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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KOKTAITE
1
[NH(4)](2)Ca[SO(4)](2).H(2)O
Monoclinic P 2(1)/m Z = 2
P2(1)/m
11 .4 .1994
Ref.Str.:
Bokii G.B., Pal'chic N.A., Antipin M.Yu. (1978)
* Kristallogr., 23, 257-260
Ref.Composition & Lattice:
Povarennih A.S. (1966)
* Kristallohim. klassif. miner. vidov (in Russia)
Reserv:
The coordinates of atoms are from syngenite. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.34 alpha = 90.0
b = 7.15 beta = 102.75
c = 10.17 gamma = 90.0
Unit cell volume (cub. angs.) = 449.65
Molar volume ( cub.cm/mol.) = 135.42
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3325 0.25 0.968 0.0 Ca = 1.00
2 0.1956 0.007 0.3361 0.0 NH(4) = 1.00
3 0.8391 0.25 0.9893 0.0 S = 1.00
4 0.2666 0.25 0.6373 0.0 S = 1.00
5 0.0191 0.25 0.1186 0.0 O = 1.00
6 0.5018 0.25 0.2249 0.0 O = 1.00
7 0.0533 0.25 0.5305 0.0 O = 1.00
8 0.4495 0.25 0.5655 0.0 O = 1.00
9 0.2816 0.0838 0.7308 0.0 O = 1.00
10 0.9405 0.25 0.8664 0.0 O = 1.00
11 0.6938 0.0836 0.9815 0.0 O = 1.00
12 0.571 0.152 0.249 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3325 0.25 0.968
2 2 0.1956 0.007 0.3361
3 3 0.8391 0.25 0.9893
4 4 0.2666 0.25 0.6373
5 5 0.0191 0.25 0.1186
6 6 0.5018 0.25 0.2249
7 7 0.0533 0.25 0.5305
8 8 0.4495 0.25 0.5655
9 9 0.2816 0.0838 0.7308
10 10 0.9405 0.25 0.8664
11 11 0.6938 0.0836 0.9815
12 12 0.571 0.152 0.249
13 1 0.6675 0.75 0.032
14 2 0.8044 0.507 0.6639
15 3 0.1609 0.75 0.0107
16 4 0.7334 0.75 0.3627
17 5 0.9809 0.75 0.8814
18 6 0.4982 0.75 0.7751
19 7 0.9467 0.75 0.4695
20 8 0.5505 0.75 0.4345
21 9 0.7184 0.5838 0.2692
22 10 0.0595 0.75 0.1336
23 11 0.3062 0.5836 0.0185
24 12 0.429 0.652 0.751
25 2 0.1956 0.493 0.3361
26 9 0.2816 0.4162 0.7308
27 11 0.6938 0.4164 0.9815
28 12 0.571 0.348 0.249
29 2 0.8044 0.993 0.6639
30 9 0.7184 0.9162 0.2692
31 11 0.3062 0.9164 0.0185
32 12 0.429 0.848 0.751
X-ray density (g/cm cub.) = 2.11
MU (1/cm) = 104.355 Mass attenuation coefficient (cm**2/g) = 49.368
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 9
2.7635 5
2.5962 6
2.6442 9
2.472 10
2.5579 11
2.4533 11
2.6442 9
2.5579 11
2.4533 11
2 NH(4) 3.192 8
2.841 5
3.0059 6
2.9204 7
3.0652 8
2.9415 7
2.9064 8
2.7528 10
3.0214 9
3 S 1.98 4
1.5392 5
1.5265 10
1.4961 11
1.4961 11
4 S 1.98 4
1.5363 7
1.5005 8
1.5118 9
1.5118 9
5 O 3.264 4
3.0123 6
2.5025 10
2.5187 11
2.5187 11
6 O 3.264 7
3.0123 5
3.2179 11
2.7408 9
3.238 11
3.2179 11
2.7408 9
3.238 11
7 O 3.264 3
2.458 8
2.521 9
2.521 9
8 O 3.264 3
2.458 7
2.4822 9
2.4822 9
9 O 3.264 7
2.521 7
2.4822 8
3.0507 10
3.2232 11
2.7408 6
2.3767 9
3.1331 11
10 O 3.264 5
2.5025 5
3.0507 9
2.4577 11
3.0507 9
2.4577 11
11 O 3.264 8
2.5187 5
3.2179 6
3.2232 9
2.4577 10
3.238 6
2.3795 11
3.1331 9
2.8315 11
12 H 1.632 1
0.8343 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 1 4.454 8.908 0.05 328.67 2 57.2 1063.7
2 1 0 0 7.156 14.311 0.081 125.93 2 2.4 0.7
3 1 0 -1 7.553 15.106 0.085 112.81 2 28.4 90.0
4 0 1 1 7.632 15.263 0.086 110.45 4 39.8 346.0
5 0 0 2 8.935 17.87 0.101 79.98 2 51.0 205.5
6 1 0 1 9.246 18.492 0.104 74.54 2 33.6 83.4
7 1 1 0 9.479 18.959 0.107 70.81 4 40.6 230.5
8 1 1 -1 9.785 19.57 0.11 66.32 4 33.7 149.4
9 1 0 -2 10.157 20.314 0.114 61.4 2 34.7 73.3
10 0 1 2 10.895 21.791 0.123 53.08 4 29.3 90.3
11 1 1 1 11.154 22.308 0.126 50.55 4 43.3 187.2
12 1 1 -2 11.926 23.852 0.134 43.95 4 11.0 10.5
13 0 2 0 12.443 24.885 0.14 40.21 2 104.9 437.5
14 1 0 2 12.679 25.359 0.142 38.65 2 12.2 5.7
15 0 2 1 13.24 26.48 0.149 35.28 4 36.0 90.6
16 0 0 3 13.472 26.943 0.151 34.0 2 89.1 266.9
17 1 0 -3 13.81 27.62 0.155 32.26 2 15.5 7.7
18 2 0 -1 14.125 28.251 0.158 30.75 2 22.1 14.9
19 1 1 2 14.153 28.305 0.159 30.62 4 21.4 27.8
20 1 2 0 14.411 28.822 0.162 29.46 4 5.8 1.9
21 2 0 0 14.426 28.852 0.162 29.4 2 54.3 85.8
22 1 2 -1 14.619 29.238 0.164 28.58 4 5.7 1.8
23 0 1 3 14.873 29.745 0.167 27.54 4 57.6 180.5
24 1 1 -3 15.182 30.365 0.17 26.35 4 12.3 7.9
25 2 0 -2 15.241 30.483 0.171 26.14 2 7.9 1.6
26 0 2 2 15.403 30.806 0.172 25.55 4 65.2 214.6
27 2 1 -1 15.472 30.944 0.173 25.31 4 83.5 348.7
28 1 2 1 15.592 31.183 0.174 24.89 4 47.3 110.3
29 2 1 0 15.749 31.499 0.176 24.36 4 52.7 133.6
30 2 0 1 16.071 32.143 0.18 23.31 2 60.0 83.1
31 1 2 -2 16.167 32.333 0.181 23.02 4 55.4 139.8
32 2 1 -2 16.505 33.011 0.184 22.01 4 32.8 46.9
33 1 0 3 16.702 33.405 0.187 21.45 2 27.5 16.1
34 2 1 1 17.281 34.562 0.193 19.92 4 1.6 0.1
35 2 0 -3 17.53 35.06 0.196 19.3 2 94.0 168.7
36 1 1 3 17.874 35.748 0.199 18.5 4 39.6 57.3
37 1 2 2 17.913 35.826 0.2 18.41 4 17.3 10.9
38 1 0 -4 17.945 35.889 0.2 18.34 2 35.7 23.1
39 0 0 4 18.097 36.193 0.202 18.01 2 47.0 39.4
40 0 2 3 18.501 37.003 0.206 17.15 4 1.0 0.0
41 2 1 -3 18.656 37.312 0.208 16.84 4 32.6 35.4
42 2 0 2 18.745 37.49 0.209 16.66 2 8.3 1.1
43 1 2 -3 18.758 37.515 0.209 16.64 4 57.1 107.2
44 2 2 -1 18.999 37.998 0.211 16.18 4 5.1 0.8
45 1 1 -4 19.05 38.099 0.212 16.08 4 35.9 41.1
46 0 1 4 19.194 38.389 0.213 15.81 4 26.6 22.1
47 2 2 0 19.231 38.462 0.214 15.75 4 32.9 33.7
48 0 3 1 19.414 38.828 0.216 15.42 4 1.1 0.0
49 2 1 2 19.812 39.623 0.22 14.74 4 28.3 23.3
50 2 2 -2 19.871 39.742 0.221 14.64 4 3.2 0.3
51 1 3 0 20.265 40.531 0.225 14.02 4 28.8 23.1
52 1 3 -1 20.42 40.84 0.226 13.78 4 16.4 7.4
53 2 2 1 20.536 41.073 0.228 13.61 4 17.3 8.1
54 2 0 -4 20.652 41.305 0.229 13.44 2 1.9 0.0
55 0 3 2 21.013 42.025 0.233 12.93 4 23.7 14.3
56 1 2 3 21.051 42.102 0.233 12.88 4 18.0 8.3
57 1 0 4 21.056 42.112 0.233 12.87 2 29.3 10.9
58 1 3 1 21.157 42.315 0.234 12.73 4 3.1 0.2
59 3 0 -1 21.378 42.756 0.237 12.44 2 59.3 43.3
60 1 3 -2 21.603 43.206 0.239 12.15 4 49.3 58.5
61 2 1 -4 21.641 43.281 0.239 12.1 4 54.3 70.6
62 2 2 -3 21.736 43.472 0.24 11.98 4 8.9 1.9
63 3 0 -2 21.82 43.64 0.241 11.88 2 30.4 10.9
64 3 0 0 21.944 43.888 0.243 11.73 2 30.6 10.9
65 1 1 4 22.029 44.059 0.243 11.63 4 0.2 0.0
66 1 2 -4 22.084 44.168 0.244 11.56 4 34.3 26.9
67 2 0 3 22.134 44.268 0.245 11.5 2 110.2 138.2
68 0 2 4 22.212 44.424 0.245 11.41 4 5.8 0.8
69 3 1 -1 22.34 44.68 0.247 11.27 4 18.7 7.8
70 1 0 -5 22.377 44.753 0.247 11.23 2 56.5 35.5
71 2 2 2 22.762 45.524 0.251 10.8 4 47.6 48.3
72 3 1 -2 22.767 45.535 0.251 10.79 4 30.8 20.3
73 0 0 5 22.847 45.695 0.252 10.71 2 33.3 11.7
74 3 1 0 22.887 45.775 0.252 10.67 4 16.7 5.9
75 1 3 2 22.997 45.994 0.254 10.55 4 38.9 31.6
76 2 1 3 23.071 46.142 0.254 10.48 4 38.2 30.2
77 3 0 -3 23.224 46.449 0.256 10.32 2 2.8 0.1
78 1 1 -5 23.306 46.612 0.257 10.24 4 12.8 3.3
79 3 0 1 23.46 46.92 0.258 10.09 2 6.4 0.4
80 0 3 3 23.479 46.957 0.259 10.07 4 61.0 74.1
81 1 3 -3 23.69 47.38 0.261 9.87 4 4.5 0.4
82 0 1 5 23.762 47.525 0.262 9.8 4 28.7 15.9
83 2 3 -1 23.89 47.78 0.263 9.68 4 59.0 66.6
84 2 3 0 24.084 48.167 0.265 9.5 4 54.5 55.8
85 3 1 -3 24.128 48.257 0.265 9.46 4 25.0 11.7
86 3 1 1 24.358 48.715 0.268 9.26 4 22.7 9.4
87 2 0 -5 24.36 48.72 0.268 9.26 2 18.2 3.0
88 2 2 -4 24.412 48.825 0.268 9.22 4 18.3 6.1
89 2 3 -2 24.621 49.242 0.27 9.04 4 52.3 48.9
90 1 2 4 24.767 49.535 0.272 8.92 4 16.1 4.6
91 3 2 -1 25.052 50.103 0.275 8.69 4 12.5 2.7
92 2 3 1 25.185 50.371 0.276 8.58 4 44.8 34.1
93 2 1 -5 25.233 50.466 0.277 8.55 4 30.4 15.7
94 3 2 -2 25.444 50.888 0.279 8.39 4 2.1 0.1
95 3 0 -4 25.468 50.935 0.279 8.37 2 21.6 3.9
96 0 4 0 25.526 51.053 0.28 8.33 2 102.8 87.1
97 3 2 0 25.554 51.109 0.28 8.31 4 13.9 3.2
98 1 3 3 25.626 51.252 0.281 8.25 4 44.8 32.8
99 1 0 5 25.668 51.336 0.281 8.22 2 8.0 0.5
100 2 2 3 25.724 51.447 0.282 8.18 4 66.8 72.1
101 3 0 2 25.797 51.595 0.282 8.13 2 21.8 3.8
102 1 2 -5 25.94 51.881 0.284 8.03 4 9.8 1.5
103 0 4 1 25.968 51.936 0.284 8.01 4 13.6 2.9
104 2 0 4 26.039 52.079 0.285 7.96 2 45.3 16.2
105 2 3 -3 26.218 52.436 0.287 7.83 4 61.0 57.7
106 3 1 -4 26.314 52.628 0.288 7.77 4 35.9 19.8
107 0 2 5 26.363 52.725 0.288 7.74 4 35.9 19.8
108 1 1 5 26.51 53.02 0.29 7.64 4 4.2 0.3
109 1 3 -4 26.52 53.041 0.29 7.63 4 22.0 7.3
110 0 3 4 26.632 53.265 0.291 7.56 4 1.9 0.1
111 3 1 2 26.636 53.273 0.291 7.56 4 23.6 8.3
112 1 4 0 26.652 53.304 0.291 7.55 4 13.8 2.9
113 3 2 -3 26.702 53.405 0.292 7.51 4 18.8 5.2
114 1 4 -1 26.778 53.555 0.292 7.47 4 11.9 2.1
115 2 1 4 26.873 53.746 0.293 7.41 4 15.3 3.4
116 3 2 1 26.916 53.831 0.294 7.38 4 20.4 6.1
117 1 0 -6 27.062 54.125 0.295 7.29 2 14.8 1.6
118 2 3 2 27.114 54.228 0.296 7.26 4 50.4 36.4
119 0 4 2 27.262 54.524 0.297 7.17 4 38.5 21.0
120 1 4 1 27.381 54.762 0.299 7.1 4 7.3 0.7
121 2 2 -5 27.733 55.466 0.302 6.89 4 7.2 0.7
122 1 4 -2 27.75 55.5 0.302 6.88 4 11.8 1.9
123 0 0 6 27.771 55.541 0.302 6.87 2 38.7 10.2
124 1 1 -6 27.875 55.75 0.303 6.81 4 16.4 3.6
125 3 0 -5 28.41 56.82 0.309 6.53 2 32.9 7.0
126 2 0 -6 28.517 57.033 0.31 6.47 2 21.9 3.1
127 0 1 6 28.569 57.139 0.31 6.44 4 27.0 9.3
128 2 3 -4 28.58 57.16 0.311 6.44 4 36.1 16.6
129 3 2 -4 28.748 57.497 0.312 6.35 4 16.1 3.3
130 3 0 3 28.818 57.636 0.313 6.32 2 13.5 1.1
131 1 3 4 28.898 57.796 0.314 6.28 4 6.9 0.6
132 1 4 2 28.921 57.842 0.314 6.27 4 1.9 0.0
133 1 2 5 28.933 57.866 0.314 6.26 4 28.2 9.9
134 3 2 2 29.052 58.105 0.315 6.21 4 7.1 0.6
135 4 0 -1 29.147 58.294 0.316 6.16 2 49.6 15.0
136 3 3 -1 29.154 58.309 0.316 6.16 4 15.4 2.9
137 3 1 -5 29.198 58.395 0.317 6.14 4 20.2 5.0
138 4 0 -2 29.215 58.43 0.317 6.13 2 13.9 1.2
139 2 2 4 29.276 58.552 0.317 6.1 4 7.5 0.7
140 2 1 -6 29.302 58.605 0.318 6.09 4 58.0 40.5
141 0 4 3 29.332 58.664 0.318 6.07 4 30.6 11.2
142 3 3 -2 29.509 59.017 0.32 5.99 4 7.0 0.6
143 1 4 -3 29.513 59.026 0.32 5.99 4 34.1 13.8
144 3 1 3 29.599 59.197 0.321 5.95 4 17.3 3.5
145 3 3 0 29.609 59.217 0.321 5.95 4 4.9 0.3
146 2 4 -1 29.685 59.37 0.321 5.91 4 18.3 3.9
147 2 3 3 29.762 59.524 0.322 5.88 4 29.6 10.2
148 2 4 0 29.852 59.704 0.323 5.84 4 1.0 0.0
149 4 0 0 29.885 59.771 0.323 5.82 2 28.7 4.7
150 4 1 -1 29.922 59.845 0.324 5.81 4 22.9 6.0
151 1 3 -5 29.959 59.918 0.324 5.79 4 27.5 8.6
152 4 1 -2 29.989 59.979 0.324 5.78 4 13.1 2.0
153 4 0 -3 30.086 60.173 0.325 5.74 2 2.7 0.0
154 1 2 -6 30.225 60.451 0.327 5.68 4 24.5 6.7
155 2 4 -2 30.317 60.634 0.328 5.64 4 2.8 0.1
156 0 3 5 30.344 60.687 0.328 5.63 4 8.1 0.7
157 2 0 5 30.364 60.728 0.328 5.62 2 29.2 4.7
158 1 0 6 30.541 61.083 0.33 5.55 2 28.8 4.5
159 4 1 0 30.649 61.298 0.331 5.5 4 36.1 14.2
160 3 3 -3 30.654 61.308 0.331 5.5 4 18.3 3.7
161 2 4 1 30.81 61.619 0.332 5.44 4 16.4 2.9
162 4 1 -3 30.847 61.694 0.333 5.43 4 31.0 10.3
163 3 3 1 30.849 61.699 0.333 5.43 4 15.3 2.5
164 0 2 6 30.886 61.773 0.333 5.41 4 13.8 2.0
165 2 1 5 31.121 62.242 0.335 5.32 4 23.1 5.6
166 1 4 3 31.196 62.393 0.336 5.29 4 22.6 5.3
167 1 1 6 31.296 62.591 0.337 5.26 4 6.2 0.4
168 4 0 1 31.395 62.791 0.338 5.22 2 11.4 0.7
169 3 2 -5 31.486 62.972 0.339 5.19 4 67.3 46.5
170 2 2 -6 31.586 63.173 0.34 5.15 4 9.3 0.9
171 2 3 -5 31.601 63.203 0.34 5.15 4 14.8 2.2
172 2 4 -3 31.719 63.438 0.341 5.1 4 24.3 6.0
173 4 0 -4 31.72 63.441 0.341 5.1 2 54.7 15.1
174 3 2 3 31.87 63.74 0.343 5.05 4 11.1 1.2
175 3 0 -6 31.941 63.882 0.343 5.03 2 0.2 0.0
176 1 4 -4 31.988 63.975 0.344 5.01 4 11.5 1.3
177 1 0 -7 32.019 64.038 0.344 5.0 2 23.9 2.8
178 0 4 4 32.087 64.174 0.345 4.98 4 8.1 0.6
179 4 1 1 32.138 64.276 0.345 4.96 4 13.1 1.7
180 4 2 -1 32.18 64.36 0.346 4.95 4 15.4 2.3
181 4 2 -2 32.245 64.489 0.346 4.92 4 28.4 7.9
182 3 0 4 32.417 64.833 0.348 4.87 2 8.1 0.3
183 4 1 -4 32.459 64.918 0.348 4.85 4 25.5 6.3
184 2 4 2 32.517 65.035 0.349 4.84 4 16.3 2.5
185 3 3 -4 32.542 65.084 0.349 4.83 4 23.4 5.2
186 3 1 -6 32.677 65.354 0.35 4.78 4 22.0 4.6
187 1 3 5 32.714 65.428 0.351 4.77 4 20.2 3.9
188 1 1 -7 32.754 65.509 0.351 4.76 4 29.5 8.2
189 3 3 2 32.825 65.65 0.352 4.74 4 9.1 0.8
190 4 2 0 32.878 65.757 0.352 4.72 4 3.8 0.1
191 0 0 7 32.928 65.856 0.353 4.71 2 24.4 2.8
192 0 5 1 32.972 65.944 0.353 4.69 4 22.9 4.9
193 2 3 4 33.033 66.067 0.354 4.67 4 8.3 0.6
194 4 2 -3 33.069 66.138 0.354 4.66 4 35.2 11.4
195 2 0 -7 33.072 66.144 0.354 4.66 2 14.8 1.0
196 3 1 4 33.147 66.294 0.355 4.64 4 5.0 0.2
197 2 2 5 33.333 66.665 0.357 4.59 4 45.7 18.9
198 1 2 6 33.501 67.002 0.358 4.54 4 50.2 22.6
199 1 5 0 33.564 67.129 0.359 4.52 4 26.8 6.4
200 4 0 2 33.619 67.238 0.359 4.5 2 54.2 13.1
201 0 1 7 33.653 67.306 0.36 4.49 4 40.6 14.7
202 1 5 -1 33.674 67.347 0.36 4.49 4 21.3 4.0
203 2 1 -7 33.795 67.59 0.361 4.45 4 16.4 2.4
204 2 4 -4 33.839 67.678 0.361 4.44 4 36.2 11.5
205 1 3 -6 33.923 67.845 0.362 4.42 4 15.2 2.0
206 4 0 -5 34.058 68.116 0.364 4.38 2 25.6 2.8
207 0 5 2 34.097 68.195 0.364 4.37 4 13.9 1.7
208 1 4 4 34.129 68.257 0.364 4.36 4 5.1 0.2
209 1 5 1 34.202 68.404 0.365 4.35 4 20.2 3.5
210 4 2 1 34.315 68.63 0.366 4.32 4 39.8 13.5
211 4 1 2 34.337 68.673 0.366 4.31 4 51.4 22.5
212 3 4 -1 34.362 68.724 0.366 4.3 4 11.2 1.1
213 1 5 -2 34.527 69.053 0.368 4.26 4 6.5 0.4
214 0 3 6 34.545 69.09 0.368 4.26 4 26.6 6.0
215 4 2 -4 34.626 69.251 0.369 4.24 4 50.3 21.2
216 3 4 -2 34.686 69.372 0.369 4.22 4 16.7 2.3
217 4 1 -5 34.771 69.542 0.37 4.2 4 9.2 0.7
218 3 4 0 34.778 69.555 0.37 4.2 4 6.7 0.4
219 3 2 -6 34.837 69.673 0.371 4.18 4 31.5 8.2
220 1 2 -7 34.912 69.823 0.371 4.17 4 8.3 0.6
221 2 4 3 34.919 69.837 0.372 4.16 4 73.5 44.5
222 2 0 6 35.086 70.171 0.373 4.12 2 44.6 8.1
223 1 4 -5 35.1 70.199 0.373 4.12 4 25.6 5.3
224 3 3 -5 35.111 70.223 0.373 4.12 4 18.8 2.9
225 2 3 -6 35.206 70.413 0.374 4.1 4 71.4 41.3
226 3 2 4 35.293 70.585 0.375 4.08 4 48.7 19.1
227 0 4 5 35.454 70.908 0.377 4.04 4 22.9 4.2
228 3 3 3 35.475 70.95 0.377 4.03 4 23.7 4.5
229 1 5 2 35.567 71.135 0.378 4.01 4 12.7 1.3
230 1 0 7 35.722 71.445 0.379 3.98 2 5.8 0.1
231 3 4 -3 35.741 71.481 0.379 3.98 4 3.2 0.1
232 4 3 -1 35.77 71.54 0.379 3.97 4 28.2 6.2
233 0 2 7 35.784 71.568 0.38 3.97 4 7.0 0.4
234 2 1 6 35.79 71.579 0.38 3.96 4 24.0 4.5
235 4 3 -2 35.831 71.662 0.38 3.96 4 23.9 4.5
236 3 4 1 35.921 71.843 0.381 3.94 4 1.0 0.0
237 2 2 -7 35.922 71.845 0.381 3.94 4 33.1 8.5
238 0 5 3 35.936 71.871 0.381 3.93 4 33.4 8.7
239 3 0 -7 35.999 71.998 0.382 3.92 2 19.9 1.5
240 1 5 -3 36.099 72.198 0.382 3.9 4 0.8 0.0
241 2 5 -1 36.254 72.508 0.384 3.87 4 52.1 20.8
242 2 5 0 36.404 72.809 0.385 3.84 4 36.3 10.0
243 1 1 7 36.421 72.842 0.385 3.83 4 23.2 4.1
244 4 3 0 36.435 72.869 0.386 3.83 4 39.5 11.8
245 4 2 2 36.45 72.899 0.386 3.83 4 14.3 1.5
246 4 0 3 36.498 72.996 0.386 3.82 2 10.1 0.4
247 3 0 5 36.538 73.077 0.386 3.81 2 11.6 0.5
248 4 3 -3 36.617 73.233 0.387 3.79 4 55.3 23.0
249 2 4 -5 36.62 73.241 0.387 3.79 4 11.9 1.1
250 3 1 -7 36.695 73.391 0.388 3.78 4 28.8 6.2
251 2 5 -2 36.826 73.652 0.389 3.75 4 22.0 3.6
252 2 3 5 36.869 73.737 0.389 3.74 4 60.3 27.0
253 4 2 -5 36.873 73.747 0.39 3.74 4 35.1 9.1
254 1 3 6 37.03 74.06 0.391 3.71 4 18.6 2.5
255 4 0 -6 37.042 74.084 0.391 3.71 2 36.4 4.9
256 4 1 3 37.191 74.382 0.392 3.68 4 28.1 5.7
257 3 1 5 37.231 74.462 0.393 3.68 4 19.8 2.9
258 2 5 1 37.274 74.549 0.393 3.67 4 5.4 0.2
259 1 0 -8 37.305 74.609 0.393 3.66 2 8.3 0.2
260 5 0 -2 37.426 74.852 0.394 3.64 2 33.4 4.0
261 3 4 -4 37.5 75.001 0.395 3.63 4 12.4 1.1
262 5 0 -1 37.619 75.239 0.396 3.61 2 27.6 2.7
263 1 5 3 37.628 75.256 0.396 3.61 4 25.7 4.7
264 1 4 5 37.662 75.324 0.397 3.6 4 9.4 0.6
265 4 1 -6 37.731 75.463 0.397 3.59 4 12.0 1.0
266 3 4 2 37.766 75.533 0.398 3.58 4 5.6 0.2
267 4 3 1 37.811 75.621 0.398 3.58 4 44.1 13.8
268 2 2 6 37.869 75.738 0.398 3.57 4 40.7 11.7
269 5 0 -3 37.947 75.895 0.399 3.55 2 11.4 0.5
270 2 4 4 37.963 75.925 0.399 3.55 4 9.2 0.6
271 1 1 -8 37.992 75.984 0.4 3.55 4 18.2 2.3
272 2 0 -8 38.039 76.077 0.4 3.54 2 0.5 0.0
273 2 5 -3 38.108 76.217 0.401 3.53 4 28.8 5.8
274 4 3 -4 38.11 76.219 0.401 3.53 4 18.7 2.4
275 5 1 -2 38.113 76.226 0.401 3.53 4 7.0 0.3
276 5 1 -1 38.305 76.61 0.402 3.49 4 35.9 8.9
277 3 3 -6 38.313 76.626 0.402 3.49 4 2.7 0.0
278 1 5 -4 38.356 76.712 0.403 3.49 4 26.2 4.7
279 1 3 -7 38.385 76.77 0.403 3.48 4 25.0 4.3
280 0 0 8 38.407 76.814 0.403 3.48 2 45.2 7.0
281 0 5 4 38.448 76.896 0.404 3.47 4 18.4 2.3
282 1 2 7 38.488 76.975 0.404 3.47 4 44.6 13.6
283 5 0 0 38.523 77.047 0.404 3.46 2 28.5 2.8
284 5 1 -3 38.631 77.262 0.405 3.44 4 5.5 0.2
285 2 1 -8 38.722 77.444 0.406 3.43 4 19.6 2.6
286 3 3 4 38.753 77.506 0.406 3.43 4 23.5 3.7
287 3 2 -7 38.757 77.514 0.406 3.43 4 23.9 3.9
288 1 4 -6 38.803 77.606 0.407 3.42 4 14.1 1.3
289 2 5 2 38.846 77.692 0.407 3.41 4 23.5 3.7
290 0 1 8 39.088 78.176 0.409 3.38 4 33.8 7.6
291 5 0 -4 39.174 78.348 0.41 3.36 2 18.4 1.1
292 5 1 0 39.204 78.408 0.41 3.36 4 25.6 4.4
293 0 3 7 39.228 78.456 0.411 3.36 4 35.8 8.5
294 4 2 3 39.243 78.487 0.411 3.35 4 3.5 0.1
295 3 2 5 39.283 78.566 0.411 3.35 4 12.7 1.1
296 2 3 -7 39.362 78.724 0.412 3.34 4 20.4 2.7
297 0 4 6 39.395 78.789 0.412 3.33 4 33.7 7.5
298 4 2 -6 39.775 79.55 0.415 3.28 4 49.4 15.8
299 5 1 -4 39.851 79.702 0.416 3.27 4 18.2 2.1
300 4 3 2 39.874 79.747 0.416 3.27 4 75.0 36.4
301 3 4 -5 39.935 79.87 0.417 3.26 4 40.2 10.4
302 4 0 4 39.994 79.988 0.417 3.26 2 4.1 0.1
303 2 4 -6 40.026 80.052 0.417 3.25 4 4.6 0.1
304 1 2 -8 40.032 80.064 0.418 3.25 4 33.6 7.3
305 2 5 -4 40.08 80.159 0.418 3.24 4 39.9 10.2
306 5 0 1 40.124 80.247 0.418 3.24 2 1.6 0.0
307 5 2 -2 40.151 80.302 0.419 3.24 4 39.6 10.0
308 2 0 7 40.242 80.483 0.419 3.22 2 10.0 0.3
309 0 6 0 40.27 80.54 0.42 3.22 2 94.3 28.3
310 3 4 3 40.283 80.567 0.42 3.22 4 24.5 3.8
311 4 3 -5 40.286 80.571 0.42 3.22 4 0.6 0.0
312 5 2 -1 40.34 80.68 0.42 3.21 4 10.8 0.7
313 1 5 4 40.352 80.704 0.42 3.21 4 3.8 0.1
314 4 4 -1 40.566 81.132 0.422 3.19 4 34.2 7.4
315 3 5 -1 40.572 81.144 0.422 3.19 4 15.4 1.5
316 3 0 -8 40.578 81.155 0.422 3.19 2 17.2 0.9
317 0 6 1 40.62 81.24 0.423 3.18 4 37.2 8.7
318 4 4 -2 40.625 81.249 0.423 3.18 4 11.2 0.8
319 4 0 -7 40.64 81.281 0.423 3.18 2 43.1 5.8
320 5 2 -3 40.662 81.324 0.423 3.18 4 16.2 1.6
321 4 1 4 40.668 81.336 0.423 3.17 4 27.4 4.7
322 2 2 -8 40.751 81.503 0.424 3.17 4 24.9 3.9
323 5 1 1 40.797 81.594 0.424 3.16 4 8.9 0.5
324 3 5 -2 40.878 81.756 0.425 3.15 4 15.6 1.5
325 2 1 7 40.915 81.829 0.425 3.15 4 21.9 3.0
326 3 5 0 40.965 81.929 0.426 3.14 4 13.3 1.1
327 5 0 -5 41.088 82.176 0.427 3.13 2 18.3 1.0
328 2 5 3 41.098 82.196 0.427 3.13 4 23.9 3.5
329 0 2 8 41.113 82.226 0.427 3.13 4 29.9 5.5
330 1 6 0 41.169 82.338 0.427 3.12 4 6.1 0.2
331 3 0 6 41.184 82.368 0.427 3.12 2 8.2 0.2
332 4 4 0 41.206 82.411 0.428 3.12 4 6.5 0.3
333 5 2 0 41.227 82.455 0.428 3.11 4 14.4 1.3
334 3 1 -8 41.249 82.499 0.428 3.11 4 14.1 1.2
335 2 3 6 41.257 82.513 0.428 3.11 4 9.7 0.6
336 1 5 -5 41.27 82.539 0.428 3.11 4 9.2 0.5
337 1 6 -1 41.271 82.541 0.428 3.11 4 25.7 4.1
338 1 0 8 41.301 82.602 0.428 3.11 2 21.7 1.4
339 4 1 -7 41.312 82.624 0.429 3.11 4 14.4 1.3
340 4 4 -3 41.381 82.762 0.429 3.1 4 27.0 4.5
341 0 5 5 41.606 83.213 0.431 3.08 4 20.5 2.6
342 2 4 5 41.624 83.249 0.431 3.07 4 23.7 3.4
343 0 6 2 41.666 83.332 0.432 3.07 4 39.0 9.2
344 5 1 -5 41.758 83.517 0.432 3.06 4 10.4 0.6
345 1 6 1 41.764 83.527 0.432 3.06 4 34.5 7.2
346 1 4 6 41.78 83.561 0.432 3.06 4 47.2 13.5
347 3 1 6 41.854 83.708 0.433 3.05 4 29.8 5.4
348 1 3 7 41.862 83.725 0.433 3.05 4 25.9 4.0
349 5 2 -4 41.868 83.735 0.433 3.05 4 27.4 4.5
350 3 5 -3 41.88 83.76 0.433 3.05 4 17.2 1.8
351 1 1 8 41.97 83.941 0.434 3.04 4 11.4 0.8
352 3 5 1 42.052 84.105 0.435 3.03 4 13.6 1.1
353 1 6 -2 42.068 84.136 0.435 3.03 4 33.3 6.7
354 3 3 -7 42.126 84.253 0.435 3.03 4 25.5 3.9
355 5 0 2 42.403 84.807 0.438 3.0 2 37.6 4.2
356 4 4 1 42.538 85.075 0.439 2.99 4 21.0 2.6
357 4 3 3 42.604 85.208 0.439 2.99 4 29.1 5.0
358 3 3 5 42.643 85.286 0.44 2.98 4 18.4 2.0
359 4 2 4 42.677 85.353 0.44 2.98 4 19.6 2.3
360 2 5 -5 42.722 85.444 0.44 2.98 4 22.9 3.1
361 5 2 1 42.805 85.61 0.441 2.97 4 13.5 1.1
362 4 4 -4 42.829 85.657 0.441 2.97 4 61.6 22.3
363 2 2 7 42.921 85.843 0.442 2.96 4 1.5 0.0
364 1 0 -9 43.024 86.049 0.443 2.95 2 8.1 0.2
365 3 4 -6 43.027 86.053 0.443 2.95 4 11.0 0.7
366 1 6 2 43.05 86.1 0.443 2.95 4 21.7 2.8
367 5 1 2 43.07 86.141 0.443 2.95 4 5.6 0.2
368 1 4 -7 43.097 86.194 0.443 2.95 4 2.9 0.1
369 4 3 -6 43.128 86.255 0.444 2.94 4 41.4 10.0
370 3 2 -8 43.254 86.508 0.445 2.93 4 16.6 1.6
371 4 2 -7 43.316 86.632 0.445 2.93 4 55.4 17.8
372 1 3 -8 43.381 86.762 0.446 2.93 4 8.5 0.4
373 0 6 3 43.4 86.8 0.446 2.92 4 33.0 6.3
374 3 4 4 43.456 86.913 0.446 2.92 4 26.2 4.0
375 2 0 -9 43.491 86.981 0.447 2.92 2 34.7 3.5
376 5 3 -2 43.498 86.996 0.447 2.92 4 10.7 0.7
377 1 6 -3 43.555 87.111 0.447 2.91 4 18.3 1.9
378 3 5 -4 43.57 87.14 0.447 2.91 4 29.7 5.1
379 5 0 -6 43.677 87.355 0.448 2.91 2 5.6 0.1
380 5 3 -1 43.685 87.37 0.448 2.9 4 17.8 1.8
381 1 1 -9 43.69 87.381 0.448 2.9 4 17.8 1.8
382 2 6 -1 43.703 87.407 0.448 2.9 4 7.9 0.4
383 1 5 5 43.726 87.452 0.449 2.9 4 2.1 0.0
384 5 2 -5 43.76 87.52 0.449 2.9 4 3.1 0.1
385 3 5 2 43.828 87.655 0.45 2.9 4 15.4 1.4
386 2 6 0 43.847 87.694 0.45 2.89 4 20.3 2.4
387 3 2 6 43.855 87.71 0.45 2.89 4 12.6 0.9
388 0 4 7 43.922 87.843 0.45 2.89 4 4.4 0.1
389 1 2 8 43.971 87.942 0.451 2.89 4 12.3 0.9
390 5 3 -3 44.003 88.006 0.451 2.88 4 17.6 1.8
391 2 5 4 44.018 88.036 0.451 2.88 4 5.5 0.2
392 2 4 -7 44.053 88.106 0.451 2.88 4 47.1 12.7
393 2 3 -8 44.092 88.183 0.452 2.88 4 1.7 0.0
394 4 0 5 44.107 88.215 0.452 2.88 2 2.5 0.0
395 2 1 -9 44.156 88.312 0.452 2.87 4 37.1 7.8
396 2 6 -2 44.251 88.502 0.453 2.87 4 1.6 0.0
397 0 0 9 44.339 88.677 0.454 2.86 2 28.4 2.3
398 5 1 -6 44.343 88.685 0.454 2.86 4 4.7 0.1
399 0 3 8 44.45 88.899 0.455 2.86 4 3.6 0.1
400 4 4 2 44.556 89.111 0.455 2.85 4 29.8 5.0
401 5 3 0 44.563 89.126 0.455 2.85 4 12.9 0.9
402 2 6 1 44.682 89.365 0.456 2.84 4 26.2 3.9
403 4 1 5 44.772 89.545 0.457 2.84 4 30.7 5.3
404 1 5 -6 44.836 89.673 0.458 2.84 4 10.8 0.7
405 4 0 -8 44.861 89.723 0.458 2.84 2 11.2 0.4
406 4 4 -5 44.962 89.923 0.459 2.83 4 17.9 1.8
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 1 4.454 8.908 9.91923 1063.7 100.0 100.0 5.6
2 1 0 -1 7.553 15.106 5.86014 90.0 8.5 8.4 5.6
3 0 1 1 7.632 15.263 5.80021 346.0 32.5 32.4 5.6
4 0 0 2 8.935 17.87 4.95962 205.5 19.3 19.2 5.6
5 1 0 1 9.246 18.492 4.79398 83.4 7.8 7.8 5.6
6 1 1 0 9.479 18.959 4.67714 230.5 21.7 21.5 5.6
7 1 1 -1 9.785 19.57 4.53235 149.4 14.0 14.0 5.6
8 1 0 -2 10.157 20.314 4.36795 73.3 6.9 6.8 5.6
9 0 1 2 10.895 21.791 4.07519 90.3 8.5 8.4 5.6
10 1 1 1 11.154 22.308 3.9818 187.2 17.6 17.5 5.6
11 0 2 0 12.443 24.885 3.575 437.5 41.1 40.7 5.6
12 0 2 1 13.24 26.48 3.36323 90.6 8.5 8.4 5.6
13 0 0 3 13.472 26.943 3.30641 266.9 25.1 24.8 5.6
14 1 1 2 14.153 28.305 3.15034 42.6 4.0 4.0 5.6
15 2 0 0 14.426 28.852 3.09184 87.7 8.2 8.1 5.6
16 0 1 3 14.873 29.745 3.00106 180.5 17.0 16.7 5.6
17 0 2 2 15.403 30.806 2.9001 214.6 20.2 19.9 5.6
18 2 1 -1 15.472 30.944 2.88747 348.7 32.8 32.3 5.6
19 1 2 1 15.592 31.183 2.86587 110.3 10.4 10.2 5.6
20 2 1 0 15.749 31.499 2.83787 133.6 12.6 12.4 5.6
21 2 0 1 16.071 32.143 2.78246 83.1 7.8 7.7 5.6
22 1 2 -2 16.167 32.333 2.76652 139.8 13.1 12.9 5.6
23 2 1 -2 16.505 33.011 2.71124 46.9 4.4 4.3 5.6
24 1 0 3 16.702 33.405 2.68016 16.1 1.5 1.5 5.7
25 2 0 -3 17.53 35.06 2.55736 168.7 15.9 15.6 5.7
26 1 1 3 17.874 35.748 2.50964 57.3 5.4 5.3 5.7
27 1 2 2 17.913 35.826 2.50437 10.9 1.0 1.0 5.7
28 1 0 -4 17.945 35.889 2.50013 23.1 2.2 2.1 5.7
29 0 0 4 18.097 36.193 2.47981 39.4 3.7 3.6 5.7
30 2 1 -3 18.656 37.312 2.40797 35.4 3.3 3.3 5.7
31 1 2 -3 18.758 37.515 2.3954 108.4 10.2 10.0 5.7
32 1 1 -4 19.05 38.099 2.36001 41.1 3.9 3.8 5.7
33 0 1 4 19.194 38.389 2.3429 22.1 2.1 2.0 5.7
34 2 2 0 19.231 38.462 2.33857 33.7 3.2 3.1 5.7
35 2 1 2 19.812 39.623 2.27268 23.3 2.2 2.1 5.7
36 1 3 0 20.265 40.531 2.22387 23.1 2.2 2.1 5.7
37 0 3 2 21.013 42.025 2.14817 14.3 1.3 1.3 5.7
38 1 0 4 21.056 42.112 2.14396 19.2 1.8 1.8 5.7
39 3 0 -1 21.378 42.756 2.11315 43.3 4.1 4.0 5.7
40 1 3 -2 21.603 43.206 2.09215 58.5 5.5 5.4 5.7
41 2 1 -4 21.641 43.281 2.08871 70.6 6.6 6.5 5.7
42 3 0 -2 21.82 43.64 2.07236 10.9 1.0 1.0 5.7
43 3 0 0 21.944 43.888 2.06122 10.9 1.0 1.0 5.7
44 1 2 -4 22.084 44.168 2.04882 26.9 2.5 2.5 5.7
45 2 0 3 22.134 44.268 2.04441 138.2 13.0 12.6 5.7
46 1 0 -5 22.377 44.753 2.02337 35.5 3.3 3.2 5.7
47 2 2 2 22.762 45.524 1.9909 68.6 6.4 6.3 5.7
48 0 0 5 22.847 45.695 1.98385 11.7 1.1 1.1 5.7
49 1 3 2 22.997 45.994 1.97163 31.6 3.0 2.9 5.7
50 2 1 3 23.071 46.142 1.96563 30.2 2.8 2.8 5.7
51 0 3 3 23.479 46.957 1.9334 74.1 7.0 6.8 5.7
52 0 1 5 23.762 47.525 1.91163 15.9 1.5 1.5 5.7
53 2 3 -1 23.89 47.78 1.902 66.6 6.3 6.1 5.7
54 2 3 0 24.084 48.167 1.88761 55.8 5.2 5.1 5.7
55 3 1 -3 24.128 48.257 1.88433 11.7 1.1 1.1 5.7
56 3 1 1 24.358 48.715 1.86767 12.5 1.2 1.1 5.7
57 2 3 -2 24.621 49.242 1.84892 48.9 4.6 4.4 5.7
58 2 3 1 25.185 50.371 1.81009 34.1 3.2 3.1 5.8
59 2 1 -5 25.233 50.466 1.80688 15.7 1.5 1.4 5.8
60 0 4 0 25.526 51.053 1.7875 90.2 8.5 8.2 5.8
61 1 3 3 25.626 51.252 1.78101 32.8 3.1 3.0 5.8
62 2 2 3 25.724 51.447 1.77471 72.1 6.8 6.5 5.8
63 2 0 4 26.039 52.079 1.75467 16.2 1.5 1.5 5.8
64 2 3 -3 26.218 52.436 1.74355 57.7 5.4 5.2 5.8
65 3 1 -4 26.314 52.628 1.73764 19.8 1.9 1.8 5.8
66 0 2 5 26.363 52.725 1.73466 19.8 1.9 1.8 5.8
67 3 1 2 26.636 53.273 1.71812 11.2 1.1 1.0 5.8
68 2 3 2 27.114 54.228 1.69008 36.4 3.4 3.3 5.8
69 0 4 2 27.262 54.524 1.68162 21.0 2.0 1.9 5.8
70 0 0 6 27.771 55.541 1.65321 12.1 1.1 1.1 5.8
71 2 3 -4 28.58 57.16 1.61018 26.0 2.4 2.3 5.8
72 4 0 -1 29.147 58.294 1.58151 17.9 1.7 1.6 5.8
73 2 1 -6 29.302 58.605 1.57387 40.5 3.8 3.6 5.8
74 0 4 3 29.332 58.664 1.57243 11.2 1.1 1.0 5.8
75 1 4 -3 29.513 59.026 1.56363 13.8 1.3 1.2 5.8
76 4 1 0 30.649 61.298 1.511 17.8 1.7 1.6 5.8
77 4 1 -3 30.847 61.694 1.50225 12.8 1.2 1.1 5.8
78 3 2 -5 31.486 62.972 1.47481 46.5 4.4 4.1 5.9
79 4 0 -4 31.72 63.441 1.46504 21.0 2.0 1.9 5.9
80 4 2 -3 33.069 66.138 1.41168 12.4 1.2 1.1 5.9
81 2 2 5 33.333 66.665 1.40179 18.9 1.8 1.7 5.9
82 1 2 6 33.501 67.002 1.39556 22.6 2.1 2.0 5.9
83 4 0 2 33.619 67.238 1.39123 13.1 1.2 1.2 5.9
84 0 1 7 33.653 67.306 1.39 18.7 1.8 1.7 5.9
85 2 4 -4 33.839 67.678 1.38326 11.5 1.1 1.0 5.9
86 4 1 2 34.337 68.673 1.36562 37.1 3.5 3.3 5.9
87 4 2 -4 34.626 69.251 1.35562 21.2 2.0 1.9 5.9
88 2 4 3 34.919 69.837 1.34567 44.5 4.2 3.9 5.9
89 2 0 6 35.086 70.171 1.34008 16.4 1.5 1.4 5.9
90 2 3 -6 35.206 70.413 1.33608 41.3 3.9 3.6 5.9
91 3 2 4 35.293 70.585 1.33323 19.1 1.8 1.7 5.9
92 4 3 -1 35.77 71.54 1.31778 11.2 1.0 1.0 5.9
93 0 5 3 35.936 71.871 1.31251 17.2 1.6 1.5 5.9
94 2 5 -1 36.254 72.508 1.30255 20.8 2.0 1.8 5.9
95 2 5 0 36.404 72.809 1.2979 14.1 1.3 1.2 6.0
96 4 3 0 36.435 72.869 1.29697 13.4 1.3 1.2 6.0
97 4 3 -3 36.617 73.233 1.29143 24.0 2.3 2.1 6.0
98 2 3 5 36.869 73.737 1.28384 36.1 3.4 3.2 6.0
99 4 3 1 37.811 75.621 1.25647 13.8 1.3 1.2 6.0
100 2 2 6 37.869 75.738 1.25482 11.7 1.1 1.0 6.0
101 1 2 7 38.488 76.975 1.2377 13.6 1.3 1.2 6.0
102 0 3 7 39.228 78.456 1.21801 12.9 1.2 1.1 6.0
103 4 2 -6 39.775 79.55 1.20398 15.8 1.5 1.4 6.0
104 4 3 2 39.874 79.747 1.20151 38.5 3.6 3.3 6.0
105 0 6 0 40.27 80.54 1.19167 32.2 3.0 2.8 6.1
106 0 6 1 40.62 81.24 1.18316 15.3 1.4 1.3 6.1
107 1 4 6 41.78 83.561 1.1561 20.7 1.9 1.8 6.1
108 3 1 6 41.854 83.708 1.15443 15.7 1.5 1.3 6.1
109 4 4 -4 42.829 85.657 1.13309 23.4 2.2 2.0 6.1
110 4 2 -7 43.316 86.632 1.12282 17.8 1.7 1.5 6.1
111 2 4 -7 44.053 88.106 1.1078 12.7 1.2 1.1 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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