399 0.237 0.2944 0.32 O = 1.00
11 0.4045 0.4009 0.0625 0.33 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0374 0.25
2 2 0.0 0.5894 0.25
3 3 0.0577 0.2506 0.5288
4 4 0.1938 0.3144 0.2224
5 5 0.2516 0.0281 0.0057
6 6 0.1877 0.5417 0.7418
7 7 0.2492 0.1194 0.4961
8 8 0.0604 0.2434 0.1376
9 9 0.4047 0.1025 0.0744
10 10 0.3399 0.237 0.2944
11 11 0.4045 0.4009 0.0625
12 1 0.0 0.9626 0.75
13 2 0.0 0.4106 0.75
14 3 0.9423 0.7494 0.4712
15 4 0.8062 0.6856 0.7776
16 5 0.7484 0.9719 0.9943
17 6 0.8123 0.4583 0.2582
18 7 0.7508 0.8806 0.5039
19 8 0.9396 0.7566 0.8624
20 9 0.5953 0.8975 0.9256
21 10 0.6601 0.763 0.7056
22 11 0.5955 0.5991 0.9375
23 3 0.0577 0.7494 0.0288
24 4 0.1938 0.6856 0.7224
25 5 0.2516 0.9719 0.5057
26 6 0.1877 0.4583 0.2418
27 7 0.2492 0.8806 0.9961
28 8 0.0604 0.7566 0.6376
29 9 0.4047 0.8975 0.5744
30 10 0.3399 0.763 0.7944
31 11 0.4045 0.5991 0.5625
32 3 0.9423 0.2506 0.9712
33 4 0.8062 0.3144 0.2776
34 5 0.7484 0.0281 0.4943
35 6 0.8123 0.5417 0.7582
36 7 0.7508 0.1194 0.0039
37 8 0.9396 0.2434 0.3624
38 9 0.5953 0.1025 0.4256
39 10 0.6601 0.237 0.2056
40 11 0.5955 0.4009 0.4375
41 1 0.5 0.4626 0.75
42 2 0.5 0.9106 0.75
43 3 0.5577 0.2494 0.0288
44 4 0.6938 0.1856 0.7224
45 5 0.7516 0.4719 0.5057
46 6 0.6877 0.9583 0.2418
47 7 0.7492 0.3806 0.9961
48 8 0.5604 0.2566 0.6376
49 9 0.9047 0.3975 0.5744
50 10 0.8399 0.263 0.7944
51 11 0.9045 0.0991 0.5625
52 1 0.5 0.5374 0.25
53 2 0.5 0.0894 0.25
54 3 0.4423 0.7506 0.9712
55 4 0.3062 0.8144 0.2776
56 5 0.2484 0.5281 0.4943
57 6 0.3123 0.0417 0.7582
58 7 0.2508 0.6194 0.0039
59 8 0.4396 0.7434 0.3624
60 9 0.0953 0.6025 0.4256
61 10 0.1601 0.737 0.2056
62 11 0.0955 0.9009 0.4375
63 3 0.5577 0.7506 0.5288
64 4 0.6938 0.8144 0.2224
65 5 0.7516 0.5281 0.0057
66 6 0.6877 0.0417 0.7418
67 7 0.7492 0.6194 0.4961
68 8 0.5604 0.7434 0.1376
69 9 0.9047 0.6025 0.0744
70 10 0.8399 0.737 0.2944
71 11 0.9045 0.9009 0.0625
72 3 0.4423 0.2494 0.4712
73 4 0.3062 0.1856 0.7776
74 5 0.2484 0.4719 0.9943
75 6 0.3123 0.9583 0.2582
76 7 0.2508 0.3806 0.5039
77 8 0.4396 0.2566 0.8624
78 9 0.0953 0.3975 0.9256
79 10 0.1601 0.263 0.7056
80 11 0.0955 0.0991 0.9375
X-ray density (g/cm cub.) = 4.15
MU (1/cm) = 599.478 Mass attenuation coefficient (cm**2/g) = 144.486
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Nd 2.82 6
2.395 8
2.395 8
2.3674 6
2.4093 11
2.4093 11
2.3674 6
2 Al 2.316 6
1.8524 6
1.8524 6
1.9213 9
1.9426 10
1.9213 9
1.9426 10
3 Al 2.316 6
1.9522 7
1.8541 8
1.9097 9
1.8935 11
1.9251 7
1.9404 10
4 B 1.872 3
1.3595 8
1.3782 10
1.3672 6
5 B 1.872 3
1.3829 9
1.3853 7
1.3801 11
6 O 3.264 10
3.1974 8
2.3988 8
2.3579 10
2.8661 11
2.7742 6
2.7832 9
2.9396 7
3.1734 7
2.665 9
2.6415 10
7 O 3.264 11
2.7166 10
2.4285 9
2.6586 8
2.8061 9
2.755 8
2.7763 11
2.9396 6
2.3497 11
3.1734 6
2.4476 7
2.8935 10
8 O 3.264 11
3.0503 9
2.3514 10
3.1763 11
3.1974 6
2.3988 6
2.6586 7
2.8386 8
3.17 10
2.755 7
2.8284 9
2.6687 11
9 O 3.264 11
3.0503 8
2.8891 10
2.7976 11
3.068 9
2.4285 7
2.8061 7
2.43 10
2.7832 6
2.6649 6
2.8284 8
2.4041 11
10 O 3.264 11
2.7166 7
2.3514 8
2.8891 9
3.132 11
2.3579 6
3.17 8
2.43 9
2.7298 10
2.64 11
2.6415 6
2.8935 7
11 O 3.264 10
3.1763 8
2.7976 9
3.132 10
2.8641 11
2.8661 6
2.64 10
2.7763 7
2.3497 7
2.6687 8
2.4041 9
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 7.85 15.701 0.089 104.26 4 138.4 1472.3
2 1 1 -1 8.153 16.307 0.092 96.49 4 36.8 96.3
3 0 0 2 8.175 16.349 0.092 95.97 2 149.5 790.3
4 0 2 0 9.468 18.937 0.107 70.98 2 94.8 235.2
5 1 1 1 9.512 19.023 0.107 70.32 4 12.3 7.8
6 1 1 -2 10.253 20.506 0.116 60.21 4 137.6 840.6
7 0 2 1 10.324 20.647 0.116 59.36 4 100.0 437.4
8 1 1 2 12.394 24.788 0.139 40.55 4 119.6 427.2
9 0 2 2 12.559 25.117 0.141 39.43 4 195.7 1113.1
10 2 0 0 12.597 25.193 0.142 39.18 2 215.6 671.0
11 1 1 -3 13.356 26.712 0.15 34.63 4 36.8 34.6
12 2 0 -2 13.36 26.721 0.15 34.61 2 146.8 274.6
13 2 2 -1 15.618 31.237 0.175 24.8 4 147.0 394.9
14 0 2 3 15.626 31.252 0.175 24.77 4 75.8 105.0
15 1 3 0 15.651 31.301 0.175 24.69 4 144.8 381.3
16 1 3 -1 15.811 31.622 0.177 24.15 4 16.3 4.7
17 2 2 0 15.853 31.706 0.177 24.01 4 78.0 107.6
18 1 1 3 15.887 31.774 0.178 23.9 4 115.9 236.7
19 2 2 -2 16.478 32.956 0.184 22.09 4 338.6 1865.1
20 0 0 4 16.522 33.044 0.185 21.96 2 374.3 1133.1
21 1 3 1 16.58 33.16 0.185 21.79 4 110.8 197.0
22 2 0 2 16.657 33.314 0.186 21.58 2 169.0 227.1
23 1 1 -4 16.966 33.931 0.189 20.73 4 147.4 331.7
24 1 3 -2 17.033 34.066 0.19 20.55 4 133.9 271.5
25 2 2 1 17.142 34.283 0.191 20.27 4 145.1 314.5
26 2 2 -3 18.295 36.59 0.204 17.58 4 147.1 280.4
27 2 0 -4 18.403 36.807 0.205 17.35 2 2.7 0.0
28 1 3 2 18.453 36.906 0.205 17.25 4 144.7 266.1
29 1 3 -3 19.138 38.276 0.213 15.92 4 149.5 262.2
30 0 2 4 19.18 38.36 0.213 15.84 4 183.6 393.3
31 3 1 -1 19.19 38.38 0.213 15.82 4 19.2 4.3
32 0 4 0 19.208 38.417 0.214 15.79 2 159.4 147.8
33 2 2 2 19.299 38.597 0.215 15.63 4 148.5 253.8
34 3 1 -2 19.59 39.181 0.218 15.11 4 179.6 359.4
35 0 4 1 19.67 39.339 0.218 14.98 4 134.5 199.6
36 3 1 0 19.713 39.426 0.219 14.91 4 186.9 383.6
37 1 1 4 19.725 39.451 0.219 14.89 4 113.7 141.8
38 2 2 -4 20.854 41.708 0.231 13.15 4 112.9 123.5
39 3 1 -3 20.87 41.739 0.231 13.13 4 16.6 2.7
40 1 1 -5 20.881 41.762 0.231 13.11 4 15.9 2.4
41 0 4 2 21.003 42.006 0.233 12.94 4 138.4 182.8
42 1 3 3 21.054 42.108 0.233 12.87 4 144.4 197.7
43 3 1 1 21.102 42.204 0.234 12.81 4 71.3 47.9
44 1 3 -4 21.912 43.825 0.242 11.77 4 121.3 127.6
45 2 2 3 22.112 44.224 0.244 11.53 4 121.0 124.3
46 3 1 -4 22.907 45.814 0.253 10.65 4 160.5 202.1
47 0 2 5 23.06 46.12 0.254 10.49 4 76.3 45.0
48 2 4 -1 23.079 46.159 0.254 10.47 4 173.1 231.0
49 0 4 3 23.085 46.169 0.255 10.46 4 137.5 145.8
50 3 1 2 23.23 46.46 0.256 10.31 4 178.8 242.9
51 2 4 0 23.249 46.497 0.256 10.3 4 126.5 121.5
52 2 0 4 23.359 46.718 0.257 10.19 2 197.6 146.5
53 2 4 -2 23.706 47.412 0.261 9.85 4 103.4 77.5
54 3 3 -1 23.747 47.494 0.261 9.81 4 100.5 73.0
55 1 1 5 23.812 47.624 0.262 9.75 4 158.8 181.2
56 2 2 -5 23.969 47.938 0.264 9.61 4 106.8 80.8
57 3 3 -2 24.085 48.171 0.265 9.5 4 137.9 133.1
58 3 3 0 24.19 48.379 0.266 9.41 4 126.1 110.2
59 1 3 4 24.2 48.4 0.266 9.4 4 131.5 119.8
60 2 4 1 24.201 48.402 0.266 9.4 4 163.4 184.9
61 1 1 -6 25.033 50.066 0.275 8.7 4 131.2 110.3
62 2 4 -3 25.083 50.167 0.275 8.66 4 184.3 216.8
63 1 5 0 25.18 50.36 0.276 8.59 4 81.6 42.1
64 3 3 -3 25.181 50.361 0.276 8.59 4 116.9 86.5
65 1 3 -5 25.191 50.382 0.276 8.58 4 103.5 67.7
66 4 0 -2 25.23 50.461 0.277 8.55 2 151.5 72.3
67 0 0 6 25.251 50.501 0.277 8.53 2 189.1 112.5
68 1 5 -1 25.288 50.577 0.277 8.51 4 132.5 110.0
69 3 3 1 25.382 50.764 0.278 8.43 4 135.6 114.2
70 2 2 4 25.421 50.841 0.279 8.4 4 127.5 100.7
71 3 1 -5 25.564 51.128 0.28 8.3 4 38.4 9.0
72 2 0 -6 25.577 51.153 0.28 8.29 2 166.7 84.9
73 0 4 4 25.777 51.555 0.282 8.14 4 106.3 67.7
74 1 5 1 25.818 51.636 0.283 8.11 4 150.1 134.7
75 4 0 0 25.86 51.72 0.283 8.08 2 179.6 96.0
76 2 4 2 25.872 51.743 0.283 8.07 4 92.5 50.9
77 3 1 3 25.961 51.922 0.284 8.01 4 59.5 20.9
78 1 5 -2 26.136 52.273 0.286 7.89 4 90.9 48.1
79 3 3 -4 26.966 53.932 0.294 7.35 4 129.3 90.5
80 2 4 -4 27.128 54.255 0.296 7.25 4 133.7 95.4
81 4 2 -1 27.132 54.264 0.296 7.25 4 87.6 40.9
82 1 5 2 27.164 54.328 0.296 7.23 4 72.3 27.9
83 4 2 -2 27.187 54.375 0.297 7.21 4 215.9 247.6
84 0 2 6 27.206 54.413 0.297 7.2 4 218.6 253.6
85 3 3 2 27.253 54.506 0.297 7.17 4 112.1 66.4
86 2 2 -6 27.516 55.032 0.3 7.02 4 244.2 308.4
87 4 0 -4 27.526 55.052 0.3 7.01 2 263.1 178.8
88 1 5 -3 27.675 55.351 0.301 6.93 4 160.6 131.6
89 1 3 5 27.773 55.545 0.302 6.87 4 119.4 72.2
90 4 2 0 27.785 55.571 0.303 6.86 4 160.2 129.7
91 4 2 -3 27.948 55.895 0.304 6.77 4 90.2 40.6
92 1 1 6 28.124 56.248 0.306 6.68 4 80.5 31.9
93 2 4 3 28.17 56.341 0.306 6.65 4 150.5 111.0
94 3 1 -6 28.728 57.455 0.312 6.36 4 152.1 108.5
95 1 3 -6 28.873 57.747 0.313 6.29 4 95.4 42.2
96 0 4 5 28.971 57.942 0.314 6.24 4 127.3 74.5
97 4 2 1 29.115 58.23 0.316 6.18 4 94.3 40.5
98 2 2 5 29.129 58.257 0.316 6.17 4 106.5 51.6
99 1 5 3 29.152 58.305 0.316 6.16 4 122.7 68.3
100 3 1 4 29.186 58.373 0.317 6.14 4 152.0 104.5
101 4 0 2 29.282 58.565 0.317 6.1 2 141.9 45.2
102 3 3 -5 29.356 58.712 0.318 6.06 4 54.7 13.3
103 4 2 -4 29.377 58.755 0.318 6.05 4 100.2 44.7
104 1 1 -7 29.412 58.824 0.319 6.04 4 69.7 21.6
105 0 6 0 29.571 59.143 0.32 5.96 2 159.5 55.9
106 3 3 3 29.718 59.437 0.322 5.9 4 89.0 34.4
107 2 4 -5 29.749 59.498 0.322 5.88 4 153.3 101.8
108 1 5 -4 29.835 59.67 0.323 5.85 4 84.3 30.6
109 0 6 1 29.907 59.815 0.324 5.81 4 114.5 56.2
110 0 6 2 30.903 61.805 0.333 5.4 4 63.1 15.9
111 2 4 4 31.012 62.024 0.334 5.36 4 45.9 8.3
112 4 2 2 31.067 62.133 0.335 5.34 4 108.4 46.2
113 3 5 -1 31.333 62.666 0.338 5.24 4 195.8 148.0
114 4 2 -5 31.42 62.839 0.338 5.21 4 84.0 27.1
115 2 2 -7 31.433 62.865 0.339 5.21 4 124.7 59.6
116 2 0 6 31.479 62.958 0.339 5.19 2 207.3 82.2
117 0 2 7 31.611 63.223 0.34 5.14 4 80.7 24.7
118 3 5 -2 31.614 63.229 0.34 5.14 4 107.0 43.3
119 3 5 0 31.701 63.403 0.341 5.11 4 114.2 49.1
120 1 5 4 31.71 63.42 0.341 5.11 4 40.6 6.2
121 1 3 6 31.713 63.426 0.341 5.11 4 129.2 62.8
122 3 3 -6 32.275 64.55 0.347 4.91 4 123.1 54.8
123 4 0 -6 32.324 64.648 0.347 4.9 2 127.3 29.2
124 3 1 -7 32.326 64.652 0.347 4.9 4 28.7 3.0
125 5 1 -2 32.474 64.949 0.349 4.85 4 80.0 22.8
126 2 6 -1 32.518 65.036 0.349 4.83 4 148.1 78.1
127 0 6 3 32.522 65.044 0.349 4.83 4 105.4 39.6
128 4 4 -1 32.53 65.059 0.349 4.83 4 144.5 74.3
129 3 5 -3 32.537 65.074 0.349 4.83 4 35.9 4.6
130 1 5 -5 32.545 65.091 0.349 4.83 4 68.5 16.7
131 4 4 -2 32.579 65.158 0.35 4.82 4 20.0 1.4
132 0 4 6 32.596 65.192 0.35 4.81 4 13.1 0.6
133 5 1 -1 32.652 65.304 0.35 4.79 4 81.7 23.6
134 2 6 0 32.653 65.305 0.35 4.79 4 84.1 24.9
135 1 1 7 32.678 65.355 0.35 4.78 4 109.8 42.5
136 3 3 4 32.704 65.408 0.351 4.78 4 119.4 50.1
137 3 5 1 32.708 65.416 0.351 4.77 4 63.3 14.1
138 3 1 5 32.84 65.68 0.352 4.73 4 69.2 16.7
139 2 4 -6 32.874 65.748 0.352 4.72 4 68.1 16.1
140 1 3 -7 32.915 65.831 0.353 4.71 4 58.4 11.8
141 5 1 -3 32.934 65.868 0.353 4.7 4 107.5 40.0
142 2 6 -2 33.02 66.039 0.354 4.68 4 54.7 10.3
143 4 4 0 33.116 66.233 0.355 4.65 4 71.9 17.7
144 2 2 6 33.195 66.39 0.355 4.63 4 121.1 50.0
145 4 4 -3 33.263 66.526 0.356 4.61 4 142.3 68.7
146 2 6 1 33.42 66.841 0.358 4.56 4 159.5 85.5
147 5 1 0 33.462 66.924 0.358 4.55 4 79.0 20.9
148 4 2 3 33.582 67.164 0.359 4.51 4 85.7 24.5
149 4 2 -6 34.017 68.034 0.363 4.39 4 124.5 50.2
150 5 1 -4 34.018 68.035 0.363 4.39 4 70.5 16.1
151 1 1 -8 34.043 68.085 0.363 4.39 4 106.6 36.7
152 2 0 -8 34.051 68.102 0.363 4.39 2 145.8 34.4
153 3 5 -4 34.072 68.145 0.364 4.38 4 90.7 26.5
154 2 6 -3 34.144 68.288 0.364 4.36 4 138.1 61.2
155 4 4 1 34.323 68.645 0.366 4.31 4 137.9 60.5
156 3 5 2 34.323 68.646 0.366 4.31 4 105.5 35.4
157 2 4 5 34.335 68.67 0.366 4.31 4 139.3 61.6
158 4 4 -4 34.562 69.124 0.368 4.25 4 116.0 42.1
159 0 0 8 34.664 69.329 0.369 4.23 2 192.3 57.6
160 0 6 4 34.721 69.442 0.37 4.21 4 21.0 1.4
161 1 5 5 34.779 69.558 0.37 4.2 4 49.2 7.5
162 2 6 2 34.8 69.6 0.37 4.19 4 32.3 3.2
163 5 1 1 34.882 69.764 0.371 4.17 4 8.7 0.2
164 4 0 4 34.98 69.959 0.372 4.15 2 178.1 48.5
165 3 3 -7 35.672 71.345 0.379 3.99 4 15.9 0.7
166 5 1 -5 35.698 71.397 0.379 3.98 4 108.6 34.6
167 2 2 -8 35.704 71.408 0.379 3.98 4 47.4 6.6
168 1 5 -6 35.754 71.508 0.379 3.97 4 89.1 23.2
169 5 3 -2 35.814 71.628 0.38 3.96 4 107.2 33.5
170 2 6 -4 35.863 71.726 0.38 3.95 4 7.4 0.2
171 1 7 0 35.873 71.746 0.38 3.95 4 12.9 0.5
172 1 7 -1 35.961 71.922 0.381 3.93 4 154.0 68.6
173 5 3 -1 35.984 71.967 0.381 3.92 4 73.4 15.6
174 1 3 7 36.008 72.016 0.382 3.92 4 69.1 13.8
175 4 4 2 36.119 72.239 0.383 3.89 4 90.3 23.4
176 3 3 5 36.163 72.327 0.383 3.89 4 109.2 34.2
177 3 5 -5 36.185 72.371 0.383 3.88 4 133.6 51.0
178 5 3 -3 36.253 72.506 0.384 3.87 4 106.2 32.1
179 0 2 8 36.305 72.61 0.384 3.86 4 135.5 52.1
180 3 1 -8 36.33 72.66 0.385 3.85 4 108.6 33.4
181 1 7 1 36.393 72.787 0.385 3.84 4 214.7 130.4
182 4 4 -5 36.448 72.895 0.386 3.83 4 129.9 47.6
183 2 4 -7 36.46 72.919 0.386 3.82 4 142.5 57.2
184 3 5 3 36.511 73.022 0.386 3.81 4 200.9 113.4
185 4 2 4 36.614 73.228 0.387 3.79 4 202.7 114.9
186 0 4 7 36.626 73.252 0.387 3.79 4 120.1 40.3
187 1 7 -2 36.656 73.311 0.388 3.79 4 13.4 0.5
188 5 3 0 36.759 73.518 0.388 3.77 4 99.3 27.4
189 2 6 3 36.761 73.522 0.388 3.77 4 147.3 60.2
190 5 1 2 36.882 73.764 0.39 3.74 4 83.1 19.0
191 3 1 6 36.898 73.796 0.39 3.74 4 122.8 41.5
192 4 2 -7 37.126 74.252 0.392 3.7 4 64.5 11.3
193 5 3 -4 37.293 74.586 0.393 3.67 4 106.6 30.7
194 1 3 -8 37.317 74.634 0.394 3.66 4 92.2 22.9
195 0 6 5 37.46 74.92 0.395 3.64 4 91.2 22.3
196 1 7 2 37.512 75.024 0.395 3.63 4 25.3 1.7
197 1 1 8 37.52 75.039 0.395 3.63 4 84.3 19.0
198 2 2 7 37.622 75.243 0.396 3.61 4 95.0 24.0
199 1 7 -3 37.944 75.888 0.399 3.55 4 143.2 53.6
200 5 1 -6 37.945 75.891 0.399 3.55 4 81.1 17.2
201 2 4 6 38.111 76.223 0.401 3.53 4 59.0 9.0
202 5 3 1 38.126 76.253 0.401 3.52 4 121.0 38.0
203 2 6 -5 38.146 76.292 0.401 3.52 4 142.2 52.5
204 1 5 6 38.326 76.652 0.403 3.49 4 63.4 10.3
205 4 4 3 38.477 76.954 0.404 3.47 4 123.4 38.9
206 3 5 -6 38.844 77.688 0.407 3.41 4 77.5 15.1
207 4 4 -6 38.889 77.779 0.408 3.41 4 70.5 12.5
208 5 3 -5 38.916 77.833 0.408 3.4 4 82.1 16.9
209 1 1 -9 38.981 77.962 0.408 3.39 4 31.6 2.5
210 4 0 -8 39.154 78.308 0.41 3.37 2 338.5 142.2
211 1 7 3 39.212 78.424 0.41 3.36 4 86.9 18.7
212 3 5 4 39.241 78.483 0.411 3.36 4 97.5 23.5
213 2 6 4 39.275 78.551 0.411 3.35 4 48.1 5.7
214 5 1 3 39.433 78.867 0.412 3.33 4 86.0 18.1
215 1 5 -7 39.438 78.875 0.412 3.33 4 209.9 108.0
216 3 3 -8 39.529 79.059 0.413 3.32 4 113.3 31.4
217 6 0 -2 39.531 79.061 0.413 3.32 2 229.8 64.5
218 1 7 -4 39.808 79.616 0.416 3.28 4 10.8 0.3
219 5 3 2 40.067 80.134 0.418 3.25 4 93.3 20.8
220 3 3 6 40.083 80.165 0.418 3.24 4 103.9 25.8
221 4 2 5 40.14 80.281 0.418 3.24 4 96.8 22.3
222 2 2 -9 40.357 80.715 0.42 3.21 4 95.5 21.6
223 2 4 -8 40.499 80.998 0.422 3.19 4 112.5 29.8
224 6 0 -4 40.549 81.098 0.422 3.19 2 179.1 37.7
225 4 6 -1 40.656 81.311 0.423 3.18 4 103.9 25.3
226 1 3 8 40.689 81.378 0.423 3.17 4 89.6 18.8
227 4 6 -2 40.701 81.401 0.423 3.17 4 10.4 0.3
228 0 6 6 40.716 81.433 0.423 3.17 4 5.3 0.1
229 4 2 -8 40.729 81.458 0.424 3.17 4 57.1 7.6
230 5 1 -7 40.736 81.471 0.424 3.17 4 18.2 0.8
231 3 1 -9 40.751 81.503 0.424 3.17 4 16.9 0.7
232 6 0 0 40.863 81.727 0.425 3.15 2 75.4 6.6
233 2 0 8 40.895 81.79 0.425 3.15 2 84.4 8.3
234 2 6 -6 40.972 81.944 0.426 3.14 4 19.3 0.9
235 0 4 8 41.077 82.154 0.427 3.13 4 97.1 21.7
236 6 2 -2 41.102 82.205 0.427 3.13 4 132.5 40.4
237 5 3 -6 41.105 82.211 0.427 3.13 4 84.6 16.5
238 3 7 -1 41.137 82.273 0.427 3.12 4 122.9 34.7
239 0 8 0 41.148 82.296 0.427 3.12 2 60.6 4.2
240 4 6 0 41.195 82.391 0.428 3.12 4 27.0 1.7
241 6 2 -3 41.316 82.632 0.429 3.1 4 76.1 13.2
242 4 6 -3 41.331 82.662 0.429 3.1 4 101.3 23.4
243 0 2 9 41.351 82.703 0.429 3.1 4 64.3 9.4
244 4 4 4 41.375 82.75 0.429 3.1 4 28.2 1.8
245 3 1 7 41.379 82.758 0.429 3.1 4 21.2 1.0
246 3 7 -2 41.39 82.779 0.429 3.1 4 7.0 0.1
247 0 8 1 41.44 82.88 0.43 3.09 4 53.4 6.5
248 3 7 0 41.468 82.936 0.43 3.09 4 11.8 0.3
249 6 2 -1 41.473 82.946 0.43 3.09 4 68.8 10.8
250 1 7 4 41.476 82.951 0.43 3.09 4 29.8 2.0
251 4 4 -7 41.87 83.74 0.433 3.05 4 106.8 25.6
252 3 5 -7 42.033 84.066 0.435 3.04 4 92.4 19.1
253 6 2 -4 42.112 84.225 0.435 3.03 4 96.9 20.9
254 1 3 -9 42.121 84.243 0.435 3.03 4 113.9 28.9
255 5 5 -2 42.168 84.336 0.436 3.02 4 42.1 3.9
256 3 7 -3 42.225 84.449 0.436 3.02 4 117.7 30.8
257 1 7 -5 42.233 84.465 0.436 3.02 4 149.4 49.6
258 0 8 2 42.314 84.628 0.437 3.01 4 125.7 35.0
259 4 6 1 42.316 84.633 0.437 3.01 4 113.6 28.6
260 2 6 5 42.328 84.656 0.437 3.01 4 124.3 34.3
261 5 5 -1 42.33 84.66 0.437 3.01 4 117.9 30.8
262 2 4 7 42.351 84.701 0.437 3.01 4 130.2 37.5
263 1 5 7 42.353 84.707 0.437 3.01 4 127.2 35.9
264 3 7 1 42.381 84.762 0.438 3.0 4 55.2 6.8
265 6 2 0 42.425 84.85 0.438 3.0 4 125.2 34.6
266 2 2 8 42.456 84.912 0.438 3.0 4 93.6 19.4
267 3 5 5 42.502 85.003 0.439 2.99 4 8.0 0.1
268 5 1 4 42.523 85.045 0.439 2.99 4 72.9 11.7
269 4 6 -4 42.541 85.082 0.439 2.99 4 17.1 0.6
270 5 3 3 42.566 85.133 0.439 2.99 4 32.7 2.4
271 5 5 -3 42.587 85.175 0.439 2.99 4 60.4 8.0
272 4 0 6 42.62 85.241 0.44 2.98 2 67.1 4.9
273 1 1 9 42.731 85.463 0.44 2.98 4 7.8 0.1
274 5 5 0 43.073 86.146 0.443 2.95 4 49.9 5.4
275 6 2 -5 43.487 86.974 0.447 2.92 4 80.3 13.9
276 5 5 -4 43.587 87.174 0.448 2.91 4 54.5 6.4
277 1 5 -8 43.61 87.22 0.448 2.91 4 104.9 23.6
278 3 7 -4 43.638 87.275 0.448 2.91 4 6.0 0.1
279 2 8 -1 43.762 87.524 0.449 2.9 4 111.5 26.6
280 0 8 3 43.766 87.532 0.449 2.9 4 66.0 9.3
281 5 3 -7 43.852 87.704 0.45 2.89 4 68.3 9.9
282 3 3 -9 43.868 87.735 0.45 2.89 4 85.1 15.5
283 3 7 2 43.871 87.742 0.45 2.89 4 12.6 0.3
284 2 8 0 43.884 87.769 0.45 2.89 4 2.8 0.0
285 6 0 -6 43.886 87.773 0.45 2.89 2 138.4 20.4
286 2 0 -10 43.917 87.835 0.45 2.89 2 101.2 10.9
287 6 2 1 43.954 87.908 0.451 2.89 4 63.1 8.5
288 4 6 2 44.013 88.026 0.451 2.88 4 22.0 1.0
289 5 1 -8 44.065 88.13 0.451 2.88 4 74.0 11.6
290 4 2 6 44.174 88.347 0.452 2.87 4 84.4 15.1
291 2 8 -2 44.219 88.438 0.453 2.87 4 65.1 9.0
292 1 7 5 44.297 88.594 0.453 2.87 4 304.6 196.0
293 1 1 -10 44.322 88.644 0.454 2.86 4 113.1 27.0
294 4 6 -5 44.326 88.653 0.454 2.86 4 108.3 24.7
295 2 6 -7 44.338 88.676 0.454 2.86 4 126.8 33.9
296 5 5 1 44.394 88.788 0.454 2.86 4 93.9 18.6
297 3 3 7 44.49 88.979 0.455 2.86 4 55.3 6.4
298 0 6 7 44.497 88.995 0.455 2.85 4 80.7 13.7
299 6 0 2 44.509 89.017 0.455 2.85 2 301.7 95.7
300 2 8 1 44.586 89.173 0.456 2.85 4 92.0 17.8
301 4 4 5 44.815 89.63 0.458 2.84 4 123.0 31.7
302 4 2 -9 44.844 89.689 0.458 2.84 4 82.8 14.3
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 7.85 15.701 5.63955 1472.3 78.9 80.0 5.6
2 0 0 2 8.175 16.349 5.41716 886.6 47.5 48.1 5.6
3 0 2 0 9.468 18.937 4.6825 235.2 12.6 12.7 5.6
4 1 1 -2 10.253 20.506 4.32752 840.6 45.1 45.5 5.6
5 0 2 1 10.324 20.647 4.29824 437.4 23.4 23.7 5.6
6 1 1 2 12.394 24.788 3.58887 427.2 22.9 23.1 5.6
7 0 2 2 12.559 25.117 3.54252 1113.1 59.7 60.1 5.6
8 2 0 0 12.597 25.193 3.532 671.0 36.0 36.2 5.6
9 2 0 -2 13.36 26.721 3.33344 309.2 16.6 16.7 5.6
10 2 2 -1 15.618 31.237 2.86104 499.8 26.8 26.8 5.6
11 1 3 0 15.651 31.301 2.85529 381.3 20.4 20.5 5.6
12 2 2 0 15.853 31.706 2.81977 107.6 5.8 5.8 5.6
13 1 1 3 15.887 31.774 2.81388 236.7 12.7 12.7 5.6
14 2 2 -2 16.478 32.956 2.7156 1865.1 100.0 100.0 5.6
15 0 0 4 16.522 33.044 2.70858 1133.1 60.8 60.7 5.6
16 1 3 1 16.58 33.16 2.69937 197.0 10.6 10.6 5.6
17 2 0 2 16.657 33.314 2.68725 227.1 12.2 12.2 5.6
18 1 1 -4 16.966 33.931 2.63976 331.7 17.8 17.8 5.7
19 1 3 -2 17.033 34.066 2.62963 271.5 14.6 14.5 5.7
20 2 2 1 17.142 34.283 2.61346 314.5 16.9 16.8 5.7
21 2 2 -3 18.295 36.59 2.45383 280.4 15.0 15.0 5.7
22 1 3 2 18.453 36.906 2.43355 266.1 14.3 14.2 5.7
23 1 3 -3 19.138 38.276 2.34953 262.2 14.1 14.0 5.7
24 0 2 4 19.18 38.36 2.34459 397.6 21.3 21.2 5.7
25 0 4 0 19.208 38.417 2.34125 147.8 7.9 7.9 5.7
26 2 2 2 19.299 38.597 2.33071 253.8 13.6 13.5 5.7
27 3 1 -2 19.59 39.181 2.29733 359.4 19.3 19.2 5.7
28 0 4 1 19.67 39.339 2.28843 199.6 10.7 10.6 5.7
29 3 1 0 19.713 39.426 2.28359 525.4 28.2 28.0 5.7
30 2 2 -4 20.854 41.708 2.16376 128.6 6.9 6.8 5.7
31 0 4 2 21.003 42.006 2.14912 182.8 9.8 9.7 5.7
32 1 3 3 21.054 42.108 2.14416 197.7 10.6 10.5 5.7
33 3 1 1 21.102 42.204 2.13949 47.9 2.6 2.5 5.7
34 1 3 -4 21.912 43.825 2.06406 127.6 6.8 6.8 5.7
35 2 2 3 22.112 44.224 2.04635 124.3 6.7 6.6 5.7
36 3 1 -4 22.907 45.814 1.97897 202.1 10.8 10.7 5.7
37 0 4 3 23.085 46.169 1.96454 421.8 22.6 22.3 5.7
38 3 1 2 23.23 46.46 1.95291 364.4 19.5 19.3 5.7
39 2 0 4 23.359 46.718 1.94275 146.5 7.9 7.7 5.7
40 2 4 -2 23.706 47.412 1.91591 77.5 4.2 4.1 5.7
41 3 3 -1 23.747 47.494 1.91279 73.0 3.9 3.9 5.7
42 1 1 5 23.812 47.624 1.90788 181.2 9.7 9.6 5.7
43 2 2 -5 23.969 47.938 1.89612 80.8 4.3 4.3 5.7
44 3 3 -2 24.085 48.171 1.88749 133.1 7.1 7.0 5.7
45 2 4 1 24.201 48.402 1.879 414.9 22.2 21.9 5.7
46 1 1 -6 25.033 50.066 1.82039 110.3 5.9 5.8 5.7
47 2 4 -3 25.083 50.167 1.81697 216.8 11.6 11.4 5.7
48 1 3 -5 25.191 50.382 1.80972 196.3 10.5 10.3 5.8
49 0 0 6 25.251 50.501 1.80572 184.7 9.9 9.7 5.8
50 1 5 -1 25.288 50.577 1.80319 110.0 5.9 5.8 5.8
51 3 3 1 25.382 50.764 1.79698 114.2 6.1 6.0 5.8
52 2 2 4 25.421 50.841 1.79444 100.7 5.4 5.3 5.8
53 2 0 -6 25.577 51.153 1.78423 93.9 5.0 4.9 5.8
54 0 4 4 25.777 51.555 1.77126 67.7 3.6 3.6 5.8
55 1 5 1 25.818 51.636 1.76867 134.7 7.2 7.1 5.8
56 4 0 0 25.86 51.72 1.766 146.9 7.9 7.7 5.8
57 3 1 3 25.961 51.922 1.75959 20.9 1.1 1.1 5.8
58 1 5 -2 26.136 52.273 1.74862 48.1 2.6 2.5 5.8
59 3 3 -4 26.966 53.932 1.69868 90.5 4.9 4.7 5.8
60 2 4 -4 27.128 54.255 1.68931 136.4 7.3 7.1 5.8
61 4 2 -2 27.187 54.375 1.68588 529.1 28.4 27.7 5.8
62 3 3 2 27.253 54.506 1.68211 66.4 3.6 3.5 5.8
63 2 2 -6 27.516 55.032 1.66729 487.2 26.1 25.5 5.8
64 1 5 -3 27.675 55.351 1.65843 131.6 7.1 6.9 5.8
65 4 2 0 27.785 55.571 1.65239 201.9 10.8 10.6 5.8
66 4 2 -3 27.948 55.895 1.64356 40.6 2.2 2.1 5.8
67 1 1 6 28.124 56.248 1.63409 31.9 1.7 1.7 5.8
68 2 4 3 28.17 56.341 1.63163 111.0 6.0 5.8 5.8
69 3 1 -6 28.728 57.455 1.60259 108.5 5.8 5.7 5.8
70 1 3 -6 28.873 57.747 1.59519 42.2 2.3 2.2 5.8
71 0 4 5 28.971 57.942 1.59029 74.5 4.0 3.9 5.8
72 2 2 5 29.129 58.257 1.58242 160.3 8.6 8.4 5.8
73 3 1 4 29.186 58.373 1.57957 104.5 5.6 5.4 5.8
74 4 0 2 29.282 58.565 1.57485 45.2 2.4 2.4 5.8
75 4 2 -4 29.377 58.755 1.57021 58.1 3.1 3.0 5.8
76 1 1 -7 29.412 58.824 1.56853 21.6 1.2 1.1 5.8
77 0 6 0 29.571 59.143 1.56083 55.9 3.0 2.9 5.8
78 3 3 3 29.718 59.437 1.55381 34.4 1.8 1.8 5.8
79 2 4 -5 29.749 59.498 1.55236 101.8 5.5 5.3 5.8
80 1 5 -4 29.835 59.67 1.54828 30.6 1.6 1.6 5.8
81 0 6 1 29.907 59.815 1.54488 56.2 3.0 2.9 5.8
82 4 2 2 31.067 62.133 1.49269 46.2 2.5 2.4 5.8
83 3 5 -1 31.333 62.666 1.48128 148.0 7.9 7.7 5.8
84 2 2 -7 31.433 62.865 1.47706 86.7 4.7 4.5 5.9
85 2 0 6 31.479 62.958 1.4751 82.2 4.4 4.3 5.9
86 3 5 -2 31.614 63.229 1.46944 68.0 3.6 3.5 5.9
87 1 3 6 31.713 63.426 1.46535 118.1 6.3 6.1 5.9
88 3 3 -6 32.275 64.55 1.44251 54.8 2.9 2.8 5.9
89 4 0 -6 32.324 64.648 1.44056 32.2 1.7 1.7 5.9
90 5 1 -2 32.474 64.949 1.43462 22.8 1.2 1.2 5.9
91 2 6 -1 32.518 65.036 1.43292 213.4 11.4 11.0 5.9
92 1 1 7 32.678 65.355 1.42667 155.3 8.3 8.0 5.9
93 5 1 -3 32.934 65.868 1.41681 51.9 2.8 2.7 5.9
94 2 2 6 33.195 66.39 1.40694 50.0 2.7 2.6 5.9
95 4 4 -3 33.263 66.526 1.40439 68.7 3.7 3.5 5.9
96 2 6 1 33.42 66.841 1.39853 85.5 4.6 4.4 5.9
97 5 1 0 33.462 66.924 1.39699 20.9 1.1 1.1 5.9
98 4 2 3 33.582 67.164 1.39259 24.5 1.3 1.3 5.9
99 4 2 -6 34.017 68.034 1.37688 103.0 5.5 5.3 5.9
100 2 0 -8 34.051 68.102 1.37566 60.9 3.3 3.1 5.9
101 2 6 -3 34.144 68.288 1.37238 61.2 3.3 3.1 5.9
102 2 4 5 34.335 68.67 1.36567 157.5 8.4 8.1 5.9
103 4 4 -4 34.562 69.124 1.3578 42.1 2.3 2.2 5.9
104 0 0 8 34.664 69.329 1.35429 57.6 3.1 2.9 5.9
105 4 0 4 34.98 69.959 1.34363 48.5 2.6 2.5 5.9
106 5 1 -5 35.698 71.397 1.32006 41.2 2.2 2.1 5.9
107 1 5 -6 35.754 71.508 1.31828 23.2 1.2 1.2 5.9
108 5 3 -2 35.814 71.628 1.31637 33.5 1.8 1.7 5.9
109 1 7 -1 35.961 71.922 1.31171 84.2 4.5 4.3 5.9
110 4 4 2 36.119 72.239 1.30673 23.4 1.3 1.2 5.9
111 3 5 -5 36.185 72.371 1.30467 85.2 4.6 4.3 5.9
112 5 3 -3 36.253 72.506 1.30257 32.1 1.7 1.6 5.9
113 0 2 8 36.305 72.61 1.30097 85.6 4.6 4.4 6.0
114 1 7 1 36.393 72.787 1.29824 130.4 7.0 6.6 6.0
115 2 4 -7 36.46 72.919 1.29621 104.8 5.6 5.3 6.0
116 3 5 3 36.511 73.022 1.29464 113.4 6.1 5.8 6.0
117 4 2 4 36.614 73.228 1.29151 155.2 8.3 7.9 6.0
118 2 6 3 36.761 73.522 1.28706 87.6 4.7 4.4 6.0
119 3 1 6 36.898 73.796 1.28296 60.5 3.2 3.1 6.0
120 5 3 -4 37.293 74.586 1.27132 53.6 2.9 2.7 6.0
121 0 6 5 37.46 74.92 1.26648 22.3 1.2 1.1 6.0
122 1 1 8 37.52 75.039 1.26476 20.7 1.1 1.0 6.0
123 2 2 7 37.622 75.243 1.26183 24.0 1.3 1.2 6.0
124 1 7 -3 37.944 75.888 1.25271 70.9 3.8 3.6 6.0
125 2 6 -5 38.146 76.292 1.24707 99.5 5.3 5.0 6.0
126 4 4 3 38.477 76.954 1.238 38.9 2.1 2.0 6.0
127 5 3 -5 38.916 77.833 1.2262 29.4 1.6 1.5 6.0
128 4 0 -8 39.154 78.308 1.21994 142.2 7.6 7.2 6.0
129 3 5 4 39.241 78.483 1.21766 42.2 2.3 2.1 6.0
130 1 5 -7 39.438 78.875 1.21258 126.2 6.8 6.3 6.0
131 6 0 -2 39.531 79.061 1.2102 95.9 5.1 4.8 6.0
132 3 3 6 40.083 80.165 1.19629 46.6 2.5 2.3 6.0
133 4 2 5 40.14 80.281 1.19485 22.3 1.2 1.1 6.0
134 2 2 -9 40.357 80.715 1.18952 21.6 1.2 1.1 6.1
135 2 4 -8 40.499 80.998 1.18607 29.8 1.6 1.5 6.1
136 6 0 -4 40.549 81.098 1.18487 37.7 2.0 1.9 6.1
137 4 6 -1 40.656 81.311 1.1823 25.3 1.4 1.3 6.1
138 1 3 8 40.689 81.378 1.18149 19.1 1.0 1.0 6.1
139 6 2 -2 41.102 82.205 1.1717 78.7 4.2 3.9 6.1
140 3 7 -1 41.137 82.273 1.17089 39.0 2.1 1.9 6.1
141 4 6 -3 41.331 82.662 1.16638 49.0 2.6 2.4 6.1
142 4 4 -7 41.87 83.74 1.15407 25.6 1.4 1.3 6.1
143 3 5 -7 42.033 84.066 1.15043 19.1 1.0 0.9 6.1
144 1 3 -9 42.121 84.243 1.14847 49.9 2.7 2.5 6.1
145 1 7 -5 42.233 84.465 1.14601 80.4 4.3 4.0 6.1
146 0 8 2 42.314 84.628 1.14421 128.7 6.9 6.4 6.1
147 2 4 7 42.351 84.701 1.14341 80.1 4.3 4.0 6.1
148 6 2 0 42.425 84.85 1.1418 34.6 1.9 1.7 6.1
149 2 2 8 42.456 84.912 1.14112 19.4 1.0 1.0 6.1
150 1 5 -8 43.61 87.22 1.11676 29.9 1.6 1.5 6.2
151 2 8 -1 43.762 87.524 1.11366 35.8 1.9 1.8 6.2
152 3 3 -9 43.868 87.735 1.11153 46.1 2.5 2.3 6.2
153 1 7 5 44.297 88.594 1.10295 247.7 13.3 12.1 6.2
154 2 6 -7 44.338 88.676 1.10215 33.9 1.8 1.7 6.2
155 6 0 2 44.509 89.017 1.09881 115.8 6.2 5.7 6.2
156 4 4 5 44.815 89.63 1.09287 46.0 2.5 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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