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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ROSELITE
1, f-roselite, s-roselite
Ca(2)(Mg,Co)[AsO(4)](2).2H(2)O
Monoclinic P 2(1)/c Z = 2
R =0.058 NR =1194
15 .2 .1990
Ref.Str.:
Hawthorne F.C., Ferguson R.B. (1977)
* Canad. Mineral., 15, 36-42
Reserv:
See U(ij) in the original
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.801 alpha = 90.0
b = 12.898 beta = 107.42
c = 5.617 gamma = 90.0
Unit cell volume (cub. angs.) = 401.0
Molar volume ( cub.cm/mol.) = 120.77
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.78 Mg = 0.48, Co = 0.52
2 0.5618 0.1216 0.2307 0.72 Ca = 1.00
3 0.2161 0.1203 0.5669 0.45 As = 1.00
4 0.9422 0.1739 0.4974 0.98 O = 1.00
5 0.281 0.0531 0.8384 0.83 O = 1.00
6 0.2368 0.0352 0.3423 0.89 O = 1.00
7 0.4382 0.206 0.5719 0.83 O = 1.00
8 0.8154 0.1386 0.9647 0.85 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.5618 0.1216 0.2307
3 3 0.2161 0.1203 0.5669
4 4 0.9422 0.1739 0.4974
5 5 0.281 0.0531 0.8384
6 6 0.2368 0.0352 0.3423
7 7 0.4382 0.206 0.5719
8 8 0.8154 0.1386 0.9647
9 1 0.0 0.5 0.5
10 2 0.4382 0.6216 0.2693
11 3 0.7839 0.6203 0.9331
12 4 0.0578 0.6739 0.0026
13 5 0.719 0.5531 0.6616
14 6 0.7632 0.5352 0.1577
15 7 0.5618 0.706 0.9281
16 8 0.1846 0.6386 0.5353
17 2 0.5618 0.3784 0.7307
18 3 0.2161 0.3797 0.0669
19 4 0.9422 0.3261 0.9974
20 5 0.281 0.4469 0.3384
21 6 0.2368 0.4648 0.8423
22 7 0.4382 0.294 0.0719
23 8 0.8154 0.3614 0.4647
24 2 0.4382 0.8784 0.7693
25 3 0.7839 0.8797 0.4331
26 4 0.0578 0.8261 0.5026
27 5 0.719 0.9469 0.1616
28 6 0.7632 0.9648 0.6577
29 7 0.5618 0.794 0.4281
30 8 0.1846 0.8614 0.0353
X-ray density (g/cm cub.) = 3.58
MU (1/cm) = 309.36 Mass attenuation coefficient (cm**2/g) = 86.432
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mg ,Co 2.568 6
2.1991 5
2.0515 6
2.0627 8
2.1991 5
2.0515 6
2.0627 8
2 Ca 2.88 7
2.3642 4
2.478 5
2.4283 6
2.489 7
2.4002 8
2.4231 7
2.5043 5
3 As 2.46 4
1.6684 4
1.6956 5
1.7034 6
1.6914 7
4 O 3.264 8
2.7758 5
2.7877 6
2.8115 7
3.1028 7
2.9655 8
2.8955 8
2.5184 8
3.1181 6
5 O 3.264 9
2.7758 4
2.9266 6
2.7306 6
2.7891 7
3.1643 8
3.1878 8
2.9776 5
3.0862 6
2.8319 8
6 O 3.264 9
2.7877 4
2.7306 5
2.9266 5
2.6418 7
3.0247 8
3.1181 4
3.0862 5
3.17 6
2.7889 8
7 O 3.264 8
3.1028 4
2.8115 4
2.7891 5
2.6418 6
2.7425 8
3.0292 7
3.0292 7
3.1554 8
8 O 3.264 10
2.8955 4
2.9655 4
3.1878 5
3.1643 5
3.0247 6
2.7425 7
2.5184 4
3.1554 7
2.8319 5
2.7889 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 2 0 6.86 13.72 0.078 137.23 2 47.7 388.1
2 1 0 0 8.0 15.999 0.09 100.32 2 1.3 0.2
3 1 1 0 8.71 17.421 0.098 84.27 4 57.2 686.1
4 0 1 1 8.954 17.908 0.101 79.63 4 41.9 347.3
5 1 1 -1 10.242 20.484 0.115 60.35 4 40.7 248.4
6 1 2 0 10.568 21.135 0.119 56.56 4 33.7 159.5
7 0 2 1 10.771 21.541 0.121 54.37 4 3.9 2.0
8 1 2 -1 11.871 23.742 0.134 44.38 4 57.8 369.4
9 1 3 0 13.112 26.225 0.147 36.0 4 83.2 619.3
10 0 3 1 13.279 26.557 0.149 35.06 4 105.5 971.1
11 1 1 1 13.634 27.269 0.153 33.15 4 53.0 231.6
12 0 4 0 13.821 27.641 0.155 32.21 2 138.2 764.8
13 1 3 -1 14.197 28.393 0.159 30.42 4 91.0 626.6
14 1 2 1 14.917 29.834 0.167 27.37 4 171.6 2004.5
15 1 4 0 16.049 32.099 0.179 23.38 4 36.1 75.6
16 2 0 0 16.161 32.322 0.181 23.04 2 49.1 69.1
17 0 4 1 16.188 32.376 0.181 22.95 4 6.4 2.3
18 2 1 -1 16.19 32.38 0.181 22.95 4 105.2 631.5
19 1 0 -2 16.222 32.444 0.181 22.85 2 157.7 707.2
20 2 1 0 16.539 33.078 0.185 21.91 4 13.4 9.8
21 1 1 -2 16.599 33.198 0.185 21.74 4 55.4 166.1
22 0 0 2 16.705 33.411 0.187 21.44 2 76.9 157.8
23 1 3 1 16.858 33.716 0.188 21.02 4 2.1 0.2
24 1 4 -1 16.962 33.925 0.189 20.74 4 5.8 1.7
25 0 1 2 17.073 34.146 0.191 20.45 4 59.0 177.1
26 2 2 -1 17.301 34.602 0.193 19.87 4 113.8 640.5
27 2 2 0 17.631 35.261 0.197 19.06 4 32.5 50.2
28 1 2 -2 17.687 35.375 0.197 18.93 4 8.0 3.0
29 0 2 2 18.136 36.273 0.202 17.92 4 14.2 9.0
30 2 3 -1 19.026 38.052 0.212 16.13 4 4.0 0.7
31 1 5 0 19.235 38.47 0.214 15.74 4 20.8 16.9
32 1 4 1 19.284 38.568 0.214 15.65 4 11.1 4.8
33 2 3 0 19.33 38.66 0.215 15.57 4 59.2 135.7
34 0 5 1 19.353 38.707 0.215 15.53 4 46.1 82.0
35 1 3 -2 19.383 38.766 0.215 15.48 4 26.7 27.5
36 2 0 -2 19.57 39.139 0.217 15.15 2 3.5 0.2
37 0 3 2 19.799 39.597 0.22 14.76 4 22.3 18.3
38 2 1 -2 19.891 39.782 0.221 14.61 4 24.3 21.5
39 1 5 -1 20.021 40.042 0.222 14.4 4 97.1 337.9
40 2 1 1 20.761 41.521 0.23 13.28 4 40.8 54.9
41 1 0 2 20.787 41.574 0.23 13.25 2 59.8 58.8
42 2 2 -2 20.831 41.662 0.231 13.18 4 32.7 35.1
43 0 6 0 20.997 41.995 0.233 12.95 2 28.7 13.2
44 1 1 2 21.093 42.186 0.234 12.82 4 22.7 16.5
45 2 4 -1 21.24 42.479 0.235 12.62 4 41.3 53.5
46 2 4 0 21.518 43.036 0.238 12.26 4 69.3 146.4
47 1 4 -2 21.566 43.132 0.239 12.2 4 134.3 547.5
48 2 2 1 21.669 43.339 0.24 12.07 4 43.4 56.6
49 0 4 2 21.947 43.895 0.243 11.73 4 9.9 2.8
50 1 2 2 21.99 43.981 0.243 11.67 4 57.3 95.2
51 1 5 1 22.069 44.138 0.244 11.58 4 4.5 0.6
52 2 3 -2 22.325 44.65 0.247 11.28 4 17.7 8.8
53 1 6 0 22.607 45.213 0.25 10.97 4 47.5 61.7
54 0 6 1 22.711 45.421 0.251 10.86 4 17.4 8.2
55 2 3 1 23.12 46.24 0.255 10.43 4 23.0 13.7
56 1 6 -1 23.299 46.598 0.257 10.25 4 23.8 14.5
57 1 3 2 23.425 46.85 0.258 10.12 4 49.9 62.6
58 3 1 -1 23.781 47.562 0.262 9.78 4 35.7 31.0
59 2 5 -1 23.838 47.676 0.262 9.73 4 60.0 87.2
60 2 5 0 24.092 48.185 0.265 9.5 4 29.5 20.5
61 1 5 -2 24.136 48.273 0.265 9.46 4 41.9 41.4
62 2 4 -2 24.293 48.587 0.267 9.32 4 80.7 151.1
63 0 5 2 24.487 48.973 0.269 9.15 4 66.0 99.2
64 1 1 -3 24.572 49.144 0.27 9.08 4 9.1 1.9
65 3 2 -1 24.601 49.202 0.27 9.06 4 67.5 102.5
66 3 0 0 24.677 49.354 0.271 8.99 2 58.1 37.7
67 3 1 0 24.945 49.89 0.274 8.77 4 80.9 143.0
68 2 4 1 25.04 50.08 0.275 8.7 4 11.3 2.8
69 1 6 1 25.134 50.267 0.276 8.62 4 149.6 480.5
70 1 4 2 25.328 50.656 0.278 8.47 4 28.3 16.9
71 1 2 -3 25.373 50.746 0.278 8.44 4 58.9 72.7
72 3 0 -2 25.481 50.961 0.279 8.36 2 31.5 10.3
73 3 2 0 25.738 51.475 0.282 8.17 4 26.2 13.9
74 3 1 -2 25.743 51.486 0.282 8.17 4 32.2 21.1
75 0 1 3 25.804 51.608 0.283 8.12 4 8.4 1.4
76 3 3 -1 25.925 51.849 0.284 8.04 4 26.7 14.3
77 1 7 0 26.142 52.285 0.286 7.89 4 28.9 16.3
78 2 1 -3 26.212 52.424 0.287 7.84 4 20.0 7.8
79 0 7 1 26.236 52.471 0.287 7.82 4 2.8 0.1
80 3 2 -2 26.518 53.036 0.29 7.63 4 29.8 16.9
81 0 2 3 26.578 53.156 0.29 7.59 4 141.1 376.2
82 2 5 -2 26.662 53.324 0.291 7.54 4 29.0 15.8
83 1 3 -3 26.669 53.338 0.291 7.54 4 64.1 77.1
84 2 6 -1 26.749 53.498 0.292 7.48 4 117.5 257.2
85 1 7 -1 26.766 53.532 0.292 7.47 4 11.8 2.6
86 2 2 -3 26.978 53.955 0.294 7.34 4 59.9 65.6
87 2 6 0 26.983 53.966 0.295 7.34 4 40.6 30.1
88 3 3 0 27.021 54.042 0.295 7.31 4 109.1 216.6
89 1 6 -2 27.024 54.047 0.295 7.31 4 25.5 11.8
90 2 0 2 27.134 54.268 0.296 7.24 2 72.8 47.7
91 0 6 2 27.347 54.694 0.298 7.12 4 41.4 30.3
92 2 5 1 27.362 54.724 0.298 7.11 4 37.5 24.9
93 2 1 2 27.385 54.77 0.299 7.09 4 43.1 32.8
94 1 5 2 27.633 55.265 0.301 6.95 4 37.6 24.5
95 3 4 -1 27.702 55.403 0.302 6.91 4 15.5 4.2
96 3 3 -2 27.776 55.553 0.303 6.87 4 32.1 17.6
97 0 3 3 27.834 55.669 0.303 6.84 4 58.9 59.0
98 2 2 2 28.129 56.257 0.306 6.68 4 7.0 0.8
99 2 3 -3 28.222 56.444 0.307 6.63 4 57.5 54.6
100 1 4 -3 28.414 56.827 0.309 6.52 4 4.2 0.3
101 1 7 1 28.437 56.875 0.309 6.51 4 15.8 4.0
102 0 8 0 28.54 57.079 0.31 6.46 2 119.9 115.4
103 3 4 0 28.751 57.503 0.312 6.35 4 94.7 141.6
104 3 1 1 28.961 57.921 0.314 6.25 4 60.9 57.7
105 2 3 2 29.341 58.681 0.318 6.07 4 24.7 9.2
106 2 6 -2 29.373 58.747 0.318 6.05 4 32.5 15.9
107 3 4 -2 29.477 58.955 0.319 6.01 4 118.3 209.0
108 0 4 3 29.533 59.067 0.32 5.98 4 2.8 0.1
109 1 1 3 29.653 59.306 0.321 5.93 4 67.3 66.8
110 3 2 1 29.679 59.357 0.321 5.91 4 63.5 59.3
111 1 8 0 29.843 59.686 0.323 5.84 4 2.2 0.1
112 3 5 -1 29.881 59.762 0.323 5.83 4 9.5 1.3
113 2 4 -3 29.907 59.814 0.324 5.81 4 14.5 3.0
114 0 8 1 29.928 59.857 0.324 5.8 4 9.6 1.3
115 2 7 -1 29.93 59.859 0.324 5.8 4 66.6 64.0
116 2 6 1 30.031 60.063 0.325 5.76 4 24.2 8.4
117 2 7 0 30.147 60.295 0.326 5.71 4 63.7 57.7
118 1 7 -2 30.185 60.371 0.326 5.69 4 61.7 53.9
119 1 6 2 30.287 60.573 0.327 5.65 4 31.4 13.8
120 1 2 3 30.361 60.722 0.328 5.62 4 2.4 0.1
121 3 1 -3 30.396 60.791 0.328 5.61 4 79.3 87.7
122 1 8 -1 30.416 60.831 0.329 5.6 4 6.8 0.6
123 0 7 2 30.487 60.973 0.329 5.57 4 74.6 77.2
124 1 5 -3 30.56 61.121 0.33 5.54 4 47.2 30.7
125 3 3 1 30.852 61.705 0.333 5.42 4 0.4 0.0
126 3 5 0 30.884 61.767 0.333 5.41 4 45.6 28.0
127 2 4 2 30.987 61.974 0.334 5.37 4 146.8 288.1
128 3 2 -3 31.093 62.186 0.335 5.33 4 24.0 7.7
129 1 3 3 31.519 63.039 0.339 5.17 4 12.7 2.1
130 3 5 -2 31.58 63.159 0.34 5.15 4 3.8 0.2
131 0 5 3 31.633 63.266 0.34 5.13 4 41.9 22.4
132 1 8 1 31.965 63.93 0.344 5.02 4 16.7 3.5
133 2 5 -3 31.992 63.984 0.344 5.01 4 49.2 30.2
134 3 3 -3 32.237 64.473 0.346 4.93 4 36.9 16.7
135 4 1 -1 32.342 64.684 0.347 4.89 4 17.6 3.8
136 2 7 -2 32.39 64.78 0.348 4.88 4 62.4 47.3
137 3 6 -1 32.42 64.841 0.348 4.87 4 49.9 30.1
138 3 4 1 32.454 64.907 0.348 4.86 4 6.5 0.5
139 4 0 -2 33.004 66.008 0.354 4.68 2 8.4 0.4
140 2 7 1 33.013 66.026 0.354 4.68 4 52.4 32.0
141 4 2 -1 33.017 66.033 0.354 4.68 4 108.9 138.0
142 2 5 2 33.034 66.067 0.354 4.67 4 63.8 47.3
143 1 6 -3 33.07 66.14 0.354 4.66 4 30.3 10.7
144 1 4 3 33.103 66.206 0.355 4.65 4 13.0 2.0
145 4 1 -2 33.227 66.455 0.356 4.62 4 84.4 81.8
146 1 7 2 33.255 66.511 0.356 4.61 4 68.7 54.1
147 1 0 -4 33.334 66.669 0.357 4.59 2 115.6 76.2
148 2 8 -1 33.363 66.726 0.357 4.58 4 9.6 1.0
149 3 6 0 33.38 66.759 0.357 4.57 4 24.4 6.8
150 1 1 -4 33.556 67.113 0.359 4.52 4 37.1 15.5
151 2 8 0 33.568 67.136 0.359 4.52 4 26.5 7.9
152 1 8 -2 33.604 67.208 0.359 4.51 4 125.0 175.2
153 1 9 0 33.725 67.451 0.36 4.47 4 27.7 8.5
154 3 4 -3 33.802 67.604 0.361 4.45 4 3.2 0.1
155 0 9 1 33.805 67.611 0.361 4.45 4 36.0 14.4
156 4 0 0 33.826 67.651 0.361 4.45 2 89.6 44.4
157 0 8 2 33.888 67.776 0.362 4.43 4 30.2 10.0
158 4 2 -2 33.893 67.786 0.362 4.43 4 16.5 3.0
159 2 0 -4 33.968 67.935 0.363 4.41 2 82.2 37.0
160 4 1 0 34.046 68.092 0.363 4.39 4 22.6 5.6
161 3 6 -2 34.048 68.096 0.363 4.39 4 31.3 10.7
162 0 6 3 34.1 68.199 0.364 4.37 4 101.8 112.7
163 4 3 -1 34.126 68.251 0.364 4.37 4 1.2 0.0
164 2 1 -4 34.188 68.376 0.365 4.35 4 53.1 30.6
165 1 2 -4 34.219 68.438 0.365 4.34 4 22.8 5.6
166 1 9 -1 34.262 68.524 0.365 4.33 4 12.9 1.8
167 2 6 -3 34.445 68.89 0.367 4.28 4 86.0 78.8
168 3 5 1 34.453 68.907 0.367 4.28 4 6.2 0.4
169 4 2 0 34.704 69.408 0.37 4.22 4 37.0 14.4
170 2 2 -4 34.844 69.689 0.371 4.18 4 34.7 12.5
171 3 0 2 34.988 69.976 0.372 4.15 2 20.1 2.1
172 4 3 -2 34.988 69.977 0.372 4.15 4 61.7 39.3
173 1 5 3 35.084 70.169 0.373 4.12 4 32.7 11.0
174 0 0 4 35.093 70.186 0.373 4.12 2 44.7 10.3
175 3 1 2 35.205 70.41 0.374 4.1 4 27.1 7.5
176 3 7 -1 35.293 70.585 0.375 4.08 4 10.9 1.2
177 1 3 -4 35.309 70.619 0.375 4.07 4 56.8 32.7
178 0 1 4 35.31 70.619 0.375 4.07 4 45.8 21.3
179 2 6 2 35.45 70.901 0.376 4.04 4 38.6 15.0
180 2 1 3 35.596 71.193 0.378 4.01 4 49.0 23.9
181 4 4 -1 35.65 71.3 0.378 4.0 4 9.6 0.9
182 2 8 -2 35.696 71.392 0.379 3.98 4 39.7 15.6
183 1 9 1 35.723 71.445 0.379 3.98 4 51.3 26.1
184 3 5 -3 35.765 71.53 0.379 3.97 4 77.4 59.2
185 4 3 0 35.788 71.576 0.38 3.96 4 5.9 0.3
186 3 2 2 35.853 71.706 0.38 3.95 4 10.4 1.1
187 1 7 -3 35.917 71.834 0.381 3.94 4 2.3 0.1
188 2 3 -4 35.927 71.853 0.381 3.93 4 87.3 74.7
189 0 2 4 35.957 71.914 0.381 3.93 4 0.8 0.0
190 3 7 0 36.215 72.431 0.384 3.87 4 51.5 25.6
191 2 2 3 36.241 72.483 0.384 3.87 4 23.8 5.4
192 2 8 1 36.292 72.583 0.384 3.86 4 14.2 1.9
193 4 4 -2 36.497 72.994 0.386 3.82 4 15.5 2.3
194 1 8 2 36.524 73.047 0.386 3.81 4 1.3 0.0
195 4 1 -3 36.61 73.219 0.387 3.79 4 17.7 3.0
196 0 10 0 36.67 73.341 0.388 3.78 2 29.5 4.1
197 1 4 -4 36.813 73.625 0.389 3.76 4 29.9 8.3
198 3 6 1 36.827 73.655 0.389 3.75 4 65.6 40.1
199 3 7 -2 36.86 73.721 0.389 3.75 4 20.6 3.9
200 0 7 3 36.91 73.82 0.39 3.74 4 14.1 1.8
201 3 3 2 36.923 73.846 0.39 3.73 4 25.2 5.9
202 3 0 -4 36.936 73.872 0.39 3.73 2 41.8 8.1
203 0 3 4 37.026 74.051 0.391 3.72 4 42.1 16.4
204 2 9 -1 37.053 74.106 0.391 3.71 4 85.6 67.6
205 3 1 -4 37.148 74.297 0.392 3.69 4 0.6 0.0
206 2 7 -3 37.245 74.489 0.393 3.67 4 22.6 4.7
207 4 2 -3 37.248 74.496 0.393 3.67 4 59.5 32.4
208 2 9 0 37.249 74.498 0.393 3.67 4 30.8 8.6
209 1 9 -2 37.283 74.566 0.393 3.67 4 11.0 1.1
210 4 4 0 37.283 74.567 0.393 3.67 4 21.0 4.0
211 2 3 3 37.307 74.614 0.393 3.66 4 2.7 0.1
212 2 4 -4 37.42 74.84 0.394 3.64 4 32.1 9.3
213 1 6 3 37.442 74.883 0.395 3.64 4 18.9 3.2
214 0 9 2 37.555 75.11 0.396 3.62 4 9.2 0.8
215 4 5 -1 37.571 75.143 0.396 3.62 4 6.6 0.4
216 3 2 -4 37.783 75.567 0.398 3.58 4 10.4 1.0
217 1 10 0 37.822 75.644 0.398 3.57 4 2.4 0.1
218 0 10 1 37.898 75.796 0.399 3.56 4 13.0 1.5
219 3 6 -3 38.106 76.212 0.401 3.53 4 22.1 4.3
220 4 1 1 38.175 76.35 0.401 3.52 4 48.4 20.5
221 2 7 2 38.22 76.44 0.402 3.51 4 48.8 20.8
222 4 3 -3 38.303 76.606 0.402 3.49 4 18.9 3.1
223 1 10 -1 38.334 76.668 0.403 3.49 4 41.1 14.6
224 3 4 2 38.402 76.804 0.403 3.48 4 25.3 5.6
225 4 5 -2 38.402 76.804 0.403 3.48 4 73.1 46.3
226 3 8 -1 38.487 76.973 0.404 3.47 4 13.0 1.5
227 0 4 4 38.503 77.006 0.404 3.46 4 24.0 5.0
228 1 5 -4 38.712 77.425 0.406 3.43 4 25.0 5.3
229 2 4 3 38.781 77.562 0.407 3.42 4 6.9 0.4
230 4 2 1 38.804 77.609 0.407 3.42 4 59.8 30.4
231 3 3 -4 38.834 77.667 0.407 3.41 4 12.7 1.4
232 1 8 -3 39.092 78.184 0.409 3.38 4 18.0 2.7
233 1 0 4 39.102 78.204 0.409 3.37 2 98.8 41.0
234 4 5 0 39.176 78.351 0.41 3.36 4 8.7 0.6
235 2 9 -2 39.295 78.59 0.411 3.35 4 6.6 0.4
236 2 5 -4 39.31 78.62 0.411 3.35 4 27.3 6.2
237 1 1 4 39.31 78.621 0.411 3.35 4 17.3 2.5
238 3 8 0 39.382 78.763 0.412 3.34 4 50.1 20.8
239 3 7 1 39.562 79.124 0.413 3.31 4 28.6 6.7
240 1 10 1 39.737 79.474 0.415 3.29 4 111.3 101.3
241 4 4 -3 39.765 79.531 0.415 3.28 4 18.0 2.6
242 4 3 1 39.846 79.693 0.416 3.27 4 84.5 58.2
243 2 9 1 39.872 79.743 0.416 3.27 4 64.4 33.8
244 4 6 -1 39.875 79.75 0.416 3.27 4 60.8 30.1
245 1 2 4 39.935 79.869 0.417 3.26 4 4.9 0.2
246 3 8 -2 40.01 80.019 0.417 3.25 4 64.7 33.9
247 0 8 3 40.058 80.116 0.418 3.25 4 26.0 5.5
248 1 9 2 40.097 80.194 0.418 3.24 4 20.6 3.4
249 1 7 3 40.163 80.325 0.419 3.23 4 35.6 10.2
250 3 5 2 40.278 80.556 0.42 3.22 4 26.5 5.6
251 3 4 -4 40.29 80.581 0.42 3.22 4 67.0 35.9
252 0 5 4 40.378 80.756 0.421 3.21 4 5.8 0.3
253 2 8 -3 40.384 80.768 0.421 3.21 4 8.5 0.6
254 2 5 3 40.652 81.304 0.423 3.18 4 45.6 16.4
255 4 6 -2 40.692 81.384 0.423 3.17 4 18.2 2.6
256 3 7 -3 40.814 81.628 0.424 3.16 4 70.7 39.3
257 1 3 4 40.969 81.939 0.426 3.14 4 0.5 0.0
258 1 6 -4 40.998 81.995 0.426 3.14 4 19.1 2.8
259 2 10 -1 41.024 82.049 0.426 3.14 4 68.9 37.0
260 2 10 0 41.215 82.43 0.428 3.12 4 28.6 6.3
261 1 10 -2 41.248 82.496 0.428 3.11 4 42.4 13.9
262 4 4 1 41.294 82.589 0.428 3.11 4 11.2 1.0
263 2 8 2 41.338 82.676 0.429 3.1 4 91.5 64.6
264 4 6 0 41.454 82.909 0.43 3.09 4 7.7 0.5
265 0 10 2 41.513 83.026 0.43 3.08 4 26.1 5.2
266 2 6 -4 41.587 83.174 0.431 3.08 4 16.0 2.0
267 4 5 -3 41.626 83.251 0.431 3.07 4 27.5 5.8
268 5 0 -2 41.961 83.921 0.434 3.04 2 59.9 13.6
269 3 9 -1 42.011 84.022 0.434 3.04 4 35.0 9.3
270 5 1 -1 42.046 84.091 0.435 3.03 4 52.7 21.0
271 4 0 -4 42.06 84.12 0.435 3.03 2 75.7 21.6
272 3 5 -4 42.146 84.292 0.436 3.03 4 12.7 1.2
273 5 1 -2 42.166 84.332 0.436 3.02 4 1.4 0.0
274 1 11 0 42.184 84.367 0.436 3.02 4 54.3 22.2
275 0 11 1 42.258 84.516 0.437 3.02 4 22.9 3.9
276 4 1 -4 42.265 84.53 0.437 3.01 4 11.0 0.9
277 1 4 4 42.41 84.819 0.438 3.0 4 106.3 84.4
278 3 6 2 42.544 85.088 0.439 2.99 4 12.1 1.1
279 4 7 -1 42.556 85.112 0.439 2.99 4 18.7 2.6
280 1 9 -3 42.605 85.21 0.439 2.99 4 17.0 2.1
281 0 6 4 42.643 85.286 0.44 2.98 4 24.8 4.6
282 3 8 1 42.657 85.314 0.44 2.98 4 0.3 0.0
283 5 2 -1 42.661 85.323 0.44 2.98 4 16.8 2.1
284 1 11 -1 42.683 85.366 0.44 2.98 4 29.0 6.2
285 5 2 -2 42.782 85.563 0.441 2.97 4 0.9 0.0
286 4 2 -4 42.88 85.761 0.442 2.96 4 12.8 1.2
287 3 9 0 42.89 85.779 0.442 2.96 4 52.2 20.1
288 2 6 3 42.915 85.829 0.442 2.96 4 15.4 1.8
289 4 5 1 43.143 86.285 0.444 2.94 4 79.6 46.3
290 2 10 -2 43.214 86.428 0.444 2.94 4 1.8 0.0
291 1 8 3 43.25 86.499 0.445 2.94 4 2.6 0.0
292 4 7 -2 43.364 86.728 0.446 2.93 4 77.5 43.7
293 3 1 3 43.37 86.74 0.446 2.93 4 37.7 10.4
294 3 9 -2 43.508 87.016 0.447 2.92 4 13.1 1.2
295 0 9 3 43.556 87.112 0.447 2.91 4 0.8 0.0
296 1 7 -4 43.667 87.333 0.448 2.91 4 27.8 5.6
297 5 3 -1 43.685 87.37 0.448 2.9 4 70.3 35.8
298 2 1 -5 43.722 87.444 0.449 2.9 4 4.2 0.1
299 2 10 1 43.781 87.563 0.449 2.9 4 8.7 0.5
300 5 3 -2 43.805 87.61 0.449 2.9 4 0.7 0.0
301 1 1 -5 43.824 87.648 0.449 2.9 4 40.4 11.8
302 2 9 -3 43.878 87.756 0.45 2.89 4 12.0 1.0
303 4 6 -3 43.881 87.762 0.45 2.89 4 53.3 20.5
304 3 8 -3 43.894 87.787 0.45 2.89 4 7.8 0.4
305 4 3 -4 43.904 87.808 0.45 2.89 4 13.9 1.4
306 3 2 3 43.984 87.968 0.451 2.89 4 89.0 56.8
307 1 10 2 44.003 88.006 0.451 2.88 4 10.5 0.8
308 1 11 1 44.058 88.115 0.451 2.88 4 5.0 0.2
309 5 0 0 44.094 88.187 0.452 2.88 2 86.5 26.8
310 4 7 0 44.12 88.24 0.452 2.88 4 2.3 0.0
311 2 7 -4 44.251 88.503 0.453 2.87 4 63.3 28.6
312 1 5 4 44.252 88.504 0.453 2.87 4 8.9 0.6
313 5 1 0 44.298 88.596 0.453 2.87 4 7.5 0.4
314 4 0 2 44.33 88.661 0.454 2.86 2 77.0 21.1
315 2 2 -5 44.335 88.671 0.454 2.86 4 45.3 14.6
316 3 6 -4 44.399 88.797 0.454 2.86 4 26.1 4.9
317 1 2 -5 44.437 88.875 0.454 2.86 4 61.4 26.8
318 4 1 2 44.535 89.07 0.455 2.85 4 32.4 7.5
319 5 1 -3 44.658 89.315 0.456 2.85 4 10.1 0.7
320 2 9 2 44.822 89.644 0.458 2.84 4 15.4 1.7
321 5 2 0 44.911 89.823 0.458 2.83 4 12.5 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 2 0 6.86 13.72 6.449 388.1 19.4 19.6 5.6
2 1 1 0 8.71 17.421 5.08638 686.1 34.2 34.5 5.6
3 0 1 1 8.954 17.908 4.94913 347.3 17.3 17.5 5.6
4 1 1 -1 10.242 20.484 4.33214 248.4 12.4 12.5 5.6
5 1 2 0 10.568 21.135 4.20011 159.5 8.0 8.0 5.6
6 1 2 -1 11.871 23.742 3.74458 369.4 18.4 18.5 5.6
7 1 3 0 13.112 26.225 3.39536 619.3 30.9 31.0 5.6
8 0 3 1 13.279 26.557 3.3536 971.1 48.4 48.6 5.6
9 1 1 1 13.634 27.269 3.26768 231.6 11.6 11.6 5.6
10 0 4 0 13.821 27.641 3.2245 764.8 38.2 38.2 5.6
11 1 3 -1 14.197 28.393 3.14079 626.6 31.3 31.3 5.6
12 1 2 1 14.917 29.834 2.99227 2004.5 100.0 100.0 5.6
13 1 4 0 16.049 32.099 2.78618 75.6 3.8 3.8 5.6
14 2 0 0 16.161 32.322 2.76747 71.4 3.6 3.6 5.6
15 2 1 -1 16.19 32.38 2.76263 631.5 31.5 31.4 5.6
16 1 0 -2 16.222 32.444 2.75728 707.2 35.3 35.2 5.6
17 1 1 -2 16.599 33.198 2.69635 166.1 8.3 8.3 5.6
18 0 0 2 16.705 33.411 2.67969 157.8 7.9 7.8 5.7
19 0 1 2 17.073 34.146 2.62366 177.1 8.8 8.8 5.7
20 2 2 -1 17.301 34.602 2.59013 640.5 32.0 31.8 5.7
21 2 2 0 17.631 35.261 2.54319 50.2 2.5 2.5 5.7
22 2 3 0 19.33 38.66 2.32705 217.7 10.9 10.8 5.7
23 1 3 -2 19.383 38.766 2.32098 27.5 1.4 1.4 5.7
24 2 1 -2 19.891 39.782 2.26396 21.5 1.1 1.1 5.7
25 1 5 -1 20.021 40.042 2.24989 337.9 16.9 16.7 5.7
26 1 0 2 20.787 41.574 2.17047 113.7 5.7 5.6 5.7
27 2 2 -2 20.831 41.662 2.16607 35.1 1.8 1.7 5.7
28 2 4 -1 21.24 42.479 2.12626 53.5 2.7 2.6 5.7
29 2 4 0 21.518 43.036 2.10006 146.4 7.3 7.2 5.7
30 1 4 -2 21.566 43.132 2.09559 547.5 27.3 27.0 5.7
31 2 2 1 21.669 43.339 2.08607 56.6 2.8 2.8 5.7
32 1 2 2 21.99 43.981 2.05709 95.2 4.8 4.7 5.7
33 1 6 0 22.607 45.213 2.00384 61.7 3.1 3.0 5.7
34 1 3 2 23.425 46.85 1.93756 62.6 3.1 3.1 5.7
35 3 1 -1 23.781 47.562 1.91023 31.0 1.5 1.5 5.7
36 2 5 -1 23.838 47.676 1.90592 87.2 4.3 4.3 5.7
37 2 5 0 24.092 48.185 1.88698 20.5 1.0 1.0 5.7
38 1 5 -2 24.136 48.273 1.88374 41.4 2.1 2.0 5.7
39 2 4 -2 24.293 48.587 1.87229 151.1 7.5 7.4 5.7
40 0 5 2 24.487 48.973 1.85843 99.2 4.9 4.9 5.7
41 3 2 -1 24.601 49.202 1.85032 102.5 5.1 5.0 5.7
42 3 0 0 24.677 49.354 1.84498 37.7 1.9 1.8 5.7
43 3 1 0 24.945 49.89 1.82639 143.0 7.1 7.0 5.7
44 1 6 1 25.134 50.267 1.81357 480.5 24.0 23.5 5.8
45 1 2 -3 25.373 50.746 1.79759 72.7 3.6 3.6 5.8
46 3 1 -2 25.743 51.486 1.77348 35.0 1.7 1.7 5.8
47 0 2 3 26.578 53.156 1.72163 376.2 18.8 18.3 5.8
48 1 3 -3 26.669 53.338 1.71618 92.9 4.6 4.5 5.8
49 2 6 -1 26.749 53.498 1.71143 259.8 13.0 12.6 5.8
50 2 2 -3 26.978 53.955 1.69798 95.7 4.8 4.7 5.8
51 3 3 0 27.021 54.042 1.69546 228.4 11.4 11.1 5.8
52 2 0 2 27.134 54.268 1.68894 47.7 2.4 2.3 5.8
53 0 6 2 27.347 54.694 1.6768 55.2 2.8 2.7 5.8
54 2 1 2 27.385 54.77 1.67465 32.8 1.6 1.6 5.8
55 1 5 2 27.633 55.265 1.6608 24.5 1.2 1.2 5.8
56 0 3 3 27.834 55.669 1.64971 59.0 2.9 2.9 5.8
57 2 3 -3 28.222 56.444 1.62887 54.6 2.7 2.6 5.8
58 0 8 0 28.54 57.079 1.61225 115.4 5.8 5.6 5.8
59 3 4 0 28.751 57.503 1.60138 141.6 7.1 6.9 5.8
60 3 1 1 28.961 57.921 1.5908 57.7 2.9 2.8 5.8
61 3 4 -2 29.477 58.955 1.56535 209.0 10.4 10.1 5.8
62 1 1 3 29.653 59.306 1.55691 126.1 6.3 6.1 5.8
63 2 7 -1 29.93 59.859 1.54385 69.7 3.5 3.4 5.8
64 2 7 0 30.147 60.295 1.53373 57.7 2.9 2.8 5.8
65 1 7 -2 30.185 60.371 1.53199 53.9 2.7 2.6 5.8
66 3 1 -3 30.396 60.791 1.52239 88.4 4.4 4.3 5.8
67 0 7 2 30.487 60.973 1.51828 77.2 3.9 3.7 5.8
68 1 5 -3 30.56 61.121 1.51497 30.7 1.5 1.5 5.8
69 3 5 0 30.884 61.767 1.50066 28.0 1.4 1.3 5.8
70 2 4 2 30.987 61.974 1.49613 288.1 14.4 13.9 5.8
71 0 5 3 31.633 63.266 1.46866 22.4 1.1 1.1 5.9
72 2 5 -3 31.992 63.984 1.4539 33.7 1.7 1.6 5.9
73 2 7 -2 32.39 64.78 1.43794 47.3 2.4 2.3 5.9
74 3 6 -1 32.42 64.841 1.43675 30.1 1.5 1.4 5.9
75 2 5 2 33.034 66.067 1.41302 217.3 10.8 10.4 5.9
76 4 1 -2 33.227 66.455 1.40571 135.9 6.8 6.5 5.9
77 1 0 -4 33.334 66.669 1.40172 77.3 3.9 3.7 5.9
78 1 1 -4 33.556 67.113 1.39352 23.4 1.2 1.1 5.9
79 1 8 -2 33.604 67.208 1.39178 175.2 8.7 8.4 5.9
80 4 0 0 33.826 67.651 1.38374 58.8 2.9 2.8 5.9
81 2 0 -4 33.968 67.935 1.37864 37.0 1.8 1.8 5.9
82 0 6 3 34.1 68.199 1.37394 112.7 5.6 5.4 5.9
83 2 1 -4 34.188 68.376 1.37083 30.6 1.5 1.5 5.9
84 2 6 -3 34.445 68.89 1.36184 79.2 4.0 3.8 5.9
85 4 3 -2 34.988 69.977 1.34334 41.3 2.1 2.0 5.9
86 1 5 3 35.084 70.169 1.34013 21.2 1.1 1.0 5.9
87 0 1 4 35.31 70.619 1.33267 55.2 2.8 2.6 5.9
88 2 1 3 35.596 71.193 1.32335 23.9 1.2 1.1 5.9
89 1 9 1 35.723 71.445 1.31929 41.7 2.1 2.0 5.9
90 3 5 -3 35.765 71.53 1.31792 59.6 3.0 2.8 5.9
91 2 3 -4 35.927 71.853 1.3128 74.7 3.7 3.5 5.9
92 3 7 0 36.215 72.431 1.30375 31.0 1.5 1.5 5.9
93 3 6 1 36.827 73.655 1.28507 48.5 2.4 2.3 6.0
94 2 9 -1 37.053 74.106 1.27836 84.1 4.2 4.0 6.0
95 2 9 0 37.249 74.498 1.2726 45.7 2.3 2.2 6.0
96 4 1 1 38.175 76.35 1.24627 20.5 1.0 1.0 6.0
97 2 7 2 38.22 76.44 1.24504 20.8 1.0 1.0 6.0
98 4 5 -2 38.402 76.804 1.24003 51.8 2.6 2.4 6.0
99 4 2 1 38.804 77.609 1.22918 31.8 1.6 1.5 6.0
100 1 0 4 39.102 78.204 1.22131 43.7 2.2 2.0 6.0
101 3 8 0 39.382 78.763 1.21403 20.8 1.0 1.0 6.0
102 1 10 1 39.737 79.474 1.20495 103.9 5.2 4.8 6.0
103 4 3 1 39.846 79.693 1.20219 122.1 6.1 5.7 6.0
104 3 8 -2 40.01 80.019 1.19811 33.9 1.7 1.6 6.0
105 3 4 -4 40.29 80.581 1.19116 41.6 2.1 1.9 6.1
106 3 7 -3 40.814 81.628 1.17851 39.3 2.0 1.8 6.1
107 2 10 -1 41.024 82.049 1.17353 39.9 2.0 1.8 6.1
108 2 8 2 41.338 82.676 1.1662 64.6 3.2 3.0 6.1
109 4 0 -4 42.06 84.12 1.14983 42.6 2.1 2.0 6.1
110 1 11 0 42.184 84.367 1.14709 22.2 1.1 1.0 6.1
111 1 4 4 42.41 84.819 1.14213 84.4 4.2 3.9 6.1
112 3 9 0 42.89 85.779 1.13179 23.0 1.1 1.1 6.1
113 4 5 1 43.143 86.285 1.12644 46.3 2.3 2.1 6.1
114 4 7 -2 43.364 86.728 1.12183 54.1 2.7 2.5 6.1
115 5 3 -1 43.685 87.37 1.11522 41.3 2.1 1.9 6.2
116 4 3 -4 43.904 87.808 1.11079 23.3 1.2 1.1 6.2
117 3 2 3 43.984 87.968 1.10918 57.6 2.9 2.6 6.2
118 5 0 0 44.094 88.187 1.10699 26.8 1.3 1.2 6.2
119 2 7 -4 44.251 88.503 1.10386 29.2 1.5 1.3 6.2
120 4 0 2 44.33 88.661 1.1023 35.7 1.8 1.6 6.2
121 1 2 -5 44.437 88.875 1.1002 26.8 1.3 1.2 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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