Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
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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GRATIANITE
1
(Mn,Fe)Bi(2)S(4)
Monoclinic C 2/m Z = 4
C2/m
2 .2 .16
Ref.Str.:
Ciobanu C.L., Brugger J., Cook N.J., Mills S.J., Elliott P., Damian G.,
Damian F. (2014) Amer. Mineral., 99, 1163-1170
L: $Bi3.95 Sb0.036 Fe0.65 Mn1.102 Pb0.142 Cu0.085 Cd0.018 Ag0.002 S8
Se0.024 Te0.014$
R: Locality - Baita Bihor skarn deposit, Bihor County, Romania.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 12.677 alpha = 90.0
b = 3.914 beta = 115.31
c = 14.758 gamma = 90.0
Unit cell volume (cub. angs.) = 661.97
Molar volume ( cub.cm/mol.) = 99.68
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.22 0.0 0.3682 0.0 Bi = 0.99, Sb = 0.01
2 0.3533 0.0 0.1383 0.0 Bi = 0.99, Sb = 0.01
3 0.0 0.0 0.5 0.0 Fe = 0.65, Mn = 0.1 , Pb = 0.14, Cu = 0.1
4 0.0 0.0 0.0 0.0 Mn = 1.00
5 0.6537 0.0 0.0422 0.0 S = 1.0 , Se = 0.0 , Te = 0.0
6 0.0132 0.0 0.1733 0.0 S = 1.0 , Se = 0.0 , Te = 0.0
7 0.6044 0.0 0.4492 0.0 S = 1.0 , Se = 0.0 , Te = 0.0
8 0.831 0.0 0.32 0.0 S = 1.0 , Se = 0.0 , Te = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.22 0.0 0.3682
2 2 0.3533 0.0 0.1383
3 3 0.0 0.0 0.5
4 4 0.0 0.0 0.0
5 5 0.6537 0.0 0.0422
6 6 0.0132 0.0 0.1733
7 7 0.6044 0.0 0.4492
8 8 0.831 0.0 0.32
9 1 0.78 0.0 0.6318
10 2 0.6467 0.0 0.8617
11 5 0.3463 0.0 0.9578
12 6 0.9868 0.0 0.8267
13 7 0.3956 0.0 0.5508
14 8 0.169 0.0 0.68
15 1 0.72 0.5 0.3682
16 2 0.8533 0.5 0.1383
17 3 0.5 0.5 0.5
18 4 0.5 0.5 0.0
19 5 0.1537 0.5 0.0422
20 6 0.5132 0.5 0.1733
21 7 0.1044 0.5 0.4492
22 8 0.331 0.5 0.32
23 1 0.28 0.5 0.6318
24 2 0.1467 0.5 0.8617
25 5 0.8463 0.5 0.9578
26 6 0.4868 0.5 0.8267
27 7 0.8956 0.5 0.5508
28 8 0.669 0.5 0.68
X-ray density (g/cm cub.) = 6.13
MU (1/cm) = 1296.143 Mass attenuation coefficient (cm**2/g) = 211.325
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Bi ,Sb 3.972 6
2.9497 6
2.662 7
2.9841 7
2.9841 7
2.6779 8
2.6779 8
2 Bi ,Sb 3.972 7
2.627 5
3.029 5
3.029 5
2.7038 6
2.7038 6
3.4277 8
3.4277 8
3 Fe ,Mn ,Pb ,Cu 4.044 6
2.6039 8
2.6039 8
2.6442 7
2.6442 7
2.6442 7
2.6442 7
4 Mn 3.624 6
2.4906 6
2.4906 6
2.6413 5
2.6413 5
2.6413 5
2.6413 5
5 S ,Se ,Te 5.064 11
3.914 5
3.914 5
4.1199 6
3.7391 8
3.5478 5
3.7003 6
3.7003 6
3.734 5
3.734 5
3.5592 6
3.5592 6
6 S ,Se ,Te 5.064 13
4.1199 5
3.914 6
3.914 6
3.7812 8
4.9812 6
3.7003 5
3.7003 5
4.2096 7
4.2096 7
4.1581 8
4.1581 8
3.5592 5
3.5592 5
7 S ,Se ,Te 5.064 12
3.914 7
3.914 7
4.0707 8
3.5564 7
4.2096 6
4.2096 6
3.7185 8
3.7185 8
3.8695 7
3.8695 7
3.7037 8
3.7037 8
8 S ,Se ,Te 5.064 11
3.7391 5
3.7812 6
4.0707 7
3.914 8
3.914 8
4.1581 6
4.1581 6
3.7185 7
3.7185 7
3.7037 7
3.7037 7
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 3.31 6.62 0.037 596.98 2 21.9 131.2
2 0 0 2 6.631 13.262 0.075 147.03 2 60.7 247.0
3 2 0 -1 6.98 13.96 0.079 132.47 2 17.3 18.2
4 2 0 0 7.726 15.451 0.087 107.73 2 228.0 2555.5
5 2 0 -2 7.739 15.478 0.087 107.35 2 226.0 2501.5
6 2 0 1 9.64 19.28 0.109 68.4 2 261.3 2130.9
7 2 0 -3 9.661 19.322 0.109 68.09 2 252.6 1983.4
8 0 0 3 9.974 19.949 0.112 63.75 2 29.8 25.8
9 1 1 0 12.003 24.006 0.135 43.37 4 12.2 5.9
10 1 1 -1 12.005 24.01 0.135 43.35 4 178.1 1254.9
11 2 0 2 12.203 24.405 0.137 41.89 2 448.1 3839.1
12 2 0 -4 12.228 24.456 0.137 41.71 2 455.5 3949.4
13 1 1 1 12.908 25.816 0.145 37.22 4 446.1 6762.7
14 1 1 -2 12.914 25.828 0.145 37.18 4 3.0 0.3
15 0 0 4 13.353 26.705 0.15 34.65 2 425.2 2858.6
16 4 0 -2 14.067 28.133 0.158 31.02 2 308.0 1342.9
17 4 0 -1 14.459 28.918 0.162 29.26 2 237.4 752.7
18 4 0 -3 14.474 28.947 0.162 29.19 2 213.1 604.8
19 1 1 2 14.562 29.125 0.163 28.81 4 33.3 29.1
20 1 1 -3 14.571 29.143 0.163 28.78 4 372.9 3652.5
21 2 0 3 15.113 30.227 0.169 26.61 2 255.7 794.2
22 2 0 -5 15.141 30.283 0.17 26.51 2 196.8 468.6
23 4 0 0 15.596 31.192 0.175 24.87 2 3.5 0.1
24 4 0 -4 15.623 31.247 0.175 24.78 2 26.6 8.0
25 3 1 -1 15.65 31.3 0.175 24.69 4 218.0 1071.3
26 3 1 -2 15.655 31.31 0.175 24.67 4 476.0 5102.7
27 3 1 0 16.365 32.731 0.183 22.42 4 260.2 1386.0
28 3 1 -3 16.38 32.76 0.183 22.37 4 545.2 6070.2
29 1 1 3 16.765 33.531 0.187 21.27 4 84.1 137.4
30 1 1 -4 16.776 33.553 0.187 21.24 4 71.3 98.6
31 0 0 5 16.779 33.558 0.187 21.24 2 39.3 15.0
32 4 0 1 17.346 34.692 0.194 19.75 2 277.0 691.9
33 4 0 -5 17.383 34.766 0.194 19.66 2 187.3 314.9
34 3 1 1 17.724 35.448 0.198 18.85 4 397.2 2714.3
35 3 1 -4 17.747 35.493 0.198 18.79 4 28.4 13.8
36 2 0 4 18.238 36.477 0.203 17.7 2 328.4 871.3
37 2 0 -6 18.268 36.536 0.203 17.64 2 345.7 962.1
38 1 1 4 19.357 38.713 0.215 15.52 4 214.8 653.6
39 1 1 -5 19.369 38.738 0.215 15.5 4 371.1 1949.0
40 4 0 2 19.567 39.134 0.217 15.16 2 221.5 339.3
41 3 1 2 19.61 39.219 0.218 15.08 4 219.3 662.2
42 4 0 -6 19.611 39.223 0.218 15.08 2 284.1 555.3
43 3 1 -5 19.639 39.278 0.218 15.03 4 64.9 57.7
44 0 0 6 20.268 40.537 0.225 14.01 2 335.2 718.7
45 5 1 -2 21.289 42.579 0.236 12.56 4 330.5 1252.1
46 5 1 -3 21.296 42.592 0.236 12.55 4 66.9 51.3
47 6 0 -3 21.381 42.763 0.237 12.43 2 23.5 3.1
48 2 0 5 21.522 43.045 0.238 12.25 2 314.3 552.6
49 2 0 -7 21.553 43.107 0.238 12.21 2 189.6 200.3
50 6 0 -2 21.653 43.307 0.24 12.09 2 6.6 0.2
51 6 0 -4 21.669 43.338 0.24 12.07 2 23.4 3.0
52 5 1 -1 21.842 43.683 0.241 11.85 4 190.2 391.6
53 5 1 -4 21.861 43.722 0.242 11.83 4 8.5 0.8
54 3 1 3 21.911 43.822 0.242 11.77 4 256.2 705.0
55 3 1 -6 21.945 43.891 0.243 11.73 4 97.0 100.7
56 4 0 3 22.146 44.292 0.245 11.49 2 301.5 476.6
57 4 0 -7 22.196 44.392 0.245 11.43 2 290.1 439.2
58 1 1 5 22.234 44.467 0.246 11.39 4 494.5 2542.2
59 1 1 -6 22.248 44.495 0.246 11.37 4 162.6 274.6
60 6 0 -1 22.469 44.938 0.248 11.12 2 525.5 1401.6
61 6 0 -5 22.499 44.998 0.248 11.09 2 539.4 1472.6
62 5 1 0 22.92 45.841 0.253 10.63 4 400.5 1556.8
63 5 1 -5 22.951 45.902 0.253 10.6 4 208.4 420.1
64 0 2 0 23.179 46.358 0.255 10.37 2 730.8 2526.7
65 0 2 1 23.442 46.883 0.258 10.1 4 19.2 3.4
66 6 0 0 23.784 47.567 0.262 9.78 2 236.7 250.0
67 6 0 -6 23.827 47.653 0.262 9.74 2 298.3 395.6
68 0 0 7 23.838 47.676 0.262 9.73 2 34.8 5.4
69 0 2 2 24.217 48.434 0.266 9.39 4 37.7 12.1
70 2 2 -1 24.326 48.653 0.267 9.29 4 15.2 2.0
71 5 1 1 24.472 48.943 0.269 9.16 4 142.0 168.7
72 5 1 -6 24.513 49.025 0.269 9.13 4 547.9 2502.1
73 3 1 4 24.543 49.087 0.27 9.1 4 56.0 26.1
74 2 2 0 24.578 49.155 0.27 9.08 4 192.3 306.4
75 3 1 -7 24.582 49.164 0.27 9.07 4 370.7 1137.8
76 2 2 -2 24.582 49.165 0.27 9.07 4 190.7 301.0
77 2 0 6 24.947 49.893 0.274 8.77 2 295.2 348.8
78 2 0 -8 24.979 49.958 0.274 8.75 2 334.3 446.2
79 4 0 4 25.008 50.015 0.274 8.72 2 151.6 91.5
80 4 0 -8 25.063 50.126 0.275 8.68 2 206.9 169.6
81 2 2 1 25.324 50.649 0.278 8.48 4 210.1 341.4
82 2 2 -3 25.333 50.667 0.278 8.47 4 204.6 323.7
83 1 1 6 25.339 50.678 0.278 8.47 4 19.5 2.9
84 1 1 -7 25.354 50.708 0.278 8.46 4 422.5 1377.6
85 0 2 3 25.469 50.939 0.279 8.37 4 25.9 5.1
86 6 0 1 25.54 51.08 0.28 8.32 2 55.1 11.5
87 6 0 -7 25.594 51.188 0.28 8.28 2 70.3 18.6
88 5 1 2 26.435 52.87 0.289 7.69 4 409.2 1175.1
89 5 1 -7 26.485 52.97 0.289 7.66 4 51.4 18.4
90 2 2 2 26.536 53.073 0.29 7.62 4 371.3 959.3
91 2 2 -4 26.55 53.099 0.29 7.61 4 380.0 1003.6
92 0 2 4 27.152 54.304 0.296 7.23 4 360.4 857.8
93 3 1 5 27.45 54.9 0.299 7.06 4 124.3 99.5
94 3 1 -8 27.492 54.984 0.3 7.03 4 236.6 359.4
95 0 0 8 27.509 55.018 0.3 7.02 2 355.4 404.8
96 4 2 -2 27.555 55.11 0.3 7.0 4 265.9 451.5
97 6 0 2 27.68 55.36 0.302 6.92 2 46.9 7.0
98 6 0 -8 27.744 55.488 0.302 6.89 2 98.4 30.5
99 4 2 -1 27.783 55.565 0.303 6.87 4 208.4 272.3
100 4 2 -3 27.791 55.582 0.303 6.86 4 186.2 217.1
101 7 1 -3 28.001 56.002 0.305 6.74 4 28.2 4.9
102 7 1 -4 28.009 56.017 0.305 6.74 4 348.5 747.2
103 4 0 5 28.109 56.218 0.306 6.69 2 190.2 110.4
104 4 0 -9 28.168 56.337 0.306 6.65 2 206.2 129.1
105 2 2 3 28.172 56.345 0.306 6.65 4 200.6 244.2
106 2 2 -5 28.189 56.379 0.307 6.64 4 150.8 138.0
107 7 1 -2 28.452 56.904 0.309 6.5 4 183.1 199.2
108 4 2 0 28.468 56.935 0.309 6.5 4 3.0 0.1
109 7 1 -5 28.474 56.948 0.309 6.49 4 14.0 1.2
110 4 2 -4 28.484 56.969 0.31 6.49 4 21.6 2.8
111 2 0 7 28.513 57.025 0.31 6.47 2 89.0 23.4
112 2 0 -9 28.546 57.092 0.31 6.46 2 50.9 7.6
113 1 1 7 28.646 57.291 0.311 6.41 4 29.8 5.2
114 1 1 -8 28.661 57.323 0.311 6.4 4 34.4 6.9
115 5 1 3 28.757 57.513 0.312 6.35 4 85.5 42.3
116 5 1 -8 28.814 57.628 0.313 6.32 4 33.3 6.4
117 8 0 -4 29.084 58.169 0.316 6.19 2 1.5 0.0
118 0 2 5 29.217 58.434 0.317 6.13 4 32.4 5.9
119 8 0 -3 29.3 58.601 0.318 6.09 2 382.4 406.2
120 8 0 -5 29.317 58.634 0.318 6.08 2 374.5 389.3
121 7 1 -1 29.348 58.695 0.318 6.07 4 55.0 16.8
122 7 1 -6 29.384 58.767 0.318 6.05 4 163.9 148.3
123 4 2 1 29.589 59.178 0.321 5.95 4 235.7 302.0
124 4 2 -5 29.614 59.227 0.321 5.94 4 159.6 138.2
125 8 0 -2 29.959 59.918 0.324 5.79 2 174.8 80.8
126 8 0 -6 29.991 59.983 0.324 5.78 2 170.9 77.0
127 6 0 3 30.156 60.312 0.326 5.71 2 351.8 322.3
128 2 2 4 30.19 60.38 0.326 5.69 4 274.8 392.4
129 2 2 -6 30.21 60.42 0.327 5.68 4 289.3 434.3
130 6 0 -9 30.229 60.458 0.327 5.68 2 291.1 219.5
131 3 1 6 30.6 61.2 0.33 5.52 4 363.7 667.0
132 3 1 -9 30.645 61.29 0.331 5.51 4 141.0 99.9
133 7 1 0 30.664 61.328 0.331 5.5 4 343.0 590.5
134 7 1 -7 30.713 61.426 0.332 5.48 4 0.6 0.0
135 8 0 -1 31.043 62.085 0.335 5.35 2 264.8 171.2
136 8 0 -7 31.091 62.181 0.335 5.33 2 233.0 132.1
137 4 2 2 31.118 62.236 0.335 5.32 4 193.9 182.6
138 4 2 -6 31.15 62.3 0.336 5.31 4 247.7 297.3
139 0 0 9 31.307 62.614 0.337 5.25 2 89.9 19.4
140 5 1 4 31.395 62.79 0.338 5.22 4 267.8 341.8
141 4 0 6 31.43 62.861 0.338 5.21 2 347.3 286.6
142 5 1 -9 31.459 62.918 0.339 5.2 4 158.5 119.2
143 4 0 -10 31.494 62.987 0.339 5.18 2 409.2 396.2
144 0 2 6 31.624 63.247 0.34 5.14 4 282.6 374.6
145 1 1 8 32.148 64.296 0.345 4.96 4 40.8 7.5
146 1 1 -9 32.164 64.329 0.346 4.95 4 296.6 397.6
147 2 0 8 32.235 64.469 0.346 4.93 2 45.4 4.6
148 2 0 -10 32.27 64.54 0.347 4.92 2 41.9 3.9
149 7 1 1 32.371 64.743 0.348 4.88 4 18.5 1.5
150 7 1 -8 32.433 64.866 0.348 4.86 4 286.6 364.6
151 6 2 -3 32.446 64.892 0.348 4.86 4 21.2 2.0
152 8 0 0 32.528 65.056 0.349 4.83 2 211.1 98.3
153 2 2 5 32.552 65.104 0.349 4.82 4 271.7 325.0
154 2 2 -7 32.575 65.15 0.349 4.82 4 162.0 115.4
155 8 0 -8 32.59 65.18 0.35 4.81 2 165.6 60.2
156 6 2 -2 32.651 65.301 0.35 4.79 4 9.2 0.4
157 6 2 -4 32.662 65.325 0.35 4.79 4 23.5 2.4
158 6 0 4 32.936 65.872 0.353 4.7 2 25.2 1.4
159 6 0 -10 33.017 66.034 0.354 4.68 2 112.5 27.0
160 4 2 3 33.025 66.049 0.354 4.68 4 263.9 297.3
161 4 2 -7 33.063 66.126 0.354 4.67 4 254.6 276.0
162 6 2 -1 33.273 66.545 0.356 4.6 4 456.1 874.0
163 6 2 -5 33.296 66.591 0.356 4.6 4 469.2 923.6
164 3 1 7 33.982 67.965 0.363 4.4 4 240.3 232.1
165 3 1 -10 34.031 68.062 0.363 4.39 4 112.4 50.6
166 6 2 0 34.3 68.6 0.366 4.32 4 201.7 160.4
167 5 1 5 34.325 68.649 0.366 4.31 4 25.0 2.5
168 6 2 -6 34.334 68.668 0.366 4.31 4 255.6 257.0
169 0 2 7 34.343 68.686 0.366 4.31 4 29.5 3.4
170 8 0 1 34.389 68.778 0.367 4.3 2 354.4 246.3
171 5 1 -10 34.396 68.791 0.367 4.29 4 272.3 290.6
172 7 1 2 34.443 68.886 0.367 4.28 4 29.5 3.4
173 8 0 -9 34.465 68.93 0.367 4.28 2 394.6 304.0
174 7 1 -9 34.516 69.031 0.368 4.26 4 69.9 19.0
175 4 0 7 34.972 69.944 0.372 4.15 2 406.0 312.4
176 4 0 -11 35.039 70.079 0.373 4.14 2 269.2 136.7
177 2 2 6 35.233 70.466 0.374 4.09 4 263.4 259.0
178 2 2 -8 35.259 70.518 0.375 4.08 4 298.2 331.6
179 0 0 10 35.265 70.531 0.375 4.08 2 233.2 101.3
180 4 2 4 35.283 70.565 0.375 4.08 4 130.2 63.1
181 4 2 -8 35.327 70.655 0.375 4.07 4 178.7 118.6
182 9 1 -4 35.581 71.162 0.378 4.01 4 337.0 415.7
183 9 1 -5 35.589 71.178 0.378 4.01 4 66.3 16.1
184 6 2 1 35.717 71.434 0.379 3.98 4 49.9 9.0
185 6 2 -7 35.762 71.523 0.379 3.97 4 62.3 14.1
186 1 1 9 35.857 71.714 0.38 3.95 4 410.1 606.4
187 1 1 -10 35.875 71.75 0.38 3.95 4 67.1 16.2
188 9 1 -3 35.975 71.95 0.381 3.92 4 122.1 53.4
189 9 1 -6 36.0 72.0 0.382 3.92 4 56.1 11.2
190 6 0 5 36.002 72.003 0.382 3.92 2 224.0 89.7
191 6 0 -11 36.09 72.181 0.382 3.9 2 269.9 129.6
192 2 0 9 36.139 72.279 0.383 3.89 2 114.5 23.3
193 2 0 -11 36.176 72.353 0.383 3.88 2 28.5 1.4
194 1 3 0 36.457 72.914 0.386 3.83 4 17.7 1.1
195 1 3 -1 36.458 72.916 0.386 3.82 4 132.9 61.7
196 8 0 2 36.604 73.209 0.387 3.8 2 34.5 2.1
197 8 0 -10 36.693 73.385 0.388 3.78 2 9.8 0.2
198 9 1 -2 36.767 73.534 0.389 3.76 4 240.0 197.9
199 9 1 -7 36.808 73.616 0.389 3.76 4 139.0 66.2
200 1 3 1 36.855 73.709 0.389 3.75 4 337.6 390.0
201 7 1 3 36.857 73.714 0.389 3.75 4 41.4 5.9
202 1 3 -2 36.857 73.715 0.389 3.75 4 3.0 0.0
203 7 1 -10 36.94 73.881 0.39 3.73 4 335.1 382.4
204 0 2 8 37.362 74.724 0.394 3.65 4 313.0 326.7
205 10 0 -5 37.418 74.835 0.394 3.64 2 47.5 3.8
206 6 2 2 37.507 75.014 0.395 3.63 4 38.8 5.0
207 5 1 6 37.537 75.075 0.395 3.62 4 162.4 87.2
208 6 2 -8 37.562 75.124 0.396 3.62 4 84.4 23.5
209 3 1 8 37.605 75.211 0.396 3.61 4 31.1 3.2
210 10 0 -4 37.606 75.213 0.396 3.61 2 215.4 76.4
211 5 1 -11 37.615 75.23 0.396 3.61 4 223.4 164.4
212 10 0 -6 37.625 75.249 0.396 3.61 2 182.4 54.7
213 1 3 2 37.647 75.293 0.396 3.6 4 29.1 2.8
214 1 3 -3 37.651 75.302 0.397 3.6 4 283.0 263.4
215 3 1 -11 37.657 75.315 0.397 3.6 4 320.7 338.2
216 4 2 5 37.874 75.748 0.399 3.56 4 168.6 92.5
217 4 2 -9 37.925 75.85 0.399 3.56 4 183.1 108.9
218 9 1 -1 37.947 75.893 0.399 3.55 4 129.9 54.7
219 9 1 -8 38.004 76.008 0.4 3.54 4 453.3 664.7
220 10 0 -3 38.188 76.377 0.401 3.51 2 219.1 77.0
221 3 3 -1 38.211 76.422 0.402 3.51 4 158.0 80.0
222 3 3 -2 38.214 76.427 0.402 3.51 4 343.7 378.5
223 2 2 7 38.221 76.442 0.402 3.51 4 79.1 20.0
224 10 0 -7 38.225 76.449 0.402 3.51 2 254.2 103.4
225 2 2 -9 38.25 76.5 0.402 3.5 4 45.7 6.7
226 3 3 0 38.601 77.201 0.405 3.45 4 185.0 107.8
227 3 3 -3 38.609 77.217 0.405 3.45 4 404.6 515.3
228 8 2 -4 38.717 77.433 0.406 3.43 4 1.7 0.0
229 4 0 8 38.751 77.503 0.406 3.43 2 13.3 0.3
230 4 0 -12 38.824 77.647 0.407 3.42 2 70.3 7.7
231 1 3 3 38.824 77.649 0.407 3.42 4 65.9 13.5
232 1 3 -4 38.831 77.662 0.407 3.41 4 53.5 8.9
233 8 2 -3 38.905 77.81 0.408 3.4 4 341.3 361.8
234 8 2 -5 38.919 77.839 0.408 3.4 4 333.9 346.1
235 10 0 -2 39.158 78.316 0.41 3.37 2 161.1 39.9
236 8 0 3 39.16 78.319 0.41 3.37 2 75.2 8.7
237 10 0 -8 39.212 78.424 0.41 3.36 2 145.0 32.2
238 8 0 -11 39.26 78.521 0.411 3.35 2 67.3 6.9
239 6 0 6 39.354 78.708 0.412 3.34 2 106.5 17.3
240 3 3 1 39.379 78.758 0.412 3.34 4 298.2 270.9
241 3 3 -4 39.392 78.785 0.412 3.33 4 31.1 3.0
242 0 0 11 39.427 78.855 0.412 3.33 2 26.7 1.1
243 6 0 -12 39.451 78.902 0.412 3.33 2 57.6 5.0
244 8 2 -2 39.483 78.966 0.413 3.32 4 153.4 71.3
245 9 1 0 39.504 79.008 0.413 3.32 4 328.8 327.6
246 8 2 -6 39.512 79.023 0.413 3.32 4 149.9 68.0
247 9 1 -9 39.577 79.154 0.414 3.31 4 45.4 6.2
248 7 1 4 39.602 79.204 0.414 3.31 4 520.0 816.2
249 6 2 3 39.657 79.314 0.414 3.3 4 314.6 298.1
250 7 1 -11 39.696 79.392 0.415 3.29 4 0.3 0.0
251 6 2 -9 39.722 79.443 0.415 3.29 4 260.0 203.0
252 1 1 10 39.802 79.604 0.416 3.28 4 292.7 256.5
253 1 1 -11 39.821 79.642 0.416 3.28 4 190.2 108.3
254 2 0 10 40.268 80.535 0.42 3.22 2 377.7 209.8
255 2 0 -12 40.307 80.614 0.42 3.22 2 512.8 386.1
256 1 3 4 40.379 80.759 0.421 3.21 4 158.9 73.9
257 1 3 -5 40.387 80.775 0.421 3.21 4 285.4 238.5
258 8 2 -1 40.446 80.891 0.421 3.2 4 237.5 164.7
259 8 2 -7 40.488 80.977 0.421 3.2 4 208.7 127.1
260 10 0 -1 40.508 81.016 0.422 3.19 2 65.5 6.2
261 3 3 2 40.54 81.081 0.422 3.19 4 177.4 91.6
262 3 3 -5 40.559 81.118 0.422 3.19 4 51.5 7.7
263 10 0 -9 40.58 81.159 0.422 3.19 2 81.6 9.7
264 0 2 9 40.683 81.366 0.423 3.17 4 80.8 18.9
265 4 2 6 40.794 81.587 0.424 3.16 4 309.2 275.8
266 4 2 -10 40.85 81.701 0.425 3.15 4 364.7 382.9
267 5 1 7 41.043 82.085 0.426 3.13 4 161.6 74.7
268 5 1 -12 41.127 82.254 0.427 3.12 4 130.8 48.8
269 9 1 1 41.431 82.861 0.43 3.09 4 150.5 63.9
270 3 1 9 41.496 82.991 0.43 3.09 4 68.9 13.4
271 9 1 -10 41.518 83.037 0.43 3.08 4 26.6 2.0
272 2 2 8 41.521 83.042 0.43 3.08 4 43.7 5.4
273 3 1 -12 41.552 83.103 0.431 3.08 4 134.7 51.0
274 2 2 -10 41.553 83.106 0.431 3.08 4 40.6 4.6
275 5 3 -2 41.65 83.301 0.431 3.07 4 264.4 196.0
276 5 3 -3 41.655 83.31 0.431 3.07 4 52.3 7.7
277 8 2 0 41.788 83.576 0.433 3.06 4 187.4 98.0
278 8 2 -8 41.845 83.689 0.433 3.05 4 146.7 60.0
279 5 3 -1 42.03 84.061 0.435 3.04 4 150.3 62.6
280 5 3 -4 42.044 84.087 0.435 3.03 4 0.7 0.0
281 8 0 4 42.053 84.105 0.435 3.03 2 70.3 6.8
282 3 3 3 42.079 84.157 0.435 3.03 4 200.8 111.6
283 3 3 -6 42.103 84.205 0.435 3.03 4 82.9 19.0
284 6 2 4 42.161 84.322 0.436 3.02 4 20.0 1.1
285 8 0 -12 42.166 84.332 0.436 3.02 2 57.3 4.5
286 10 0 0 42.232 84.465 0.436 3.02 2 61.7 5.2
287 6 2 -10 42.235 84.471 0.436 3.02 4 104.1 29.9
288 1 3 5 42.304 84.609 0.437 3.01 4 386.8 411.2
289 1 3 -6 42.314 84.628 0.437 3.01 4 119.7 39.4
290 10 0 -10 42.321 84.642 0.437 3.01 2 27.3 1.0
291 7 1 5 42.681 85.362 0.44 2.98 4 75.4 15.5
292 7 1 -12 42.786 85.572 0.441 2.97 4 380.4 392.5
293 5 3 0 42.793 85.586 0.441 2.97 4 307.8 256.9
294 4 0 9 42.806 85.612 0.441 2.97 2 64.8 5.7
295 5 3 -5 42.815 85.63 0.441 2.97 4 163.5 72.4
296 4 0 -13 42.884 85.768 0.442 2.96 2 31.9 1.4
297 6 0 7 43.012 86.025 0.443 2.95 2 311.9 131.1
298 6 0 -13 43.118 86.237 0.444 2.95 2 268.0 96.5
299 8 2 1 43.506 87.012 0.447 2.92 4 320.3 273.2
300 8 2 -9 43.576 87.153 0.447 2.91 4 356.8 338.5
301 9 1 2 43.723 87.447 0.449 2.9 4 158.5 66.6
302 9 1 -11 43.827 87.653 0.449 2.9 4 35.8 3.4
303 0 0 12 43.855 87.71 0.45 2.89 2 222.0 65.1
304 5 3 1 43.937 87.873 0.45 2.89 4 112.4 33.3
305 5 3 -6 43.967 87.935 0.451 2.89 4 429.4 485.8
306 3 3 4 43.991 87.982 0.451 2.88 4 38.9 4.0
307 3 3 -7 44.02 88.04 0.451 2.88 4 294.7 228.6
308 1 1 11 44.031 88.063 0.451 2.88 4 99.8 26.2
309 1 1 -12 44.052 88.103 0.451 2.88 4 137.8 49.9
310 4 2 7 44.052 88.104 0.451 2.88 4 367.9 356.1
311 4 2 -11 44.115 88.23 0.452 2.88 4 243.7 156.0
312 11 1 -5 44.21 88.42 0.453 2.87 4 143.8 54.2
313 11 1 -6 44.22 88.44 0.453 2.87 4 369.7 358.2
314 0 2 10 44.328 88.656 0.454 2.86 4 214.1 119.9
315 10 0 1 44.329 88.658 0.454 2.86 2 364.0 173.3
316 10 0 -11 44.435 88.869 0.454 2.86 2 353.7 163.2
317 11 1 -4 44.583 89.165 0.456 2.85 4 180.8 85.1
318 1 3 6 44.599 89.199 0.456 2.85 4 9.6 0.2
319 1 3 -7 44.611 89.222 0.456 2.85 4 337.4 296.0
320 11 1 -7 44.612 89.223 0.456 2.85 4 303.9 240.1
321 2 0 11 44.68 89.361 0.456 2.84 2 108.9 15.4
322 2 0 -13 44.723 89.445 0.457 2.84 2 7.0 0.1
323 5 1 8 44.871 89.741 0.458 2.83 4 282.9 207.1
324 5 1 -13 44.963 89.926 0.459 2.83 4 150.4 58.4
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 3.31 6.62 13.34135 131.2 1.7 1.7 5.5
2 0 0 2 6.631 13.262 6.67068 247.0 3.2 3.2 5.6
3 2 0 0 7.726 15.451 5.73005 5057.0 64.9 65.3 5.6
4 2 0 1 9.64 19.28 4.59997 4114.2 52.8 53.0 5.6
5 1 1 -1 12.005 24.01 3.70328 1260.9 16.2 16.2 5.6
6 2 0 -4 12.228 24.456 3.63673 7788.5 100.0 100.0 5.6
7 1 1 1 12.908 25.816 3.44825 6763.0 86.8 86.7 5.6
8 0 0 4 13.353 26.705 3.33534 2858.6 36.7 36.6 5.6
9 4 0 -2 14.067 28.133 3.16924 1342.9 17.2 17.2 5.6
10 4 0 -1 14.459 28.918 3.08496 1357.5 17.4 17.4 5.6
11 1 1 -3 14.571 29.143 3.0617 3681.6 47.3 47.1 5.6
12 2 0 3 15.113 30.227 2.9543 1262.8 16.2 16.1 5.6
13 3 1 -2 15.655 31.31 2.85454 6182.0 79.4 78.9 5.6
14 3 1 -3 16.38 32.76 2.73141 7456.2 95.7 95.1 5.6
15 1 1 3 16.765 33.531 2.6704 251.0 3.2 3.2 5.7
16 4 0 1 17.346 34.692 2.58359 691.9 8.9 8.8 5.7
17 4 0 -5 17.383 34.766 2.57824 314.9 4.0 4.0 5.7
18 3 1 1 17.724 35.448 2.53023 2728.2 35.0 34.7 5.7
19 2 0 4 18.238 36.477 2.46118 871.3 11.2 11.1 5.7
20 2 0 -6 18.268 36.536 2.45733 962.1 12.4 12.2 5.7
21 1 1 -5 19.369 38.738 2.32254 2602.6 33.4 33.0 5.7
22 4 0 2 19.567 39.134 2.29999 339.3 4.4 4.3 5.7
23 3 1 2 19.61 39.219 2.29518 1217.5 15.6 15.4 5.7
24 0 0 6 20.268 40.537 2.22356 718.7 9.2 9.1 5.7
25 5 1 -2 21.289 42.579 2.12152 1303.4 16.7 16.5 5.7
26 2 0 5 21.522 43.045 2.09964 552.6 7.1 7.0 5.7
27 2 0 -7 21.553 43.107 2.09676 200.3 2.6 2.5 5.7
28 5 1 -1 21.842 43.683 2.0704 392.3 5.0 5.0 5.7
29 3 1 3 21.911 43.822 2.06416 705.0 9.1 8.9 5.7
30 3 1 -6 21.945 43.891 2.06109 100.7 1.3 1.3 5.7
31 4 0 3 22.146 44.292 2.04338 476.6 6.1 6.0 5.7
32 4 0 -7 22.196 44.392 2.03897 439.2 5.6 5.5 5.7
33 1 1 5 22.234 44.467 2.0357 2816.7 36.2 35.5 5.7
34 6 0 -1 22.469 44.938 2.01548 1401.6 18.0 17.7 5.7
35 6 0 -5 22.499 44.998 2.01294 1472.6 18.9 18.6 5.7
36 5 1 0 22.92 45.841 1.97785 1556.8 20.0 19.6 5.7
37 5 1 -5 22.951 45.902 1.97535 420.1 5.4 5.3 5.7
38 0 2 0 23.179 46.358 1.957 2526.7 32.4 31.8 5.7
39 6 0 0 23.784 47.567 1.91002 250.0 3.2 3.1 5.7
40 6 0 -6 23.827 47.653 1.90678 401.0 5.1 5.0 5.7
41 5 1 1 24.472 48.943 1.85949 168.7 2.2 2.1 5.7
42 5 1 -6 24.513 49.025 1.85658 2502.1 32.1 31.4 5.7
43 3 1 -7 24.582 49.164 1.85166 1745.2 22.4 21.9 5.7
44 2 0 6 24.947 49.893 1.82629 348.8 4.5 4.4 5.7
45 2 0 -8 24.979 49.958 1.82408 446.2 5.7 5.6 5.7
46 4 0 4 25.008 50.015 1.82211 91.5 1.2 1.1 5.7
47 4 0 -8 25.063 50.126 1.81836 169.6 2.2 2.1 5.7
48 2 2 1 25.324 50.649 1.8008 668.0 8.6 8.4 5.8
49 1 1 -7 25.354 50.708 1.79885 1377.6 17.7 17.2 5.8
50 5 1 2 26.435 52.87 1.73025 1175.1 15.1 14.7 5.8
51 2 2 -4 26.55 53.099 1.72333 1962.9 25.2 24.5 5.8
52 0 2 4 27.152 54.304 1.6879 857.8 11.0 10.7 5.8
53 3 1 5 27.45 54.9 1.67098 99.5 1.3 1.2 5.8
54 0 0 8 27.509 55.018 1.66767 764.2 9.8 9.5 5.8
55 4 2 -2 27.555 55.11 1.66512 451.5 5.8 5.6 5.8
56 4 2 -1 27.783 55.565 1.65254 489.4 6.3 6.1 5.8
57 7 1 -4 28.009 56.017 1.64028 752.1 9.7 9.3 5.8
58 4 0 5 28.109 56.218 1.63489 110.4 1.4 1.4 5.8
59 2 2 -5 28.189 56.379 1.63061 511.3 6.6 6.4 5.8
60 7 1 -2 28.452 56.904 1.6168 200.4 2.6 2.5 5.8
61 8 0 -3 29.3 58.601 1.57396 795.5 10.2 9.9 5.8
62 7 1 -6 29.384 58.767 1.5699 148.3 1.9 1.8 5.8
63 4 2 1 29.589 59.178 1.55999 440.2 5.7 5.4 5.8
64 8 0 -2 29.959 59.918 1.54248 80.8 1.0 1.0 5.8
65 6 0 3 30.156 60.312 1.53332 322.3 4.1 4.0 5.8
66 2 2 -6 30.21 60.42 1.53085 1046.2 13.4 12.9 5.8
67 3 1 6 30.6 61.2 1.5132 667.0 8.6 8.2 5.8
68 7 1 0 30.664 61.328 1.51036 690.4 8.9 8.5 5.8
69 8 0 -1 31.043 62.085 1.49373 171.2 2.2 2.1 5.8
70 4 2 2 31.118 62.236 1.49047 314.7 4.0 3.9 5.8
71 4 2 -6 31.15 62.3 1.4891 297.3 3.8 3.7 5.8
72 5 1 4 31.395 62.79 1.47865 341.8 4.4 4.2 5.9
73 4 0 6 31.43 62.861 1.47715 405.8 5.2 5.0 5.9
74 4 0 -10 31.494 62.987 1.47449 396.2 5.1 4.9 5.9
75 0 2 6 31.624 63.247 1.46906 374.6 4.8 4.6 5.9
76 1 1 -9 32.164 64.329 1.44694 405.1 5.2 5.0 5.9
77 7 1 -8 32.433 64.866 1.43626 366.6 4.7 4.5 5.9
78 2 2 5 32.552 65.104 1.43158 598.9 7.7 7.3 5.9
79 4 2 3 33.025 66.049 1.41336 324.4 4.2 4.0 5.9
80 4 2 -7 33.063 66.126 1.4119 276.0 3.5 3.4 5.9
81 6 2 -5 33.296 66.591 1.40317 1797.6 23.1 22.0 5.9
82 3 1 7 33.982 67.965 1.37812 232.1 3.0 2.8 5.9
83 6 2 0 34.3 68.6 1.36689 162.9 2.1 2.0 5.9
84 6 2 -6 34.334 68.668 1.36571 260.5 3.3 3.2 5.9
85 5 1 -10 34.396 68.791 1.36356 536.9 6.9 6.5 5.9
86 8 0 -9 34.465 68.93 1.36116 307.4 3.9 3.7 5.9
87 4 0 7 34.972 69.944 1.34388 312.4 4.0 3.8 5.9
88 4 0 -11 35.039 70.079 1.34162 136.7 1.8 1.7 5.9
89 2 2 -8 35.259 70.518 1.33434 754.9 9.7 9.2 5.9
90 4 2 -8 35.327 70.655 1.33209 118.6 1.5 1.4 5.9
91 9 1 -4 35.581 71.162 1.32385 431.7 5.5 5.2 5.9
92 1 1 9 35.857 71.714 1.31499 622.7 8.0 7.5 5.9
93 6 0 5 36.002 72.003 1.31043 154.4 2.0 1.9 5.9
94 6 0 -11 36.09 72.181 1.30764 129.6 1.7 1.6 5.9
95 9 1 -2 36.767 73.534 1.28689 197.9 2.5 2.4 6.0
96 1 3 1 36.855 73.709 1.28425 395.9 5.1 4.8 6.0
97 7 1 -10 36.94 73.881 1.2817 382.4 4.9 4.6 6.0
98 0 2 8 37.362 74.724 1.26931 326.7 4.2 3.9 6.0
99 5 1 6 37.537 75.075 1.26425 110.7 1.4 1.3 6.0
100 10 0 -6 37.625 75.249 1.26175 298.8 3.8 3.6 6.0
101 3 1 -11 37.657 75.315 1.26082 604.4 7.8 7.3 6.0
102 4 2 5 37.874 75.748 1.25468 92.5 1.2 1.1 6.0
103 4 2 -9 37.925 75.85 1.25325 163.6 2.1 2.0 6.0
104 9 1 -8 38.004 76.008 1.25103 664.7 8.5 8.0 6.0
105 3 3 -2 38.214 76.427 1.24521 665.5 8.5 8.0 6.0
106 3 3 -3 38.609 77.217 1.23443 623.1 8.0 7.5 6.0
107 8 2 -3 38.905 77.81 1.2265 707.9 9.1 8.5 6.0
108 3 3 1 39.379 78.758 1.2141 291.1 3.7 3.5 6.0
109 9 1 0 39.504 79.008 1.21088 466.9 6.0 5.6 6.0
110 7 1 4 39.602 79.204 1.20838 822.4 10.6 9.8 6.0
111 6 2 3 39.657 79.314 1.20697 298.1 3.8 3.6 6.0
112 6 2 -9 39.722 79.443 1.20534 203.0 2.6 2.4 6.0
113 1 1 10 39.802 79.604 1.2033 364.8 4.7 4.4 6.0
114 2 0 10 40.268 80.535 1.19172 209.8 2.7 2.5 6.1
115 2 0 -12 40.307 80.614 1.19076 386.1 5.0 4.6 6.1
116 1 3 -5 40.387 80.775 1.18879 312.4 4.0 3.7 6.1
117 8 2 -1 40.446 80.891 1.18737 164.7 2.1 2.0 6.1
118 8 2 -7 40.488 80.977 1.18633 133.3 1.7 1.6 6.1
119 3 3 2 40.54 81.081 1.18508 99.4 1.3 1.2 6.1
120 4 2 6 40.794 81.587 1.179 275.8 3.5 3.3 6.1
121 4 2 -10 40.85 81.701 1.17764 382.9 4.9 4.5 6.1
122 5 3 -2 41.65 83.301 1.15904 203.7 2.6 2.4 6.1
123 8 2 0 41.788 83.576 1.15592 98.0 1.3 1.2 6.1
124 3 3 3 42.079 84.157 1.14942 130.6 1.7 1.5 6.1
125 1 3 5 42.304 84.609 1.14443 451.6 5.8 5.3 6.1
126 7 1 -12 42.786 85.572 1.13399 727.5 9.3 8.6 6.1
127 6 0 7 43.012 86.025 1.12918 131.1 1.7 1.5 6.1
128 6 0 -13 43.118 86.237 1.12695 96.5 1.2 1.1 6.1
129 8 2 1 43.506 87.012 1.11889 273.2 3.5 3.2 6.1
130 8 2 -9 43.576 87.153 1.11745 338.5 4.3 4.0 6.2
131 5 3 -6 43.967 87.935 1.10952 489.8 6.3 5.7 6.2
132 3 3 -7 44.02 88.04 1.10846 254.8 3.3 3.0 6.2
133 4 2 7 44.052 88.104 1.10782 406.0 5.2 4.7 6.2
134 4 2 -11 44.115 88.23 1.10656 156.0 2.0 1.8 6.2
135 11 1 -6 44.22 88.44 1.10448 412.4 5.3 4.8 6.2
136 10 0 1 44.329 88.658 1.10233 293.2 3.8 3.4 6.2
137 10 0 -11 44.435 88.869 1.10025 163.2 2.1 1.9 6.2
138 11 1 -7 44.612 89.223 1.0968 621.5 8.0 7.2 6.2
139 5 1 8 44.871 89.741 1.09181 207.1 2.7 2.4 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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