Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
RODALQUILARITE
3
H(3)Fe(2)[TeO(3)](4)Cl
Triclinic P 1(-) Z = 1
P1(-)
22 .4 .16
Ref.Str.:
Kampf A.R., Mills S.J. (2011)
* J. Geosciences, 56, 235-247
L: $Fe2 Te4 O12 H3 Cl$
R: Locality - Tambo mine, Coquimbo Regioin, Chile. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.1129 alpha = 73.35
b = 6.6481 beta = 78.05
c = 9.0079 gamma = 76.71
Unit cell volume (cub. angs.) = 282.2
Molar volume ( cub.cm/mol.) = 169.98
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.2761 0.8549 0.5558 0.0 Fe = 1.00
2 0.1201 0.3403 0.6878 0.0 Te = 1.00
3 0.3384 0.1658 0.1697 0.0 Te = 1.00
4 0.1934 0.5929 0.5382 0.0 O = 1.00
5 0.3628 0.1361 0.5839 0.0 O = 1.00
6 0.4048 0.3169 0.8053 0.0 O = 1.00
7 0.449 0.441 0.792 0.0 H = 1.00
8 0.5437 0.2849 0.2623 0.0 O = 1.00
9 0.1128 0.039 0.3549 0.0 O = 1.00
10 0.0984 0.4276 0.1255 0.0 O = 1.00
11 0.06 0.47 0.028 0.0 H = 0.5 , H = 0.0
12 0.0 0.0 0.0 0.0 Cl = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.2761 0.8549 0.5558
2 2 0.1201 0.3403 0.6878
3 3 0.3384 0.1658 0.1697
4 4 0.1934 0.5929 0.5382
5 5 0.3628 0.1361 0.5839
6 6 0.4048 0.3169 0.8053
7 7 0.449 0.441 0.792
8 8 0.5437 0.2849 0.2623
9 9 0.1128 0.039 0.3549
10 10 0.0984 0.4276 0.1255
11 11 0.06 0.47 0.028
12 12 0.0 0.0 0.0
13 1 0.7239 0.1451 0.4442
14 2 0.8799 0.6597 0.3122
15 3 0.6616 0.8342 0.8303
16 4 0.8066 0.4071 0.4618
17 5 0.6372 0.8639 0.4161
18 6 0.5952 0.6831 0.1947
19 7 0.551 0.559 0.208
20 8 0.4563 0.7151 0.7377
21 9 0.8872 0.961 0.6451
22 10 0.9016 0.5724 0.8745
23 11 0.94 0.53 0.972
X-ray density (g/cm cub.) = 5.02
MU (1/cm) = 1310.337 Mass attenuation coefficient (cm**2/g) = 261.28
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 3.132 6
1.9396 4
2.1106 5
2.087 9
2.0102 5
1.9382 8
2.029 9
2 Te 3.24 7
1.8866 4
1.9316 5
1.9246 6
3.1117 12
2.7229 4
3.1701 9
2.525 10
3 Te 3.24 7
3.115 6
1.8836 8
1.9156 9
1.8752 10
3.0793 12
2.9547 5
3.1374 6
4 O 3.804 12
2.892 5
2.8211 6
3.6007 8
2.9334 9
3.1052 4
2.8433 4
3.0521 5
3.2166 5
3.3205 6
2.8347 8
2.8865 9
3.0671 10
5 O 3.804 11
2.892 4
2.6717 6
2.8098 8
2.9223 9
3.776 12
3.0521 4
3.2166 4
2.6552 5
2.7236 8
2.7671 9
2.8197 9
6 O 3.804 10
2.8211 4
2.6717 5
3.1829 10
3.7309 12
3.191 12
3.3205 4
2.6035 8
3.4006 9
3.6017 10
2.7976 10
7 H 2.172 2
0.8741 6
1.7533 8
8 O 3.804 11
3.6007 4
2.8098 5
3.1418 9
2.8872 9
3.0955 10
2.6647 10
3.5867 12
2.8347 4
2.7236 5
2.6035 6
3.7867 10
9 O 3.804 11
2.9334 4
2.9223 5
2.8872 8
3.1418 8
2.8045 10
3.4536 12
2.8865 4
2.7671 5
2.8197 5
3.4006 6
2.5851 9
10 O 3.804 11
3.1829 6
2.6647 8
3.0955 8
2.8045 9
3.5919 12
3.5139 12
3.0671 4
3.6017 6
2.7976 6
3.7867 8
2.51 10
11 H ,H 2.172 2
0.8907 10
1.6437 10
12 Cl 4.344 14
3.776 5
3.191 6
3.7309 6
3.5867 8
3.4536 9
3.5139 10
3.5919 10
3.776 5
3.7309 6
3.191 6
3.5867 8
3.4536 9
3.5919 10
3.5139 10
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 0 0 1 6.019 12.037 0.059 178.95 2 41.9 787.4
2 0 1 0 8.211 16.422 0.08 95.11 2 28.9 199.6
3 0 1 1 8.888 17.777 0.086 80.84 2 1.5 0.5
4 1 0 0 10.478 20.955 0.102 57.57 2 18.5 49.6
5 1 0 1 11.285 22.569 0.109 49.34 2 13.9 23.8
6 0 -1 1 11.376 22.753 0.11 48.51 2 28.9 101.9
7 1 1 1 11.786 23.571 0.114 45.06 2 10.0 11.4
8 0 0 2 12.105 24.21 0.117 42.6 2 76.4 624.6
9 1 1 0 12.11 24.221 0.117 42.56 2 151.2 2442.2
10 0 1 2 12.834 25.667 0.124 37.67 2 53.1 267.0
11 -1 0 1 12.899 25.799 0.125 37.27 2 38.2 136.9
12 1 1 2 14.348 28.696 0.139 29.74 2 109.6 898.0
13 -1 1 0 14.527 29.054 0.14 28.96 2 42.5 131.6
14 1 0 2 14.829 29.658 0.143 27.72 2 139.5 1354.5
15 -1 -1 1 15.149 30.299 0.146 26.48 2 53.9 193.1
16 -1 1 1 15.583 31.167 0.15 24.92 2 206.2 2660.5
17 1 -1 1 15.966 31.931 0.154 23.65 2 77.4 356.1
18 0 2 1 16.169 32.338 0.156 23.01 2 138.6 1110.4
19 0 -1 2 16.367 32.735 0.158 22.41 2 136.1 1042.9
20 0 2 0 16.597 33.194 0.16 21.75 2 74.3 301.4
21 1 2 1 17.047 34.094 0.164 20.52 2 56.8 166.1
22 -1 0 2 17.316 34.632 0.166 19.83 2 146.9 1074.4
23 0 2 2 18.0 36.001 0.173 18.22 2 81.2 301.5
24 1 2 0 18.025 36.051 0.173 18.16 2 60.3 165.7
25 0 1 3 18.126 36.253 0.174 17.94 2 103.5 483.1
26 1 2 2 18.254 36.508 0.175 17.67 2 164.1 1195.2
27 0 0 3 18.334 36.668 0.176 17.5 2 29.1 37.1
28 1 1 3 18.728 37.457 0.179 16.7 2 26.4 29.3
29 -1 1 2 18.758 37.515 0.18 16.64 2 64.1 171.8
30 0 -2 1 19.151 38.301 0.183 15.89 2 153.9 945.7
31 1 -1 2 19.405 38.81 0.186 15.44 2 69.2 185.8
32 -1 -1 2 19.784 39.569 0.189 14.79 2 151.6 853.8
33 1 0 3 19.796 39.592 0.189 14.77 2 140.4 730.7
34 2 1 1 20.766 41.531 0.198 13.28 2 97.8 319.2
35 -1 -2 1 20.925 41.85 0.2 13.05 2 9.2 2.8
36 2 0 1 21.281 42.563 0.203 12.57 2 141.0 627.2
37 1 2 3 21.328 42.655 0.203 12.51 2 74.7 175.2
38 2 0 0 21.328 42.656 0.203 12.5 2 47.4 70.6
39 -1 2 0 21.436 42.872 0.204 12.36 2 24.9 19.2
40 2 1 0 21.454 42.907 0.204 12.34 2 40.0 49.5
41 -1 2 1 21.582 43.163 0.206 12.18 2 85.7 224.4
42 0 2 3 21.593 43.186 0.206 12.16 2 51.4 80.7
43 2 1 2 21.942 43.884 0.209 11.73 2 133.7 526.7
44 0 -1 3 22.129 44.258 0.211 11.51 2 10.2 3.0
45 -1 0 3 22.733 45.466 0.216 10.83 2 99.7 270.4
46 2 0 2 23.04 46.079 0.219 10.51 2 9.0 2.1
47 1 -2 1 23.091 46.183 0.219 10.46 2 92.7 225.4
48 -2 0 1 23.171 46.341 0.22 10.37 2 60.9 96.7
49 0 -2 2 23.235 46.47 0.221 10.31 2 54.8 77.8
50 -1 1 3 23.314 46.627 0.221 10.23 2 55.0 77.8
51 -1 2 2 23.501 47.002 0.223 10.05 2 30.1 22.9
52 2 2 1 23.615 47.23 0.224 9.94 2 6.4 1.0
53 -2 -1 1 23.876 47.752 0.226 9.69 2 48.3 56.8
54 0 1 4 24.061 48.123 0.228 9.52 2 129.2 399.4
55 1 1 4 24.102 48.204 0.228 9.49 2 73.1 127.5
56 2 2 2 24.111 48.222 0.228 9.48 2 64.8 99.9
57 1 -1 3 24.128 48.257 0.229 9.46 2 81.9 159.6
58 1 3 1 24.423 48.846 0.231 9.21 2 61.3 86.9
59 -2 1 0 24.471 48.941 0.232 9.17 2 25.0 14.4
60 0 3 1 24.503 49.007 0.232 9.14 2 25.6 15.1
61 2 1 3 24.769 49.539 0.234 8.92 2 67.0 100.4
62 1 3 2 24.775 49.551 0.234 8.91 2 43.6 42.5
63 0 0 4 24.797 49.595 0.234 8.89 2 22.5 11.3
64 2 2 0 24.809 49.618 0.235 8.88 2 149.6 499.5
65 2 -1 1 24.996 49.992 0.236 8.73 2 86.4 163.8
66 -1 -2 2 25.204 50.408 0.238 8.57 2 114.0 279.8
67 0 3 2 25.286 50.572 0.239 8.51 2 51.6 57.0
68 -1 -1 3 25.314 50.629 0.239 8.49 2 14.0 4.2
69 0 3 0 25.37 50.739 0.24 8.44 2 10.6 2.4
70 1 0 4 25.54 51.081 0.241 8.32 2 63.5 84.1
71 -2 1 1 25.593 51.186 0.241 8.28 2 4.4 0.4
72 1 3 0 25.717 51.433 0.243 8.19 2 111.3 254.8
73 1 2 4 25.727 51.454 0.243 8.18 2 112.4 259.3
74 2 2 3 26.225 52.449 0.247 7.83 2 30.3 18.1
75 1 -2 2 26.282 52.564 0.248 7.79 2 37.0 26.8
76 2 0 3 26.32 52.641 0.248 7.76 2 19.9 7.7
77 0 2 4 26.375 52.75 0.248 7.73 2 22.9 10.2
78 -2 0 2 26.518 53.036 0.25 7.63 2 31.8 19.4
79 1 3 3 26.727 53.453 0.251 7.5 2 62.1 72.7
80 -1 2 3 26.902 53.804 0.253 7.39 2 90.2 151.1
81 2 -1 2 27.099 54.198 0.255 7.27 2 84.5 130.4
82 -2 -2 1 27.529 55.058 0.258 7.01 2 55.4 54.1
83 0 3 3 27.615 55.231 0.259 6.96 2 140.6 345.4
84 -2 -1 2 27.686 55.371 0.26 6.92 2 69.9 85.0
85 0 -3 1 27.772 55.545 0.26 6.87 2 20.1 7.0
86 -2 1 2 28.221 56.442 0.264 6.63 2 82.3 112.7
87 0 -2 3 28.36 56.721 0.266 6.55 2 7.9 1.0
88 0 -1 4 28.41 56.821 0.266 6.53 2 149.6 366.7
89 -1 -3 1 28.495 56.99 0.267 6.48 2 108.9 193.0
90 -1 1 4 28.783 57.567 0.269 6.34 2 26.5 11.2
91 -1 0 4 28.798 57.597 0.269 6.33 2 46.1 33.8
92 2 1 4 28.891 57.782 0.27 6.28 2 127.8 257.8
93 2 3 2 28.992 57.984 0.271 6.23 2 119.1 222.2
94 2 3 1 29.067 58.134 0.272 6.2 2 3.5 0.2
95 -1 3 1 29.281 58.563 0.273 6.1 2 92.0 129.6
96 -1 3 0 29.668 59.337 0.277 5.92 2 104.3 161.7
97 2 2 4 29.711 59.422 0.277 5.9 2 110.2 179.8
98 1 -1 4 29.722 59.443 0.277 5.9 2 59.1 51.7
99 1 3 4 30.059 60.118 0.28 5.75 2 24.6 8.7
100 -2 2 0 30.111 60.222 0.28 5.73 2 90.8 118.6
101 1 1 5 30.16 60.319 0.281 5.71 2 56.7 46.1
102 -1 3 2 30.357 60.714 0.283 5.62 2 108.5 166.1
103 2 3 3 30.382 60.764 0.283 5.61 2 38.0 20.3
104 -1 -2 3 30.469 60.938 0.283 5.58 2 25.2 8.9
105 0 1 5 30.504 61.009 0.284 5.56 2 78.8 86.7
106 2 -1 3 30.556 61.112 0.284 5.54 2 125.6 219.7
107 2 3 0 30.601 61.202 0.285 5.52 2 69.3 66.7
108 -2 2 1 30.604 61.208 0.285 5.52 2 85.9 102.4
109 1 -2 3 30.677 61.354 0.285 5.49 2 129.7 231.9
110 2 0 4 30.788 61.577 0.286 5.45 2 49.8 34.0
111 -2 0 3 31.039 62.077 0.288 5.35 2 112.2 169.4
112 2 -2 1 31.058 62.117 0.288 5.35 2 88.2 104.4
113 1 2 5 31.085 62.169 0.289 5.34 2 54.2 39.4
114 0 3 4 31.259 62.519 0.29 5.27 2 71.4 67.5
115 -1 2 4 31.462 62.924 0.292 5.2 2 73.1 69.7
116 0 -3 2 31.477 62.955 0.292 5.19 2 37.1 18.0
117 1 -3 1 31.485 62.971 0.292 5.19 2 106.3 147.3
118 -1 -1 4 31.505 63.009 0.292 5.18 2 51.9 35.1
119 -2 -2 2 31.512 63.024 0.292 5.18 2 74.2 71.6
120 0 0 5 31.619 63.237 0.293 5.14 2 3.8 0.2
121 3 1 1 31.681 63.363 0.294 5.12 2 83.2 88.9
122 1 0 5 31.888 63.776 0.295 5.04 2 8.5 0.9
123 0 2 5 32.029 64.057 0.296 5.0 2 67.9 57.8
124 -2 1 3 32.114 64.229 0.297 4.97 2 175.8 385.6
125 3 1 2 32.201 64.403 0.298 4.94 2 17.1 3.6
126 -2 2 2 32.499 64.998 0.3 4.84 2 110.3 147.9
127 -1 -3 2 32.514 65.028 0.3 4.84 2 57.0 39.5
128 3 1 0 32.562 65.124 0.301 4.82 2 1.0 0.0
129 -2 -1 3 32.576 65.153 0.301 4.82 2 105.5 134.7
130 3 0 1 32.665 65.33 0.302 4.79 2 89.1 95.5
131 -1 3 3 32.81 65.62 0.303 4.74 2 95.1 107.8
132 1 4 2 32.829 65.658 0.303 4.74 2 45.7 24.8
133 1 4 1 33.008 66.017 0.305 4.68 2 78.7 72.9
134 3 0 0 33.063 66.125 0.305 4.67 2 40.1 18.9
135 2 3 4 33.127 66.254 0.305 4.65 2 118.9 165.1
136 3 2 1 33.282 66.565 0.307 4.6 2 50.6 29.6
137 3 2 2 33.322 66.644 0.307 4.59 2 112.7 146.3
138 2 -2 2 33.376 66.751 0.308 4.57 2 78.3 70.4
139 -2 -3 1 33.475 66.949 0.308 4.54 2 20.4 4.8
140 3 0 2 33.645 67.291 0.31 4.5 2 6.0 0.4
141 0 4 1 33.664 67.329 0.31 4.49 2 153.8 266.7
142 0 4 2 33.845 67.69 0.311 4.44 2 47.4 25.1
143 1 4 3 34.021 68.042 0.313 4.39 2 153.8 260.9
144 2 1 5 34.038 68.076 0.313 4.39 2 73.2 59.1
145 3 1 3 34.088 68.175 0.313 4.38 2 15.8 2.8
146 0 -2 4 34.304 68.609 0.315 4.32 2 8.3 0.7
147 2 2 5 34.328 68.656 0.315 4.31 2 49.5 26.5
148 1 3 5 34.543 69.086 0.317 4.26 2 103.8 115.3
149 1 4 0 34.549 69.098 0.317 4.26 2 6.2 0.4
150 3 2 0 34.603 69.207 0.317 4.24 2 6.4 0.4
151 1 -3 2 34.606 69.211 0.317 4.24 2 4.7 0.2
152 3 2 3 34.719 69.439 0.318 4.21 2 109.0 125.7
153 -3 -1 1 34.787 69.573 0.319 4.2 2 158.1 263.4
154 -3 0 1 34.814 69.628 0.319 4.19 2 10.5 1.2
155 0 4 0 34.839 69.678 0.319 4.18 2 106.6 119.4
156 -1 1 5 35.003 70.007 0.321 4.14 2 57.0 33.8
157 2 -1 4 35.146 70.291 0.322 4.11 2 31.9 10.5
158 0 -1 5 35.234 70.468 0.322 4.09 2 80.2 66.1
159 0 4 3 35.371 70.742 0.324 4.06 2 24.8 6.3
160 -1 0 5 35.474 70.947 0.324 4.03 2 152.6 236.0
161 -2 2 3 35.678 71.356 0.326 3.99 2 5.5 0.3
162 2 4 2 35.896 71.791 0.328 3.94 2 80.3 63.8
163 3 0 3 35.948 71.896 0.328 3.93 2 167.6 277.3
164 0 3 5 36.01 72.021 0.329 3.92 2 102.9 104.1
165 -3 1 0 36.054 72.108 0.329 3.91 2 169.1 280.5
166 1 -1 5 36.061 72.121 0.329 3.91 2 105.2 108.7
167 1 -2 4 36.062 72.124 0.329 3.91 2 19.6 3.8
168 3 -1 1 36.126 72.252 0.33 3.89 2 9.0 0.8
169 2 0 5 36.236 72.472 0.33 3.87 2 93.6 85.1
170 0 -3 3 36.282 72.564 0.331 3.86 2 182.7 323.8
171 2 4 1 36.415 72.83 0.332 3.83 2 100.9 98.1
172 -1 3 4 36.498 72.997 0.332 3.82 2 45.2 19.6
173 1 4 4 36.52 73.04 0.333 3.81 2 13.1 1.6
174 -2 0 4 36.533 73.065 0.333 3.81 2 9.6 0.9
175 -2 -2 3 36.555 73.111 0.333 3.81 2 26.3 6.6
176 -1 -2 4 36.564 73.128 0.333 3.8 2 149.1 212.2
177 2 4 3 36.698 73.395 0.334 3.78 2 11.8 1.3
178 1 1 6 36.874 73.747 0.335 3.74 2 149.8 210.9
179 3 3 2 36.892 73.784 0.336 3.74 2 26.6 6.7
180 2 -2 3 36.935 73.871 0.336 3.73 2 33.4 10.5
181 -1 2 5 36.995 73.99 0.336 3.72 2 112.6 118.4
182 2 3 5 37.079 74.158 0.337 3.71 2 104.4 101.4
183 -2 1 4 37.084 74.168 0.337 3.7 2 46.7 20.3
184 -3 -2 1 37.218 74.436 0.338 3.68 2 58.4 31.5
185 3 1 4 37.242 74.483 0.338 3.68 2 14.0 1.8
186 1 2 6 37.269 74.538 0.339 3.67 2 27.8 7.1
187 -3 1 1 37.297 74.595 0.339 3.67 2 73.8 50.2
188 3 3 1 37.302 74.604 0.339 3.66 2 91.3 76.7
189 0 -4 1 37.312 74.623 0.339 3.66 2 65.1 39.0
190 -1 -4 1 37.373 74.746 0.339 3.65 2 86.3 68.3
191 3 2 4 37.406 74.812 0.34 3.65 2 105.9 102.7
192 3 -1 2 37.51 75.021 0.34 3.63 2 28.8 7.6
193 0 1 6 37.529 75.058 0.341 3.62 2 4.8 0.2
194 -2 -3 2 37.542 75.085 0.341 3.62 2 132.5 159.8
195 -1 -3 3 37.596 75.191 0.341 3.61 2 65.8 39.3
196 -2 3 1 37.617 75.233 0.341 3.61 2 3.4 0.1
197 -2 3 0 37.617 75.235 0.341 3.61 2 90.1 73.6
198 3 3 3 37.789 75.578 0.343 3.58 2 41.1 15.2
199 -3 0 2 37.834 75.669 0.343 3.57 2 40.8 15.0
200 0 4 4 38.174 76.347 0.345 3.52 2 5.9 0.3
201 2 4 0 38.234 76.469 0.346 3.51 2 44.2 17.2
202 -3 -1 2 38.252 76.504 0.346 3.5 2 10.0 0.9
203 -1 4 1 38.289 76.577 0.346 3.5 2 12.9 1.5
204 -1 -1 5 38.37 76.74 0.347 3.48 2 10.9 1.0
205 -2 -1 4 38.406 76.811 0.347 3.48 2 96.3 81.0
206 0 2 6 38.479 76.958 0.348 3.47 2 11.2 1.1
207 2 4 4 38.79 77.58 0.35 3.42 2 39.5 13.4
208 -1 4 2 38.799 77.598 0.35 3.42 2 77.6 51.7
209 1 0 6 38.893 77.786 0.351 3.4 2 46.0 18.1
210 1 -3 3 38.897 77.794 0.351 3.4 2 6.3 0.3
211 -2 3 2 38.911 77.823 0.351 3.4 2 90.5 69.9
212 2 -3 1 38.914 77.828 0.351 3.4 2 4.7 0.2
213 0 0 6 38.985 77.97 0.352 3.39 2 103.3 90.9
214 3 3 0 39.005 78.01 0.352 3.39 2 159.2 215.6
215 -1 4 0 39.07 78.14 0.352 3.38 2 6.9 0.4
216 3 0 4 39.481 78.962 0.355 3.32 2 51.1 21.8
217 -3 1 2 39.813 79.625 0.358 3.28 2 81.9 55.3
218 2 2 6 39.953 79.906 0.359 3.26 2 104.0 88.6
219 3 3 4 39.964 79.928 0.359 3.26 2 50.9 21.2
220 -2 2 4 40.026 80.052 0.36 3.25 2 8.1 0.5
221 1 3 6 40.055 80.111 0.36 3.25 2 65.1 34.5
222 2 1 6 40.117 80.234 0.36 3.24 2 32.3 8.5
223 3 -1 3 40.161 80.321 0.361 3.23 2 4.2 0.1
224 1 4 5 40.237 80.474 0.361 3.23 2 84.5 57.8
225 -1 4 3 40.587 81.175 0.364 3.18 2 44.4 15.7
226 2 -1 5 40.762 81.524 0.365 3.16 2 111.4 98.7
227 0 -4 2 41.003 82.006 0.367 3.14 2 6.5 0.3
228 -3 -2 2 41.044 82.089 0.367 3.13 2 15.4 1.9
229 0 -2 5 41.069 82.139 0.367 3.13 2 43.6 15.0
230 1 -4 1 41.122 82.245 0.368 3.13 2 57.9 26.3
231 3 2 5 41.3 82.6 0.369 3.11 2 52.2 21.3
232 -2 -4 1 41.301 82.602 0.369 3.11 2 83.3 54.1
233 -3 2 0 41.319 82.639 0.369 3.1 2 33.7 8.8
234 -1 3 5 41.32 82.641 0.369 3.1 2 64.2 32.1
235 -1 -4 2 41.396 82.793 0.37 3.1 2 9.3 0.7
236 -2 3 3 41.467 82.934 0.37 3.09 2 10.8 0.9
237 2 -3 2 41.471 82.942 0.37 3.09 2 95.9 71.3
238 3 1 5 41.574 83.149 0.371 3.08 2 89.4 61.8
239 2 -2 4 41.643 83.286 0.371 3.07 2 59.8 27.6
240 0 3 6 41.787 83.575 0.372 3.06 2 20.4 3.2
241 3 -2 1 41.822 83.644 0.373 3.05 2 27.3 5.7
242 -3 -3 1 41.957 83.914 0.374 3.04 2 30.6 7.1
243 -1 1 6 42.029 84.057 0.374 3.04 2 36.0 9.9
244 -3 0 3 42.045 84.091 0.374 3.03 2 46.3 16.3
245 -3 2 1 42.085 84.17 0.375 3.03 2 7.8 0.5
246 0 -3 4 42.112 84.225 0.375 3.03 2 13.8 1.4
247 2 4 5 42.119 84.237 0.375 3.03 2 88.4 59.4
248 2 3 6 42.15 84.301 0.375 3.02 2 72.1 39.5
249 0 4 5 42.18 84.36 0.375 3.02 2 32.7 8.1
250 1 5 2 42.303 84.605 0.376 3.01 2 60.1 27.3
251 1 -2 5 42.403 84.805 0.377 3.0 2 90.0 61.0
252 -2 -2 4 42.607 85.213 0.378 2.99 2 22.3 3.7
253 2 0 6 42.637 85.274 0.379 2.98 2 44.5 14.9
254 3 4 2 42.692 85.383 0.379 2.98 2 120.9 109.3
255 -2 -3 3 42.727 85.454 0.379 2.98 2 37.7 10.6
256 0 -1 6 42.78 85.559 0.38 2.97 2 19.1 2.7
257 -3 -1 3 42.885 85.769 0.38 2.96 2 45.1 15.1
258 1 5 1 42.899 85.799 0.381 2.96 2 79.1 46.6
259 -1 0 6 42.906 85.812 0.381 2.96 2 85.6 54.5
260 1 5 3 42.97 85.941 0.381 2.96 2 22.3 3.7
261 -2 0 5 42.984 85.969 0.381 2.96 2 54.8 22.3
262 -2 1 5 43.083 86.166 0.382 2.95 2 75.3 42.0
263 3 4 3 43.127 86.255 0.382 2.94 2 49.4 18.1
264 1 -1 6 43.233 86.466 0.383 2.94 2 93.6 64.6
265 3 3 5 43.374 86.748 0.384 2.93 2 14.8 1.6
266 -1 2 6 43.497 86.993 0.385 2.92 2 46.7 16.0
267 3 4 1 43.519 87.038 0.385 2.92 2 9.0 0.6
268 -1 -2 5 43.546 87.092 0.385 2.91 2 1.5 0.0
269 -3 1 3 43.551 87.103 0.385 2.91 2 5.0 0.2
270 3 -2 2 43.587 87.174 0.385 2.91 2 136.8 136.9
271 -1 4 4 43.622 87.243 0.386 2.91 2 108.1 85.4
272 -1 -3 4 43.71 87.419 0.386 2.9 2 22.9 3.8
273 0 5 2 43.781 87.562 0.387 2.9 2 93.0 62.9
274 3 -1 4 44.031 88.063 0.389 2.88 2 39.7 11.4
275 0 5 1 44.045 88.09 0.389 2.88 2 16.7 2.0
276 -3 2 2 44.11 88.221 0.389 2.88 2 29.8 6.4
277 3 0 5 44.192 88.384 0.39 2.87 2 68.8 34.1
278 1 -3 4 44.314 88.628 0.391 2.87 2 10.0 0.7
279 1 2 7 44.359 88.718 0.391 2.86 2 26.8 5.2
280 1 1 7 44.41 88.819 0.391 2.86 2 24.0 4.2
281 1 -4 2 44.416 88.832 0.391 2.86 2 150.9 163.6
282 4 1 1 44.547 89.094 0.392 2.85 2 90.6 58.9
283 2 5 2 44.622 89.243 0.393 2.85 2 43.7 13.6
284 4 1 2 44.683 89.366 0.393 2.84 2 97.0 67.2
285 1 5 0 44.756 89.511 0.394 2.84 2 60.0 25.7
286 0 5 3 44.777 89.555 0.394 2.84 2 3.4 0.1
287 3 4 4 44.823 89.646 0.394 2.84 2 110.4 86.9
288 1 5 4 44.897 89.794 0.395 2.83 2 9.0 0.6
289 2 5 3 44.956 89.912 0.395 2.83 2 108.2 83.2
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 6.019 12.037 8.53067 787.4 25.7 25.9 5.6
2 0 1 0 8.211 16.422 6.26291 199.6 6.5 6.5 5.6
3 1 0 0 10.478 20.955 4.91862 49.6 1.6 1.6 5.6
4 0 -1 1 11.376 22.753 4.5346 101.9 3.3 3.3 5.6
5 1 1 0 12.11 24.221 4.26348 3066.9 100.0 100.0 5.6
6 0 1 2 12.834 25.667 4.02687 267.0 8.7 8.7 5.6
7 -1 0 1 12.899 25.799 4.00672 136.9 4.5 4.5 5.6
8 1 1 2 14.348 28.696 3.6094 898.0 29.3 29.2 5.6
9 -1 1 0 14.527 29.054 3.56588 131.6 4.3 4.3 5.6
10 1 0 2 14.829 29.658 3.49489 1354.5 44.2 44.0 5.6
11 -1 -1 1 15.149 30.299 3.42261 193.1 6.3 6.3 5.6
12 -1 1 1 15.583 31.167 3.32956 2660.5 86.7 86.3 5.6
13 1 -1 1 15.966 31.931 3.25184 356.1 11.6 11.5 5.6
14 0 2 1 16.169 32.338 3.212 1110.4 36.2 36.0 5.6
15 0 -1 2 16.367 32.735 3.17416 1042.9 34.0 33.8 5.6
16 0 2 0 16.597 33.194 3.13145 301.4 9.8 9.8 5.6
17 1 2 1 17.047 34.094 3.05114 166.1 5.4 5.4 5.7
18 -1 0 2 17.316 34.632 3.00517 1074.4 35.0 34.7 5.7
19 0 2 2 18.0 36.001 2.89448 467.2 15.2 15.1 5.7
20 0 1 3 18.126 36.253 2.87503 483.1 15.8 15.6 5.7
21 1 2 2 18.254 36.508 2.85556 1195.2 39.0 38.6 5.7
22 0 0 3 18.334 36.668 2.84355 37.1 1.2 1.2 5.7
23 -1 1 2 18.758 37.515 2.78157 171.8 5.6 5.5 5.7
24 0 -2 1 19.151 38.301 2.72659 945.7 30.8 30.5 5.7
25 1 -1 2 19.405 38.81 2.69217 185.8 6.1 6.0 5.7
26 -1 -1 2 19.784 39.569 2.64257 1584.5 51.7 51.0 5.7
27 2 1 1 20.766 41.531 2.52282 319.2 10.4 10.3 5.7
28 2 0 1 21.281 42.563 2.46444 627.2 20.5 20.1 5.7
29 1 2 3 21.328 42.655 2.45932 245.7 8.0 7.9 5.7
30 2 1 0 21.454 42.907 2.44556 68.7 2.2 2.2 5.7
31 -1 2 1 21.582 43.163 2.43175 305.1 9.9 9.8 5.7
32 2 1 2 21.942 43.884 2.39375 526.7 17.2 16.9 5.7
33 -1 0 3 22.733 45.466 2.31464 270.4 8.8 8.6 5.7
34 1 -2 1 23.091 46.183 2.28062 225.4 7.4 7.2 5.7
35 -2 0 1 23.171 46.341 2.27326 96.7 3.2 3.1 5.7
36 0 -2 2 23.235 46.47 2.2673 77.8 2.5 2.5 5.7
37 -1 1 3 23.314 46.627 2.26008 77.8 2.5 2.5 5.7
38 -2 -1 1 23.876 47.752 2.20988 56.8 1.9 1.8 5.7
39 0 1 4 24.061 48.123 2.19383 399.4 13.0 12.7 5.7
40 1 -1 3 24.128 48.257 2.18811 386.9 12.6 12.3 5.7
41 1 3 1 24.423 48.846 2.16331 86.9 2.8 2.8 5.7
42 2 1 3 24.769 49.539 2.13492 154.2 5.0 4.9 5.7
43 2 2 0 24.809 49.618 2.13174 499.5 16.3 15.9 5.7
44 2 -1 1 24.996 49.992 2.1168 163.8 5.3 5.2 5.7
45 -1 -2 2 25.204 50.408 2.10045 279.8 9.1 8.9 5.8
46 0 3 2 25.286 50.572 2.09408 61.2 2.0 1.9 5.8
47 1 0 4 25.54 51.081 2.07461 84.1 2.7 2.7 5.8
48 1 2 4 25.727 51.454 2.06056 514.1 16.8 16.3 5.8
49 1 3 3 26.727 53.453 1.98887 72.7 2.4 2.3 5.8
50 -1 2 3 26.902 53.804 1.97687 151.1 4.9 4.8 5.8
51 2 -1 2 27.099 54.198 1.96357 130.4 4.3 4.1 5.8
52 -2 -2 1 27.529 55.058 1.93522 54.1 1.8 1.7 5.8
53 0 3 3 27.615 55.231 1.92965 345.4 11.3 10.9 5.8
54 -2 -1 2 27.686 55.371 1.92515 85.0 2.8 2.7 5.8
55 -2 1 2 28.221 56.442 1.89153 112.7 3.7 3.6 5.8
56 0 -1 4 28.41 56.821 1.87997 366.7 12.0 11.6 5.8
57 -1 -3 1 28.495 56.99 1.87487 193.0 6.3 6.1 5.8
58 -1 0 4 28.798 57.597 1.85677 44.9 1.5 1.4 5.8
59 2 1 4 28.891 57.782 1.85132 257.8 8.4 8.1 5.8
60 2 3 2 28.992 57.984 1.84544 222.2 7.2 7.0 5.8
61 -1 3 1 29.281 58.563 1.82879 129.6 4.2 4.1 5.8
62 -1 3 0 29.668 59.337 1.80707 161.7 5.3 5.1 5.8
63 2 2 4 29.711 59.422 1.8047 231.5 7.5 7.3 5.8
64 -2 2 0 30.111 60.222 1.78294 118.6 3.9 3.7 5.8
65 1 1 5 30.16 60.319 1.78033 46.1 1.5 1.4 5.8
66 -1 3 2 30.357 60.714 1.76984 186.5 6.1 5.8 5.8
67 0 1 5 30.504 61.009 1.76213 86.7 2.8 2.7 5.8
68 2 -1 3 30.556 61.112 1.75944 219.7 7.2 6.9 5.8
69 -2 2 1 30.604 61.208 1.75694 169.1 5.5 5.3 5.8
70 1 -2 3 30.677 61.354 1.75317 231.9 7.6 7.3 5.8
71 2 0 4 30.788 61.577 1.74744 34.0 1.1 1.1 5.8
72 -2 0 3 31.039 62.077 1.73475 273.8 8.9 8.6 5.8
73 1 2 5 31.085 62.169 1.73243 39.4 1.3 1.2 5.8
74 0 3 4 31.259 62.519 1.72372 67.5 2.2 2.1 5.8
75 1 -3 1 31.485 62.971 1.7126 341.6 11.1 10.7 5.9
76 3 1 1 31.681 63.363 1.7031 88.9 2.9 2.8 5.9
77 0 2 5 32.029 64.057 1.68656 57.8 1.9 1.8 5.9
78 -2 1 3 32.114 64.229 1.68255 385.6 12.6 12.0 5.9
79 -2 2 2 32.499 64.998 1.66478 187.3 6.1 5.8 5.9
80 -2 -1 3 32.576 65.153 1.66125 134.7 4.4 4.2 5.9
81 3 0 1 32.665 65.33 1.65724 95.5 3.1 3.0 5.9
82 -1 3 3 32.81 65.62 1.65073 132.6 4.3 4.1 5.9
83 1 4 1 33.008 66.017 1.64193 72.9 2.4 2.3 5.9
84 2 3 4 33.127 66.254 1.63672 165.1 5.4 5.1 5.9
85 3 2 2 33.322 66.644 1.62824 146.3 4.8 4.5 5.9
86 2 -2 2 33.376 66.751 1.62592 70.4 2.3 2.2 5.9
87 0 4 1 33.664 67.329 1.61359 266.7 8.7 8.3 5.9
88 1 4 3 34.021 68.042 1.59869 320.0 10.4 9.9 5.9
89 1 3 5 34.543 69.086 1.57746 115.7 3.8 3.6 5.9
90 3 2 3 34.719 69.439 1.57045 125.7 4.1 3.9 5.9
91 -3 -1 1 34.787 69.573 1.56779 264.5 8.6 8.2 5.9
92 0 4 0 34.839 69.678 1.56573 119.4 3.9 3.7 5.9
93 -1 1 5 35.003 70.007 1.55932 33.8 1.1 1.0 5.9
94 0 -1 5 35.234 70.468 1.55041 66.1 2.2 2.0 5.9
95 -1 0 5 35.474 70.947 1.5413 236.0 7.7 7.3 5.9
96 2 4 2 35.896 71.791 1.52557 63.8 2.1 2.0 5.9
97 3 0 3 35.948 71.896 1.52365 277.3 9.0 8.5 5.9
98 0 3 5 36.01 72.021 1.52137 104.1 3.4 3.2 5.9
99 -3 1 0 36.054 72.108 1.51978 392.9 12.8 12.1 5.9
100 2 0 5 36.236 72.472 1.51319 85.1 2.8 2.6 5.9
101 0 -3 3 36.282 72.564 1.51153 323.8 10.6 10.0 6.0
102 2 4 1 36.415 72.83 1.50677 98.1 3.2 3.0 6.0
103 -1 -2 4 36.564 73.128 1.50147 218.8 7.1 6.7 6.0
104 1 1 6 36.874 73.747 1.49064 217.6 7.1 6.7 6.0
105 -1 2 5 36.995 73.99 1.48644 118.4 3.9 3.6 6.0
106 2 3 5 37.079 74.158 1.48356 121.7 4.0 3.7 6.0
107 -3 -2 1 37.218 74.436 1.47881 33.3 1.1 1.0 6.0
108 3 3 1 37.302 74.604 1.47597 173.0 5.6 5.3 6.0
109 -1 -4 1 37.373 74.746 1.47358 68.3 2.2 2.1 6.0
110 3 2 4 37.406 74.812 1.47247 102.7 3.3 3.1 6.0
111 -2 -3 2 37.542 75.085 1.4679 159.8 5.2 4.9 6.0
112 -2 3 0 37.617 75.235 1.4654 113.0 3.7 3.5 6.0
113 -2 -1 4 38.406 76.811 1.43983 81.0 2.6 2.5 6.0
114 -1 4 2 38.799 77.598 1.4275 65.1 2.1 2.0 6.0
115 -2 3 2 38.911 77.823 1.42403 88.5 2.9 2.7 6.0
116 3 3 0 39.005 78.01 1.42116 306.5 10.0 9.3 6.0
117 -3 1 2 39.813 79.625 1.39698 55.3 1.8 1.7 6.0
118 2 2 6 39.953 79.906 1.39289 109.8 3.6 3.3 6.0
119 1 3 6 40.055 80.111 1.38994 34.5 1.1 1.0 6.0
120 1 4 5 40.237 80.474 1.38471 57.8 1.9 1.7 6.0
121 2 -1 5 40.762 81.524 1.36995 98.7 3.2 3.0 6.1
122 -1 3 5 41.32 82.641 1.35469 116.3 3.8 3.5 6.1
123 2 -3 2 41.471 82.942 1.35066 71.3 2.3 2.1 6.1
124 3 1 5 41.574 83.149 1.34791 61.8 2.0 1.9 6.1
125 2 4 5 42.119 84.237 1.33369 60.8 2.0 1.8 6.1
126 2 3 6 42.15 84.301 1.33287 47.6 1.6 1.4 6.1
127 1 -2 5 42.403 84.805 1.32643 61.0 2.0 1.8 6.1
128 3 4 2 42.692 85.383 1.31916 109.3 3.6 3.3 6.1
129 -1 0 6 42.906 85.812 1.31384 116.2 3.8 3.5 6.1
130 -2 1 5 43.083 86.166 1.3095 42.0 1.4 1.3 6.1
131 1 -1 6 43.233 86.466 1.30585 64.6 2.1 1.9 6.1
132 3 -2 2 43.587 87.174 1.29734 136.9 4.5 4.1 6.2
133 -1 4 4 43.622 87.243 1.29652 85.4 2.8 2.5 6.2
134 0 5 2 43.781 87.562 1.29275 62.9 2.1 1.9 6.2
135 3 0 5 44.192 88.384 1.28318 34.1 1.1 1.0 6.2
136 1 -4 2 44.416 88.832 1.27805 167.8 5.5 5.0 6.2
137 4 1 1 44.547 89.094 1.27508 58.9 1.9 1.7 6.2
138 4 1 2 44.683 89.366 1.27201 67.2 2.2 2.0 6.2
139 3 4 4 44.823 89.646 1.26888 86.9 2.8 2.6 6.2
140 2 5 3 44.956 89.912 1.26593 83.2 2.7 2.5 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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