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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STERNBERGITE
1, f-cubanite
AgFe(2)S(3)
Orthorhombic C cmb Z = 8
R =0.078
6 .4 .1990
Ref.Str.:
Pertlik F. (1987)
* Neues Jb. Miner., Nh., 458-464
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.615 alpha = 90.0
b = 11.639 beta = 90.0
c = 12.693 gamma = 90.0
Unit cell volume (cub. angs.) = 977.26
Molar volume ( cub.cm/mol.) = 73.58
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.8531 0.0 0.6996 0.0 Ag = 1.00
2 0.8335 0.3351 0.5635 0.0 Fe = 1.00
3 0.6952 0.0 0.88 0.0 S = 1.00
4 0.6658 0.1786 0.6179 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.8531 0.0 0.6996
2 2 0.8335 0.3351 0.5635
3 3 0.6952 0.0 0.88
4 4 0.6658 0.1786 0.6179
5 1 0.1469 0.0 0.3004
6 2 0.1665 0.6649 0.4365
7 3 0.3048 0.0 0.12
8 4 0.3342 0.8214 0.3821
9 2 0.8335 0.6649 0.5635
10 4 0.6658 0.8214 0.6179
11 2 0.1665 0.3351 0.4365
12 4 0.3342 0.1786 0.3821
13 1 0.8531 0.5 0.8004
14 2 0.8335 0.8351 0.9365
15 3 0.6952 0.5 0.62
16 4 0.6658 0.6786 0.8821
17 1 0.1469 0.5 0.1996
18 2 0.1665 0.1649 0.0635
19 3 0.3048 0.5 0.38
20 4 0.3342 0.3214 0.1179
21 2 0.8335 0.1649 0.9365
22 4 0.6658 0.3214 0.8821
23 2 0.1665 0.8351 0.0635
24 4 0.3342 0.6786 0.1179
25 1 0.6469 0.5 0.3004
26 2 0.6665 0.1649 0.4365
27 3 0.8048 0.5 0.12
28 4 0.8342 0.3214 0.3821
29 1 0.3531 0.5 0.6996
30 2 0.3335 0.8351 0.5635
31 3 0.1952 0.5 0.88
32 4 0.1658 0.6786 0.6179
33 2 0.6665 0.8351 0.4365
34 4 0.8342 0.6786 0.3821
35 2 0.3335 0.1649 0.5635
36 4 0.1658 0.3214 0.6179
37 1 0.6469 0.0 0.1996
38 2 0.6665 0.6649 0.0635
39 3 0.8048 0.0 0.38
40 4 0.8342 0.8214 0.1179
41 1 0.3531 0.0 0.8004
42 2 0.3335 0.3351 0.9365
43 3 0.1952 0.0 0.62
44 4 0.1658 0.1786 0.8821
45 2 0.6665 0.3351 0.0635
46 4 0.8342 0.1786 0.1179
47 2 0.3335 0.6649 0.9365
48 4 0.1658 0.8214 0.8821
X-ray density (g/cm cub.) = 4.29
MU (1/cm) = 728.42 Mass attenuation coefficient (cm**2/g) = 169.77
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ag 3.54 4
2.5168 3
2.6328 4
2.6328 4
2.4783 3
2 Fe 3.144 4
2.2417 4
2.2439 3
2.308 4
2.3096 4
3 S 4.368 11
3.9277 4
3.9937 3
3.9277 4
3.7459 4
3.7459 4
3.7795 4
3.7434 4
4.0726 4
3.7795 4
3.7434 4
4.0726 4
4 S 4.368 11
3.9277 3
4.1575 4
3.7108 4
3.7459 3
3.7428 4
3.6002 4
3.7016 4
3.7016 4
3.7795 3
4.0726 3
3.7434 3
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 2 8.102 16.204 0.079 97.74 2 11.3 2.6
2 0 2 0 8.841 17.683 0.086 81.73 2 142.4 347.0
3 1 1 1 9.831 19.663 0.095 65.68 8 32.1 56.8
4 0 2 2 12.037 24.073 0.117 43.11 4 406.9 2989.5
5 1 1 2 12.116 24.232 0.117 42.52 8 25.0 22.2
6 1 1 3 15.216 30.431 0.147 26.23 8 190.0 793.1
7 2 0 0 15.69 31.38 0.151 24.55 2 438.9 990.3
8 1 3 1 16.046 32.092 0.155 23.39 8 318.1 1982.3
9 2 0 1 16.228 32.456 0.156 22.83 4 255.1 622.4
10 0 0 4 16.372 32.744 0.158 22.4 2 203.5 194.2
11 1 3 2 17.587 35.175 0.169 19.17 8 109.5 192.5
12 2 0 2 17.755 35.511 0.17 18.77 4 60.3 28.6
13 0 4 0 17.903 35.805 0.172 18.44 2 190.8 140.6
14 2 2 0 18.123 36.246 0.174 17.95 4 21.3 3.4
15 2 2 1 18.599 37.198 0.178 16.95 8 262.9 981.2
16 0 2 4 18.727 37.454 0.179 16.7 4 120.4 101.4
17 1 1 4 18.78 37.56 0.18 16.6 8 384.5 2055.5
18 0 4 2 19.765 39.531 0.189 14.82 4 370.9 854.0
19 1 3 3 19.924 39.849 0.19 14.56 8 166.3 337.4
20 2 2 2 19.968 39.936 0.191 14.49 8 122.8 183.1
21 2 0 3 20.076 40.151 0.192 14.32 4 80.6 38.9
22 2 2 3 22.092 44.185 0.21 11.55 8 257.9 643.5
23 1 1 5 22.653 45.305 0.215 10.92 8 220.9 446.3
24 1 3 4 22.858 45.716 0.217 10.7 8 7.7 0.5
25 2 0 4 22.993 45.987 0.218 10.56 4 127.1 71.5
26 2 4 0 24.169 48.338 0.229 9.43 4 43.5 7.5
27 1 5 1 24.419 48.837 0.231 9.21 8 36.6 10.3
28 2 4 1 24.547 49.095 0.232 9.1 8 195.7 292.1
29 0 4 4 24.65 49.3 0.233 9.01 4 45.0 7.7
30 3 1 1 24.761 49.522 0.234 8.92 8 59.3 26.2
31 2 2 4 24.82 49.641 0.235 8.87 8 11.9 1.0
32 0 0 6 25.012 50.025 0.236 8.72 2 186.2 63.3
33 1 5 2 25.534 51.067 0.241 8.32 8 84.2 49.5
34 2 4 2 25.658 51.317 0.242 8.23 8 115.9 92.6
35 3 1 2 25.865 51.731 0.244 8.08 8 103.2 72.1
36 1 3 5 26.247 52.495 0.247 7.81 8 21.5 3.0
37 2 0 5 26.37 52.74 0.248 7.73 4 333.3 359.8
38 0 2 6 26.736 53.472 0.251 7.49 4 205.4 132.3
39 1 1 6 26.776 53.553 0.252 7.47 8 140.0 122.6
40 1 5 3 27.319 54.637 0.257 7.13 8 140.0 117.1
41 2 4 3 27.438 54.875 0.258 7.06 8 295.7 517.5
42 0 6 0 27.458 54.916 0.258 7.05 2 786.0 912.3
43 3 1 3 27.635 55.271 0.259 6.95 8 265.5 410.3
44 2 2 5 28.035 56.069 0.263 6.73 8 128.3 92.8
45 3 3 1 28.156 56.313 0.264 6.66 8 503.2 1412.8
46 0 6 2 28.827 57.653 0.27 6.32 4 5.1 0.1
47 3 3 2 29.171 58.341 0.272 6.15 8 95.5 47.0
48 1 5 4 29.694 59.388 0.277 5.91 8 304.9 460.2
49 2 4 4 29.807 59.613 0.278 5.86 8 17.7 1.5
50 3 1 4 29.994 59.988 0.279 5.78 8 88.6 38.0
51 1 3 6 30.014 60.027 0.28 5.77 8 557.0 1498.9
52 2 0 6 30.126 60.252 0.281 5.72 4 108.2 28.1
53 3 3 3 30.814 61.627 0.286 5.44 8 228.6 238.2
54 1 1 7 31.146 62.292 0.289 5.31 8 63.0 17.6
55 0 4 6 31.517 63.034 0.292 5.18 4 187.0 75.8
56 2 2 6 31.662 63.324 0.293 5.12 8 71.9 22.2
57 2 6 0 32.314 64.627 0.299 4.9 4 324.0 215.5
58 1 5 5 32.588 65.175 0.301 4.81 8 209.6 177.1
59 2 6 1 32.628 65.256 0.301 4.8 8 218.6 192.2
60 2 4 5 32.695 65.389 0.302 4.78 8 104.6 43.8
61 0 6 4 32.713 65.426 0.302 4.77 4 128.5 33.0
62 4 0 0 32.743 65.485 0.302 4.76 2 415.4 172.1
63 3 1 5 32.873 65.745 0.303 4.72 8 298.8 353.2
64 3 3 4 33.033 66.066 0.305 4.67 8 84.3 27.9
65 4 0 1 33.055 66.109 0.305 4.67 4 86.0 14.5
66 2 6 2 33.561 67.122 0.309 4.52 8 44.5 7.5
67 4 0 2 33.982 67.963 0.312 4.4 4 76.8 10.9
68 1 7 1 33.997 67.993 0.313 4.4 8 3.1 0.0
69 1 3 7 34.128 68.255 0.314 4.36 8 200.6 147.1
70 4 2 0 34.214 68.428 0.314 4.34 4 93.5 15.9
71 2 0 7 34.232 68.464 0.314 4.34 4 371.4 250.6
72 3 5 1 34.276 68.551 0.315 4.33 8 72.2 18.9
73 0 0 8 34.316 68.631 0.315 4.32 2 267.2 64.5
74 4 2 1 34.519 69.038 0.317 4.26 8 86.9 27.0
75 1 7 2 34.911 69.823 0.32 4.17 8 37.9 5.0
76 2 6 3 35.088 70.177 0.321 4.12 8 54.3 10.2
77 3 5 2 35.187 70.375 0.322 4.1 8 91.1 28.5
78 4 2 2 35.428 70.856 0.324 4.04 8 219.5 163.2
79 4 0 3 35.501 71.002 0.325 4.03 4 17.1 0.5
80 2 2 7 35.674 71.347 0.326 3.99 8 77.8 20.2
81 0 2 8 35.755 71.511 0.327 3.97 4 95.4 15.1
82 3 3 5 35.78 71.561 0.327 3.97 8 35.9 4.3
83 1 1 8 35.79 71.579 0.327 3.96 8 109.4 39.7
84 1 5 6 35.952 71.905 0.328 3.93 8 93.3 28.7
85 2 4 6 36.055 72.109 0.329 3.91 8 65.6 14.1
86 3 1 6 36.225 72.45 0.33 3.87 8 49.2 7.8
87 1 7 3 36.413 72.827 0.332 3.83 8 161.8 84.1
88 3 5 3 36.684 73.369 0.334 3.78 8 199.9 126.5
89 4 2 3 36.921 73.842 0.336 3.73 8 165.0 85.1
90 2 6 4 37.18 74.36 0.338 3.69 8 94.7 27.7
91 4 0 4 37.583 75.166 0.341 3.61 4 2.5 0.0
92 0 8 0 37.938 75.875 0.344 3.55 2 83.5 5.2
93 4 4 0 38.471 76.942 0.348 3.47 4 110.0 17.6
94 1 7 4 38.477 76.954 0.348 3.47 8 310.4 279.9
95 1 3 8 38.602 77.203 0.349 3.45 8 64.7 12.1
96 2 0 8 38.701 77.402 0.35 3.43 4 63.0 5.7
97 0 6 6 38.727 77.454 0.35 3.43 4 145.4 30.4
98 3 5 4 38.743 77.485 0.35 3.43 8 78.9 17.9
99 4 4 1 38.763 77.526 0.35 3.42 8 47.1 6.4
100 4 2 4 38.975 77.95 0.352 3.39 8 117.7 39.4
101 3 3 6 39.025 78.051 0.352 3.39 8 51.1 7.4
102 0 8 2 39.105 78.211 0.353 3.37 4 269.9 103.0
103 4 4 2 39.634 79.269 0.357 3.3 8 210.4 122.4
104 1 5 7 39.772 79.544 0.358 3.28 8 74.8 15.4
105 2 6 5 39.809 79.618 0.358 3.28 8 266.6 195.2
106 2 4 7 39.871 79.742 0.358 3.27 8 111.3 34.0
107 0 4 8 39.95 79.899 0.359 3.26 4 28.4 1.1
108 3 1 7 40.035 80.071 0.36 3.25 8 56.5 8.7
109 2 2 8 40.081 80.162 0.36 3.24 8 16.2 0.7
110 4 0 5 40.204 80.408 0.361 3.23 4 284.6 109.6
111 1 1 9 40.769 81.538 0.365 3.16 8 87.7 20.4
112 4 4 3 41.076 82.152 0.367 3.13 8 202.6 107.6
113 1 7 5 41.081 82.163 0.367 3.13 8 150.1 59.0
114 3 5 5 41.343 82.686 0.369 3.1 8 300.9 235.3
115 4 2 5 41.572 83.143 0.371 3.08 8 89.6 20.7
116 2 8 0 42.195 84.389 0.375 3.02 4 6.5 0.1
117 2 8 1 42.48 84.961 0.378 3.0 8 217.3 118.5
118 0 8 4 42.558 85.117 0.378 2.99 4 121.6 18.5
119 3 7 1 42.643 85.286 0.379 2.98 8 13.3 0.4
120 3 3 7 42.765 85.53 0.38 2.97 8 299.4 223.2
121 2 6 6 42.965 85.931 0.381 2.96 8 88.0 19.2
122 4 4 4 43.078 86.157 0.382 2.95 8 86.5 18.5
123 5 1 1 43.163 86.326 0.382 2.94 8 33.5 2.8
124 2 8 2 43.336 86.673 0.384 2.93 8 85.2 17.8
125 4 0 6 43.355 86.71 0.384 2.93 4 37.0 1.7
126 1 3 9 43.491 86.982 0.385 2.92 8 13.9 0.5
127 3 7 2 43.499 86.997 0.385 2.92 8 81.3 16.2
128 2 0 9 43.588 87.176 0.385 2.91 4 355.9 154.5
129 5 1 2 44.018 88.036 0.388 2.88 8 100.0 24.1
130 1 5 8 44.069 88.137 0.389 2.88 8 113.4 31.0
131 2 4 8 44.166 88.332 0.389 2.87 8 44.9 4.8
132 1 7 6 44.223 88.447 0.39 2.87 8 153.6 56.8
133 3 1 8 44.328 88.656 0.391 2.86 8 55.2 7.3
134 3 5 6 44.483 88.965 0.392 2.86 8 43.6 4.5
135 4 2 6 44.71 89.419 0.393 2.84 8 114.6 31.3
136 2 8 3 44.76 89.52 0.394 2.84 8 153.4 56.0
137 0 0 10 44.804 89.609 0.394 2.84 2 149.7 13.3
138 3 7 3 44.922 89.844 0.395 2.83 8 250.2 148.5
139 2 2 9 44.942 89.884 0.395 2.83 8 159.1 60.0
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 2 0 8.841 17.683 5.8195 347.0 11.6 11.7 5.6
2 1 1 1 9.831 19.663 5.23843 56.8 1.9 1.9 5.6
3 0 2 2 12.037 24.073 4.28924 2989.5 100.0 100.0 5.6
4 1 1 3 15.216 30.431 3.40806 793.1 26.5 26.4 5.6
5 2 0 0 15.69 31.38 3.3075 990.3 33.1 32.9 5.6
6 1 3 1 16.046 32.092 3.23598 1982.3 66.3 65.9 5.6
7 2 0 1 16.228 32.456 3.20062 622.4 20.8 20.7 5.6
8 0 0 4 16.372 32.744 3.17325 194.2 6.5 6.5 5.6
9 1 3 2 17.587 35.175 2.96022 192.5 6.4 6.4 5.7
10 0 4 0 17.903 35.805 2.90975 140.6 4.7 4.7 5.7
11 2 2 1 18.599 37.198 2.80446 981.2 32.8 32.5 5.7
12 0 2 4 18.727 37.454 2.78599 101.4 3.4 3.4 5.7
13 1 1 4 18.78 37.56 2.77837 2055.5 68.8 68.0 5.7
14 0 4 2 19.765 39.531 2.645 854.0 28.6 28.2 5.7
15 1 3 3 19.924 39.849 2.62476 337.4 11.3 11.1 5.7
16 2 2 2 19.968 39.936 2.61922 183.1 6.1 6.0 5.7
17 2 0 3 20.076 40.151 2.60578 38.9 1.3 1.3 5.7
18 2 2 3 22.092 44.185 2.37825 643.5 21.5 21.1 5.7
19 1 1 5 22.653 45.305 2.32241 446.3 14.9 14.6 5.7
20 2 0 4 22.993 45.987 2.28982 71.5 2.4 2.3 5.7
21 2 4 1 24.547 49.095 2.15301 292.1 9.8 9.5 5.7
22 0 0 6 25.012 50.025 2.1155 63.3 2.1 2.1 5.7
23 1 5 2 25.534 51.067 2.07512 49.5 1.7 1.6 5.8
24 2 4 2 25.658 51.317 2.0657 92.6 3.1 3.0 5.8
25 3 1 2 25.865 51.731 2.0503 72.1 2.4 2.3 5.8
26 2 0 5 26.37 52.74 2.01381 359.8 12.0 11.7 5.8
27 0 2 6 26.736 53.472 1.98821 132.3 4.4 4.3 5.8
28 1 1 6 26.776 53.553 1.98543 122.6 4.1 4.0 5.8
29 1 5 3 27.319 54.637 1.94897 117.1 3.9 3.8 5.8
30 0 6 0 27.458 54.916 1.93983 1429.8 47.8 46.4 5.8
31 3 1 3 27.635 55.271 1.92836 410.3 13.7 13.3 5.8
32 2 2 5 28.035 56.069 1.90309 92.8 3.1 3.0 5.8
33 3 3 1 28.156 56.313 1.89552 1412.8 47.3 45.7 5.8
34 3 3 2 29.171 58.341 1.83512 47.0 1.6 1.5 5.8
35 1 5 4 29.694 59.388 1.80566 460.2 15.4 14.8 5.8
36 1 3 6 30.014 60.027 1.78818 1536.9 51.4 49.5 5.8
37 3 3 3 30.814 61.627 1.74614 238.2 8.0 7.6 5.8
38 0 4 6 31.517 63.034 1.71107 75.8 2.5 2.4 5.9
39 2 6 0 32.314 64.627 1.67328 215.5 7.2 6.9 5.9
40 1 5 5 32.588 65.175 1.66074 177.1 5.9 5.7 5.9
41 2 6 1 32.628 65.256 1.65893 192.2 6.4 6.1 5.9
42 2 4 5 32.695 65.389 1.65591 76.8 2.6 2.5 5.9
43 4 0 0 32.743 65.485 1.65375 172.1 5.8 5.5 5.9
44 3 1 5 32.873 65.745 1.64794 353.2 11.8 11.3 5.9
45 3 3 4 33.033 66.066 1.64084 42.3 1.4 1.3 5.9
46 1 3 7 34.128 68.255 1.59429 147.1 4.9 4.7 5.9
47 2 0 7 34.232 68.464 1.59001 266.5 8.9 8.5 5.9
48 0 0 8 34.316 68.631 1.58662 64.5 2.2 2.0 5.9
49 4 2 2 35.428 70.856 1.54303 163.2 5.5 5.2 5.9
50 1 1 8 35.79 71.579 1.52949 39.7 1.3 1.3 5.9
51 1 7 3 36.413 72.827 1.50682 84.1 2.8 2.7 6.0
52 3 5 3 36.684 73.369 1.49724 126.5 4.2 4.0 6.0
53 4 2 3 36.921 73.842 1.489 85.1 2.8 2.7 6.0
54 1 7 4 38.477 76.954 1.43758 297.5 10.0 9.3 6.0
55 0 6 6 38.727 77.454 1.42975 60.3 2.0 1.9 6.0
56 4 2 4 38.975 77.95 1.42208 39.4 1.3 1.2 6.0
57 0 8 2 39.105 78.211 1.41809 103.0 3.4 3.2 6.0
58 4 4 2 39.634 79.269 1.40223 122.4 4.1 3.8 6.0
59 2 6 5 39.809 79.618 1.39709 195.2 6.5 6.1 6.0
60 2 4 7 39.871 79.742 1.39529 34.0 1.1 1.1 6.0
61 4 0 5 40.204 80.408 1.38566 109.6 3.7 3.4 6.0
62 4 4 3 41.076 82.152 1.36131 166.6 5.6 5.1 6.1
63 3 5 5 41.343 82.686 1.35408 235.3 7.9 7.3 6.1
64 2 8 1 42.48 84.961 1.32446 118.5 4.0 3.6 6.1
65 3 3 7 42.765 85.53 1.31733 223.2 7.5 6.8 6.1
66 2 0 9 43.588 87.176 1.29732 154.5 5.2 4.7 6.2
67 1 5 8 44.069 88.137 1.28603 31.0 1.0 0.9 6.2
68 1 7 6 44.223 88.447 1.28246 56.8 1.9 1.7 6.2
69 4 2 6 44.71 89.419 1.27142 31.3 1.0 0.9 6.2
70 2 8 3 44.76 89.52 1.27029 56.0 1.9 1.7 6.2
71 3 7 3 44.922 89.844 1.26668 208.5 7.0 6.3 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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