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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PYRRHOTITE
4, 6C, f-pyrrhotite
(Fe,Ni)(12)S(12)
Monoclinic C c Z = 4
Cc
19 .5 .11
Ref.Str.:
De Villiers J.P.R., Liles D.C. (2010)
* Amer. Mineral., 95, 148-152
R: from Mponeng Mine, South Africa.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.8973 alpha = 90.0
b = 11.954 beta = 101.3
c = 17.602 gamma = 90.0
Unit cell volume (cub. angs.) = 1423.15
Molar volume ( cub.cm/mol.) = 214.3
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1226 0.1315 0.0015 0.0 Fe = 1.00
2 0.2264 0.1314 0.1692 0.0 Fe = 1.00
3 0.2813 0.1125 0.3345 0.0 Fe = 1.00
4 0.3925 0.1299 0.502 0.0 Fe = 1.00
5 0.4715 0.1265 0.6707 0.0 Fe = 1.00
6 0.5354 0.1242 0.839 0.0 Fe = 0.89, Ni = 0.11
7 0.6402 0.1211 0.0078 0.0 Fe = 0.67, Ni = 0.33
8 0.6983 0.1293 0.1632 0.0 Fe = 0.56, Ni = 0.44
9 0.8125 0.1211 0.3301 0.0 Fe = 1.00
10 0.8683 0.1257 0.5005 0.0 Fe = 1.00
11 0.9557 0.1348 0.6679 0.0 Fe = 0.88, Ni = 0.12
12 0.0604 0.1128 0.8336 0.0 Fe = 1.00
13 0.3409 0.0416 0.924 0.0 S = 1.00
14 0.506 0.0408 0.2528 0.0 S = 1.00
15 0.6723 0.0436 0.5866 0.0 S = 1.00
16 0.838 0.0416 0.918 0.0 S = 1.00
17 0.004 0.0409 0.2449 0.0 S = 1.00
18 0.171 0.0419 0.5856 0.0 S = 1.00
19 0.418 0.2089 0.0824 0.0 S = 1.00
20 0.586 0.2077 0.4118 0.0 S = 1.00
21 0.758 0.2086 0.7571 0.0 S = 1.00
22 0.9234 0.209 0.0874 0.0 S = 1.00
23 0.0899 0.2089 0.4209 0.0 S = 1.00
24 0.2574 0.2077 0.7523 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1226 0.1315 0.0015
2 2 0.2264 0.1314 0.1692
3 3 0.2813 0.1125 0.3345
4 4 0.3925 0.1299 0.502
5 5 0.4715 0.1265 0.6707
6 6 0.5354 0.1242 0.839
7 7 0.6402 0.1211 0.0078
8 8 0.6983 0.1293 0.1632
9 9 0.8125 0.1211 0.3301
10 10 0.8683 0.1257 0.5005
11 11 0.9557 0.1348 0.6679
12 12 0.0604 0.1128 0.8336
13 13 0.3409 0.0416 0.924
14 14 0.506 0.0408 0.2528
15 15 0.6723 0.0436 0.5866
16 16 0.838 0.0416 0.918
17 17 0.004 0.0409 0.2449
18 18 0.171 0.0419 0.5856
19 19 0.418 0.2089 0.0824
20 20 0.586 0.2077 0.4118
21 21 0.758 0.2086 0.7571
22 22 0.9234 0.209 0.0874
23 23 0.0899 0.2089 0.4209
24 24 0.2574 0.2077 0.7523
25 1 0.1226 0.8685 0.5015
26 2 0.2264 0.8686 0.6692
27 3 0.2813 0.8875 0.8345
28 4 0.3925 0.8701 0.002
29 5 0.4715 0.8735 0.1707
30 6 0.5354 0.8758 0.339
31 7 0.6402 0.8789 0.5078
32 8 0.6983 0.8707 0.6632
33 9 0.8125 0.8789 0.8301
34 10 0.8683 0.8743 0.0005
35 11 0.9557 0.8652 0.1679
36 12 0.0604 0.8872 0.3336
37 13 0.3409 0.9584 0.424
38 14 0.506 0.9592 0.7528
39 15 0.6723 0.9564 0.0866
40 16 0.838 0.9584 0.418
41 17 0.004 0.9591 0.7449
42 18 0.171 0.9581 0.0856
43 19 0.418 0.7911 0.5824
44 20 0.586 0.7923 0.9118
45 21 0.758 0.7914 0.2571
46 22 0.9234 0.791 0.5874
47 23 0.0899 0.7911 0.9209
48 24 0.2574 0.7923 0.2523
49 1 0.6226 0.3685 0.5015
50 2 0.7264 0.3686 0.6692
51 3 0.7813 0.3875 0.8345
52 4 0.8925 0.3701 0.002
53 5 0.9715 0.3735 0.1707
54 6 0.0354 0.3758 0.339
55 7 0.1402 0.3789 0.5078
56 8 0.1983 0.3707 0.6632
57 9 0.3125 0.3789 0.8301
58 10 0.3683 0.3743 0.0005
59 11 0.4557 0.3652 0.1679
60 12 0.5604 0.3872 0.3336
61 13 0.8409 0.4584 0.424
62 14 0.006 0.4592 0.7528
63 15 0.1723 0.4564 0.0866
64 16 0.338 0.4584 0.418
65 17 0.504 0.4591 0.7449
66 18 0.671 0.4581 0.0856
67 19 0.918 0.2911 0.5824
68 20 0.086 0.2923 0.9118
69 21 0.258 0.2914 0.2571
70 22 0.4234 0.291 0.5874
71 23 0.5899 0.2911 0.9209
72 24 0.7574 0.2923 0.2523
73 1 0.6226 0.6315 0.0015
74 2 0.7264 0.6314 0.1692
75 3 0.7813 0.6125 0.3345
76 4 0.8925 0.6299 0.502
77 5 0.9715 0.6265 0.6707
78 6 0.0354 0.6242 0.839
79 7 0.1402 0.6211 0.0078
80 8 0.1983 0.6293 0.1632
81 9 0.3125 0.6211 0.3301
82 10 0.3683 0.6257 0.5005
83 11 0.4557 0.6348 0.6679
84 12 0.5604 0.6128 0.8336
85 13 0.8409 0.5416 0.924
86 14 0.006 0.5408 0.2528
87 15 0.1723 0.5436 0.5866
88 16 0.338 0.5416 0.918
89 17 0.504 0.5409 0.2449
90 18 0.671 0.5419 0.5856
91 19 0.918 0.7089 0.0824
92 20 0.086 0.7077 0.4118
93 21 0.258 0.7086 0.7571
94 22 0.4234 0.709 0.0874
95 23 0.5899 0.7089 0.4209
96 24 0.7574 0.7077 0.7523
X-ray density (g/cm cub.) = 4.94
MU (1/cm) = 414.826 Mass attenuation coefficient (cm**2/g) = 84.054
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 3.144 6
2.4674 13
2.4571 16
2.4286 19
2.4179 22
2.531 18
2.4689 20
2 Fe 3.144 6
2.4383 14
2.4698 17
2.3938 19
2.4742 22
2.5264 18
2.4428 21
3 Fe 3.144 6
2.4654 14
2.3866 17
2.5382 20
2.4841 23
2.4063 13
2.5238 21
4 Fe 3.144 6
2.4248 15
2.547 18
2.449 20
2.4734 23
2.4542 13
2.4266 22
5 Fe 3.144 6
2.428 15
2.519 18
2.4501 21
2.453 24
2.4515 14
2.4364 22
6 Fe ,Ni 3.144 6
2.4083 13
2.4753 16
2.5141 21
2.4197 24
2.4725 14
2.447 23
7 Fe ,Ni 3.144 6
2.4793 13
2.4715 16
2.442 19
2.4104 22
2.3935 15
2.5262 23
8 Fe ,Ni 3.144 6
2.4871 14
2.5381 17
2.3639 19
2.4311 22
2.455 15
2.4843 24
9 Fe 3.144 6
2.4727 14
2.3852 17
2.5418 20
2.4735 23
2.47 16
2.4503 24
10 Fe 3.144 6
2.4271 15
2.526 18
2.4491 20
2.4754 23
2.4562 16
2.4313 19
11 Fe ,Ni 3.144 6
2.4415 15
2.5259 18
2.4376 21
2.4668 24
2.4864 17
2.3812 19
12 Fe 3.144 6
2.4068 13
2.4855 16
2.5247 21
2.4379 24
2.3931 17
2.5367 20
13 S 4.368 12
3.4509 16
3.4495 16
3.3875 19
3.5673 24
3.5627 14
3.4481 15
3.666 17
3.4303 18
3.4536 20
3.454 23
3.4598 20
3.4474 23
14 S 4.368 12
3.4648 17
3.4379 17
3.5622 19
3.393 20
3.5627 13
3.4939 15
3.4727 16
3.5089 18
3.4443 21
3.4291 24
3.4578 21
3.4715 24
15 S 4.368 12
3.4432 18
3.4543 18
3.5988 20
3.5428 21
3.4481 13
3.4939 14
3.5327 16
3.3941 17
3.4845 19
3.4797 22
3.4176 19
3.421 22
16 S 4.368 12
3.4495 13
3.4509 13
3.4203 21
3.5432 22
3.4727 14
3.5327 15
3.5965 17
3.5098 18
3.4409 20
3.4574 23
3.463 20
3.4439 23
17 S 4.368 12
3.4379 14
3.4648 14
3.3806 22
3.6417 23
3.666 13
3.3941 15
3.5965 16
3.3815 18
3.4588 21
3.4371 24
3.4547 21
3.4682 24
18 S 4.368 12
3.4543 15
3.4432 15
3.4738 23
3.494 24
3.4303 13
3.5089 14
3.5098 16
3.3815 17
3.4542 19
3.4546 22
3.4473 19
3.4463 22
19 S 4.368 12
3.3875 13
3.5622 14
3.4697 22
3.4297 22
3.4845 15
3.4542 18
3.4176 15
3.4473 18
3.544 20
3.6023 21
3.4312 23
3.56 24
20 S 4.368 12
3.393 14
3.5988 15
3.4478 23
3.4567 23
3.4536 13
3.4409 16
3.4598 13
3.463 16
3.544 19
3.3346 21
3.6279 22
3.4064 24
21 S 4.368 12
3.5428 15
3.4203 16
3.4621 24
3.4372 24
3.4443 14
3.4588 17
3.4578 14
3.4547 17
3.6023 19
3.3346 20
3.5379 22
3.4554 23
22 S 4.368 12
3.5432 16
3.3806 17
3.4297 19
3.4697 19
3.4797 15
3.4546 18
3.421 15
3.4463 18
3.6279 20
3.5379 21
3.493 23
3.4684 24
23 S 4.368 12
3.6417 17
3.4738 18
3.4567 20
3.4478 20
3.454 13
3.4574 16
3.4474 13
3.4439 16
3.4312 19
3.4554 21
3.493 22
3.5204 24
24 S 4.368 12
3.5673 13
3.494 18
3.4372 21
3.4621 21
3.4291 14
3.4371 17
3.4715 14
3.4682 17
3.56 19
3.4064 20
3.4684 22
3.5204 23
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 5.949 11.898 0.058 183.22 2 14.6 3.9
2 0 2 0 8.607 17.213 0.084 86.37 2 1.7 0.0
3 1 1 -1 8.74 17.479 0.085 83.69 4 8.2 1.1
4 1 1 0 8.74 17.48 0.085 83.69 4 10.9 2.0
5 0 2 1 9.112 18.224 0.089 76.81 4 14.3 3.1
6 1 1 -2 9.712 19.424 0.094 67.36 4 34.2 15.5
7 1 1 1 9.712 19.424 0.094 67.35 4 10.7 1.5
8 0 2 2 10.488 20.977 0.102 57.45 4 44.5 22.4
9 1 1 -3 11.419 22.838 0.111 48.13 4 32.4 10.0
10 1 1 2 11.42 22.839 0.111 48.13 4 44.3 18.7
11 0 0 4 11.963 23.926 0.116 43.67 2 14.1 0.9
12 0 2 3 12.462 24.923 0.121 40.08 4 8.6 0.6
13 1 1 -4 13.602 27.204 0.131 33.32 4 24.2 3.8
14 1 1 3 13.603 27.206 0.131 33.31 4 40.3 10.7
15 0 2 4 14.813 29.625 0.143 27.78 4 30.2 5.0
16 1 3 -1 15.102 30.203 0.146 26.66 4 10.5 0.6
17 1 3 0 15.102 30.204 0.146 26.66 4 13.1 0.9
18 2 0 -2 15.337 30.673 0.148 25.79 2 9.3 0.2
19 2 0 0 15.337 30.674 0.148 25.79 2 4.9 0.1
20 1 3 -2 15.703 31.405 0.151 24.51 4 3.5 0.1
21 1 3 1 15.703 31.406 0.151 24.51 4 3.8 0.1
22 1 1 -5 16.088 32.176 0.155 23.26 4 24.4 2.7
23 1 1 4 16.089 32.178 0.155 23.26 4 3.6 0.1
24 1 3 -3 16.846 33.693 0.162 21.05 4 4.7 0.1
25 1 3 2 16.847 33.694 0.162 21.05 4 11.1 0.5
26 0 2 5 17.41 34.821 0.167 19.59 4 20.6 1.6
27 0 4 0 17.416 34.831 0.167 19.58 2 721.4 1006.3
28 2 2 -1 17.424 34.848 0.167 19.56 4 721.5 2011.0
29 2 0 -4 17.601 35.201 0.169 19.14 2 7.9 0.1
30 2 0 2 17.602 35.203 0.169 19.13 2 9.8 0.2
31 0 4 1 17.683 35.366 0.17 18.94 4 7.2 0.2
32 2 2 -2 17.691 35.383 0.17 18.92 4 6.6 0.2
33 2 2 0 17.692 35.383 0.17 18.92 4 9.9 0.4
34 0 0 6 18.115 36.23 0.174 17.97 2 444.8 351.0
35 1 3 -4 18.445 36.889 0.177 17.27 4 13.4 0.6
36 1 3 3 18.445 36.89 0.177 17.27 4 12.9 0.6
37 0 4 2 18.466 36.931 0.177 17.22 4 16.7 1.0
38 2 2 -3 18.473 36.947 0.177 17.21 4 16.0 0.9
39 2 2 1 18.474 36.948 0.177 17.21 4 14.0 0.7
40 1 1 -6 18.78 37.561 0.18 16.59 4 14.1 0.7
41 1 1 5 18.781 37.562 0.18 16.59 4 19.3 1.2
42 0 4 3 19.71 39.421 0.189 14.91 4 473.7 660.7
43 2 2 -4 19.718 39.435 0.189 14.9 4 474.3 662.0
44 2 2 2 19.719 39.437 0.189 14.9 4 472.9 657.9
45 0 2 6 20.186 40.371 0.193 14.14 4 1.1 0.0
46 1 3 -5 20.407 40.814 0.195 13.8 4 30.5 2.5
47 1 3 4 20.408 40.815 0.195 13.8 4 33.2 3.0
48 0 4 4 21.35 42.701 0.204 12.48 4 10.4 0.3
49 2 2 -5 21.357 42.714 0.204 12.47 4 12.8 0.4
50 2 2 3 21.358 42.716 0.204 12.47 4 12.2 0.4
51 2 0 -6 21.506 43.012 0.205 12.27 2 60.1 4.4
52 2 0 4 21.508 43.015 0.205 12.27 2 57.7 4.0
53 1 1 -7 21.63 43.259 0.206 12.12 4 14.9 0.5
54 1 1 6 21.63 43.261 0.206 12.12 4 19.1 0.9
55 1 3 -6 22.661 45.321 0.215 10.91 4 43.7 4.1
56 1 3 5 22.661 45.323 0.215 10.91 4 44.7 4.3
57 0 2 7 23.104 46.208 0.219 10.44 4 36.7 2.8
58 0 4 5 23.32 46.641 0.221 10.22 4 7.8 0.1
59 2 2 -6 23.327 46.653 0.221 10.22 4 6.5 0.1
60 2 2 4 23.328 46.655 0.221 10.22 4 1.9 0.0
61 2 4 -1 23.331 46.662 0.221 10.21 4 4.6 0.0
62 1 5 -1 23.379 46.758 0.222 10.17 4 13.8 0.4
63 1 5 0 23.379 46.758 0.222 10.17 4 19.1 0.7
64 3 1 -2 23.392 46.784 0.222 10.15 4 11.3 0.3
65 3 1 -1 23.392 46.785 0.222 10.15 4 17.9 0.6
66 2 4 -2 23.542 47.084 0.223 10.01 4 22.7 1.0
67 2 4 0 23.542 47.084 0.223 10.01 4 13.7 0.4
68 1 5 -2 23.798 47.597 0.226 9.76 4 51.2 5.1
69 1 5 1 23.799 47.597 0.226 9.76 4 31.3 1.9
70 3 1 -3 23.811 47.623 0.226 9.75 4 53.3 5.5
71 3 1 0 23.812 47.624 0.226 9.75 4 31.5 1.9
72 2 4 -3 24.166 48.331 0.229 9.43 4 96.5 17.4
73 2 4 1 24.166 48.332 0.229 9.43 4 96.3 17.3
74 0 0 8 24.492 48.984 0.232 9.15 2 28.6 0.7
75 1 1 -8 24.613 49.226 0.233 9.05 4 64.9 7.5
76 1 1 7 24.614 49.228 0.233 9.04 4 6.2 0.1
77 1 5 -3 24.621 49.242 0.233 9.04 4 86.0 13.2
78 1 5 2 24.621 49.243 0.233 9.04 4 97.2 16.9
79 3 1 -4 24.634 49.267 0.233 9.03 4 86.5 13.3
80 3 1 1 24.635 49.269 0.233 9.03 4 96.2 16.5
81 1 3 -7 25.153 50.306 0.238 8.61 4 69.2 8.1
82 1 3 6 25.154 50.308 0.238 8.61 4 66.5 7.5
83 2 4 -4 25.18 50.359 0.238 8.59 4 7.1 0.1
84 2 4 2 25.18 50.361 0.238 8.59 4 11.0 0.2
85 0 4 6 25.567 51.135 0.241 8.3 4 1124.7 2072.5
86 2 2 -7 25.573 51.146 0.241 8.29 4 1123.9 2068.3
87 2 2 5 25.574 51.149 0.241 8.29 4 1123.7 2067.4
88 1 5 -4 25.819 51.637 0.243 8.11 4 87.0 12.1
89 1 5 3 25.819 51.638 0.243 8.11 4 104.1 17.4
90 3 1 -5 25.831 51.661 0.244 8.1 4 89.5 12.8
91 3 1 2 25.832 51.664 0.244 8.1 4 104.1 17.3
92 0 2 8 26.152 52.303 0.246 7.88 4 72.6 8.2
93 2 0 -8 26.482 52.964 0.249 7.66 2 84.9 5.5
94 2 0 6 26.484 52.967 0.249 7.66 2 72.9 4.0
95 2 4 -5 26.552 53.103 0.25 7.61 4 99.1 14.8
96 2 4 3 26.552 53.105 0.25 7.61 4 97.4 14.3
97 0 6 0 26.676 53.353 0.251 7.53 2 2.4 0.0
98 3 3 -2 26.738 53.476 0.251 7.49 4 16.3 0.4
99 3 3 -1 26.738 53.476 0.251 7.49 4 11.2 0.2
100 0 6 1 26.868 53.735 0.253 7.41 4 7.0 0.1
101 3 3 -3 27.119 54.237 0.255 7.25 4 61.0 5.3
102 3 3 0 27.119 54.238 0.255 7.25 4 40.3 2.3
103 1 5 -5 27.356 54.713 0.257 7.11 4 52.9 3.9
104 1 5 4 27.357 54.714 0.257 7.11 4 19.2 0.5
105 3 1 -6 27.368 54.736 0.257 7.1 4 51.0 3.7
106 3 1 3 27.369 54.739 0.257 7.1 4 21.4 0.6
107 0 6 2 27.436 54.872 0.258 7.06 4 116.9 19.1
108 1 1 -9 27.724 55.449 0.26 6.9 4 48.6 3.2
109 1 1 8 27.725 55.451 0.26 6.9 4 81.6 9.1
110 1 3 -8 27.851 55.702 0.261 6.83 4 38.5 2.0
111 1 3 7 27.852 55.704 0.261 6.83 4 37.3 1.9
112 3 3 -4 27.87 55.74 0.261 6.82 4 105.0 14.8
113 3 3 1 27.871 55.742 0.261 6.82 4 118.7 19.0
114 0 4 7 28.053 56.105 0.263 6.72 4 12.3 0.2
115 2 2 -8 28.058 56.115 0.263 6.71 4 0.9 0.0
116 2 2 6 28.059 56.118 0.263 6.71 4 8.2 0.1
117 2 4 -6 28.246 56.493 0.265 6.61 4 24.5 0.8
118 2 4 4 28.247 56.495 0.265 6.61 4 23.0 0.7
119 0 6 3 28.366 56.732 0.266 6.55 4 9.2 0.1
120 3 3 -5 28.973 57.945 0.271 6.24 4 115.2 16.4
121 3 3 2 28.974 57.947 0.271 6.24 4 125.6 19.4
122 1 5 -6 29.201 58.401 0.273 6.13 4 15.6 0.3
123 1 5 5 29.201 58.402 0.273 6.13 4 17.7 0.4
124 3 1 -7 29.211 58.423 0.273 6.13 4 10.5 0.1
125 3 1 4 29.213 58.426 0.273 6.13 4 15.0 0.3
126 0 2 9 29.328 58.656 0.274 6.07 4 22.3 0.6
127 0 6 4 29.636 59.273 0.276 5.93 4 126.1 18.6
128 2 4 -7 30.232 60.464 0.281 5.67 4 3.4 0.0
129 2 4 5 30.233 60.467 0.281 5.67 4 2.8 0.0
130 3 3 -6 30.403 60.806 0.283 5.6 4 67.3 5.0
131 3 3 3 30.404 60.809 0.283 5.6 4 30.7 1.0
132 1 3 -9 30.737 61.474 0.286 5.47 4 15.7 0.3
133 1 3 8 30.738 61.476 0.286 5.47 4 15.7 0.3
134 0 4 8 30.752 61.503 0.286 5.46 4 35.7 1.4
135 2 2 -9 30.756 61.513 0.286 5.46 4 48.1 2.5
136 2 2 7 30.758 61.516 0.286 5.46 4 25.2 0.7
137 1 1 -10 30.968 61.935 0.288 5.38 4 58.0 3.6
138 1 1 9 30.969 61.937 0.288 5.38 4 95.4 9.7
139 0 0 10 31.212 62.424 0.29 5.29 2 28.4 0.4
140 0 6 5 31.222 62.444 0.29 5.28 4 49.7 2.6
141 2 6 -1 31.231 62.461 0.29 5.28 4 1232.5 1584.2
142 4 0 -2 31.247 62.494 0.29 5.27 2 1230.8 789.0
143 1 5 -7 31.322 62.644 0.291 5.25 4 13.8 0.2
144 1 5 6 31.323 62.645 0.291 5.25 4 20.6 0.4
145 3 1 -8 31.332 62.664 0.291 5.24 4 14.7 0.2
146 3 1 5 31.334 62.668 0.291 5.24 4 21.1 0.5
147 2 6 -2 31.404 62.808 0.291 5.22 4 5.9 0.0
148 2 6 0 31.404 62.808 0.291 5.22 4 24.1 0.6
149 2 6 -3 31.92 63.841 0.296 5.03 4 25.2 0.6
150 2 6 1 31.921 63.841 0.296 5.03 4 18.5 0.3
151 4 0 -4 31.936 63.873 0.296 5.03 2 30.6 0.5
152 4 0 0 31.937 63.874 0.296 5.03 2 16.9 0.1
153 3 3 -7 32.137 64.274 0.297 4.96 4 46.0 2.1
154 3 3 4 32.139 64.277 0.297 4.96 4 54.8 2.9
155 2 0 -10 32.252 64.504 0.298 4.92 2 21.7 0.2
156 2 0 8 32.254 64.507 0.298 4.92 2 18.5 0.2
157 2 4 -8 32.483 64.966 0.3 4.85 4 31.4 0.9
158 2 4 6 32.485 64.969 0.3 4.85 4 20.7 0.4
159 0 2 10 32.642 65.283 0.302 4.8 4 75.7 5.4
160 4 2 -2 32.676 65.352 0.302 4.78 4 2.8 0.0
161 1 7 -1 32.698 65.396 0.302 4.78 4 30.8 0.9
162 1 7 0 32.698 65.396 0.302 4.78 4 22.4 0.5
163 3 5 -2 32.709 65.418 0.302 4.77 4 25.7 0.6
164 3 5 -1 32.709 65.418 0.302 4.77 4 28.4 0.8
165 2 6 -4 32.771 65.543 0.303 4.75 4 15.0 0.2
166 2 6 2 32.772 65.544 0.303 4.75 4 14.5 0.2
167 4 2 -3 32.845 65.689 0.303 4.73 4 17.3 0.3
168 4 2 -1 32.845 65.69 0.303 4.73 4 11.8 0.1
169 1 7 -2 33.036 66.071 0.305 4.67 4 21.6 0.4
170 1 7 1 33.036 66.072 0.305 4.67 4 9.4 0.1
171 3 5 -3 33.046 66.092 0.305 4.67 4 11.0 0.1
172 3 5 0 33.047 66.093 0.305 4.67 4 20.8 0.4
173 0 6 6 33.1 66.2 0.305 4.65 4 5.7 0.0
174 4 2 -4 33.349 66.698 0.307 4.58 4 28.2 0.7
175 4 2 0 33.35 66.7 0.307 4.58 4 31.1 0.9
176 0 4 9 33.653 67.306 0.31 4.49 4 360.8 115.5
177 2 2 -10 33.658 67.315 0.31 4.49 4 360.4 115.3
178 2 2 8 33.659 67.319 0.31 4.49 4 362.4 116.5
179 1 5 -8 33.699 67.398 0.31 4.48 4 44.4 1.7
180 1 5 7 33.7 67.399 0.31 4.48 4 7.1 0.0
181 1 7 -3 33.705 67.411 0.31 4.48 4 28.1 0.7
182 1 7 2 33.706 67.411 0.31 4.48 4 31.3 0.9
183 3 1 -9 33.709 67.417 0.31 4.48 4 47.0 2.0
184 3 1 6 33.711 67.422 0.31 4.48 4 8.1 0.1
185 3 5 -4 33.716 67.432 0.31 4.48 4 25.6 0.6
186 3 5 1 33.716 67.433 0.31 4.48 4 30.6 0.8
187 1 3 -10 33.806 67.611 0.311 4.45 4 17.1 0.3
188 1 3 9 33.807 67.613 0.311 4.45 4 20.0 0.4
189 2 6 -5 33.944 67.888 0.312 4.41 4 12.8 0.1
190 2 6 3 33.945 67.889 0.312 4.41 4 8.2 0.1
191 4 0 -6 33.959 67.918 0.312 4.41 2 18.7 0.2
192 4 0 2 33.961 67.921 0.312 4.41 2 13.7 0.1
193 3 3 -8 34.154 68.308 0.314 4.36 4 45.2 1.8
194 3 3 5 34.156 68.312 0.314 4.36 4 53.2 2.4
195 4 2 -5 34.181 68.363 0.314 4.35 4 5.5 0.0
196 4 2 1 34.183 68.365 0.314 4.35 4 8.9 0.1
197 1 1 -11 34.356 68.712 0.315 4.3 4 68.4 4.0
198 1 1 10 34.357 68.714 0.315 4.3 4 25.2 0.5
199 1 7 -4 34.698 69.397 0.318 4.22 4 33.8 1.0
200 1 7 3 34.699 69.397 0.318 4.22 4 18.1 0.3
201 3 5 -5 34.708 69.417 0.318 4.22 4 15.1 0.2
202 3 5 2 34.709 69.419 0.318 4.22 4 38.1 1.2
203 2 4 -9 34.983 69.965 0.32 4.15 4 40.7 1.4
204 2 4 7 34.984 69.968 0.32 4.15 4 42.6 1.5
205 0 6 7 35.253 70.505 0.323 4.09 4 70.2 4.0
206 4 2 -6 35.331 70.662 0.323 4.07 4 20.2 0.3
207 4 2 2 35.333 70.665 0.323 4.07 4 21.7 0.4
208 2 6 -6 35.424 70.847 0.324 4.05 4 15.9 0.2
209 2 6 4 35.424 70.849 0.324 4.05 4 6.9 0.0
210 1 7 -5 36.003 72.005 0.329 3.92 4 13.5 0.1
211 1 7 4 36.003 72.006 0.329 3.92 4 34.5 0.9
212 3 5 -6 36.012 72.025 0.329 3.92 4 29.5 0.7
213 3 5 3 36.014 72.027 0.329 3.92 4 17.1 0.2
214 0 2 11 36.111 72.221 0.329 3.9 4 90.0 6.2
215 1 5 -9 36.319 72.639 0.331 3.85 4 27.9 0.6
216 1 5 8 36.32 72.64 0.331 3.85 4 50.8 2.0
217 3 1 -10 36.329 72.657 0.331 3.85 4 23.8 0.4
218 3 1 7 36.331 72.662 0.331 3.85 4 53.2 2.2
219 3 3 -9 36.438 72.876 0.332 3.83 4 94.2 6.7
220 3 3 6 36.44 72.881 0.332 3.83 4 17.1 0.2
221 0 4 10 36.758 73.515 0.335 3.77 4 23.9 0.4
222 2 2 -11 36.762 73.523 0.335 3.77 4 15.0 0.2
223 2 2 9 36.764 73.527 0.335 3.76 4 36.6 1.0
224 0 8 0 36.77 73.54 0.335 3.76 2 512.1 97.5
225 4 2 -7 36.786 73.572 0.335 3.76 4 17.2 0.2
226 4 2 3 36.788 73.576 0.335 3.76 4 17.3 0.2
227 4 4 -2 36.79 73.58 0.335 3.76 4 509.7 192.9
228 0 8 1 36.93 73.86 0.336 3.73 4 10.0 0.1
229 4 4 -3 36.95 73.9 0.336 3.73 4 8.3 0.1
230 4 4 -1 36.95 73.901 0.336 3.73 4 18.9 0.3
231 1 3 -11 37.064 74.129 0.337 3.71 4 19.5 0.3
232 1 3 10 37.065 74.131 0.337 3.71 4 23.4 0.4
233 2 6 -7 37.197 74.394 0.338 3.68 4 313.6 71.6
234 2 6 5 37.198 74.396 0.338 3.68 4 312.8 71.2
235 4 0 -8 37.212 74.423 0.338 3.68 2 312.9 35.6
236 4 0 4 37.214 74.428 0.338 3.68 2 311.0 35.1
237 0 8 2 37.409 74.819 0.34 3.65 4 20.5 0.3
238 4 4 -4 37.429 74.858 0.34 3.64 4 23.2 0.4
239 4 4 0 37.43 74.86 0.34 3.64 4 22.8 0.4
240 1 7 -6 37.607 75.213 0.341 3.61 4 10.3 0.1
241 1 7 5 37.607 75.214 0.341 3.61 4 15.0 0.2
242 3 5 -7 37.616 75.232 0.341 3.61 4 14.4 0.1
243 3 5 4 37.618 75.235 0.341 3.61 4 5.8 0.0
244 0 6 8 37.668 75.336 0.342 3.6 4 107.9 8.3
245 2 4 -10 37.723 75.446 0.342 3.59 4 17.9 0.2
246 2 4 8 37.725 75.449 0.342 3.59 4 19.0 0.3
247 1 1 -12 37.912 75.824 0.343 3.56 4 70.0 3.4
248 1 1 11 37.913 75.826 0.343 3.56 4 70.5 3.5
249 0 8 3 38.204 76.407 0.346 3.51 4 349.6 84.7
250 4 4 -5 38.223 76.446 0.346 3.51 4 346.4 83.1
251 4 4 1 38.224 76.448 0.346 3.51 4 351.4 85.6
252 0 0 12 38.451 76.903 0.348 3.47 2 1108.6 421.4
253 4 2 -8 38.536 77.071 0.348 3.46 4 2.7 0.0
254 4 2 4 38.538 77.076 0.348 3.46 4 3.2 0.0
255 2 0 -12 38.774 77.548 0.35 3.42 2 21.4 0.2
256 2 0 10 38.776 77.552 0.35 3.42 2 27.6 0.3
257 3 3 -10 38.983 77.965 0.352 3.39 4 78.4 4.1
258 3 3 7 38.985 77.97 0.352 3.39 4 108.8 7.9
259 1 5 -10 39.181 78.362 0.353 3.36 4 22.3 0.3
260 1 5 9 39.182 78.364 0.353 3.36 4 53.7 1.9
261 3 1 -11 39.19 78.38 0.353 3.36 4 21.8 0.3
262 3 1 8 39.193 78.385 0.353 3.36 4 56.4 2.1
263 2 6 -8 39.255 78.51 0.354 3.35 4 7.2 0.0
264 2 6 6 39.256 78.512 0.354 3.35 4 18.9 0.2
265 0 8 4 39.307 78.614 0.354 3.35 4 14.7 0.1
266 4 4 -6 39.326 78.652 0.354 3.34 4 19.3 0.2
267 4 4 2 39.327 78.655 0.354 3.34 4 5.3 0.0
268 1 7 -7 39.501 79.002 0.356 3.32 4 32.7 0.7
269 1 7 6 39.502 79.003 0.356 3.32 4 29.0 0.6
270 3 5 -8 39.51 79.02 0.356 3.32 4 29.0 0.6
271 3 5 5 39.512 79.024 0.356 3.32 4 34.4 0.8
272 0 2 12 39.762 79.524 0.358 3.29 4 0.6 0.0
273 0 4 11 40.078 80.156 0.36 3.25 4 3.6 0.0
274 2 2 -12 40.082 80.163 0.36 3.24 4 13.2 0.1
275 2 2 10 40.084 80.167 0.36 3.24 4 1.9 0.0
276 0 6 9 40.343 80.686 0.362 3.21 4 18.4 0.2
277 1 3 -12 40.532 81.065 0.363 3.19 4 11.8 0.1
278 1 3 11 40.533 81.067 0.363 3.19 4 12.7 0.1
279 4 2 -9 40.573 81.146 0.364 3.19 4 33.3 0.7
280 4 2 5 40.575 81.151 0.364 3.19 4 17.9 0.2
281 2 4 -11 40.708 81.416 0.365 3.17 4 38.1 0.9
282 2 4 9 40.71 81.42 0.365 3.17 4 38.9 0.9
283 0 8 5 40.713 81.426 0.365 3.17 4 7.9 0.0
284 2 8 -1 40.721 81.442 0.365 3.17 4 8.5 0.0
285 4 4 -7 40.732 81.464 0.365 3.17 4 23.5 0.3
286 4 4 3 40.734 81.467 0.365 3.17 4 11.5 0.1
287 3 7 -2 40.766 81.532 0.365 3.16 4 19.9 0.2
288 3 7 -1 40.766 81.532 0.365 3.16 4 15.7 0.2
289 5 1 -3 40.785 81.571 0.365 3.16 4 14.2 0.1
290 5 1 -2 40.786 81.571 0.365 3.16 4 14.5 0.1
291 2 8 -2 40.876 81.753 0.366 3.15 4 11.2 0.1
292 2 8 0 40.877 81.753 0.366 3.15 4 5.3 0.0
293 3 7 -3 41.077 82.153 0.367 3.13 4 61.0 2.3
294 3 7 0 41.077 82.154 0.367 3.13 4 49.3 1.5
295 5 1 -4 41.096 82.192 0.367 3.13 4 65.0 2.6
296 5 1 -1 41.097 82.194 0.367 3.13 4 51.0 1.6
297 2 8 -3 41.342 82.684 0.369 3.1 4 123.8 9.4
298 2 8 1 41.343 82.685 0.369 3.1 4 126.2 9.8
299 2 6 -9 41.593 83.186 0.371 3.08 4 36.0 0.8
300 2 6 7 41.595 83.189 0.371 3.08 4 24.1 0.4
301 4 0 -10 41.607 83.214 0.371 3.08 2 41.3 0.5
302 4 0 6 41.61 83.22 0.371 3.08 2 18.6 0.1
303 1 1 -13 41.669 83.339 0.372 3.07 4 62.8 2.4
304 1 1 12 41.67 83.341 0.372 3.07 4 61.9 2.3
305 1 7 -8 41.681 83.362 0.372 3.07 4 13.6 0.1
306 1 7 7 41.682 83.364 0.372 3.07 4 34.7 0.7
307 3 5 -9 41.69 83.381 0.372 3.07 4 37.8 0.9
308 3 5 6 41.692 83.385 0.372 3.07 4 16.3 0.2
309 3 7 -4 41.697 83.394 0.372 3.07 4 109.9 7.3
310 3 7 1 41.698 83.395 0.372 3.07 4 118.1 8.4
311 5 1 -5 41.716 83.432 0.372 3.06 4 110.5 7.4
312 5 1 0 41.717 83.435 0.372 3.06 4 122.4 9.1
313 3 3 -11 41.789 83.579 0.373 3.06 4 86.0 4.5
314 3 3 8 41.792 83.584 0.373 3.06 4 110.9 7.4
315 2 8 -4 42.116 84.233 0.375 3.03 4 6.8 0.0
316 2 8 2 42.117 84.234 0.375 3.03 4 11.4 0.1
317 1 5 -11 42.294 84.588 0.376 3.01 4 59.3 2.1
318 1 5 10 42.295 84.59 0.376 3.01 4 25.5 0.4
319 3 1 -12 42.303 84.606 0.376 3.01 4 54.7 1.8
320 3 1 9 42.306 84.611 0.376 3.01 4 27.3 0.4
321 0 8 6 42.418 84.836 0.377 3.0 4 847.5 425.7
322 4 4 -8 42.436 84.873 0.377 3.0 4 847.3 425.3
323 4 4 4 42.439 84.877 0.377 3.0 4 846.8 424.8
324 3 7 -5 42.625 85.249 0.379 2.98 4 108.7 7.0
325 3 7 2 42.625 85.251 0.379 2.98 4 113.2 7.6
326 5 1 -6 42.644 85.287 0.379 2.98 4 110.9 7.2
327 5 1 1 42.645 85.29 0.379 2.98 4 118.1 8.2
328 4 2 -10 42.896 85.793 0.38 2.96 4 55.7 1.8
329 4 2 6 42.899 85.798 0.381 2.96 4 55.2 1.8
330 2 8 -5 43.197 86.394 0.383 2.94 4 111.2 7.2
331 2 8 3 43.198 86.396 0.383 2.94 4 111.4 7.2
332 0 6 10 43.286 86.571 0.383 2.93 4 95.4 5.3
333 4 6 -2 43.317 86.633 0.383 2.93 4 7.0 0.0
334 1 9 -1 43.337 86.674 0.384 2.93 4 12.7 0.1
335 1 9 0 43.337 86.674 0.384 2.93 4 22.5 0.3
336 5 3 -3 43.366 86.732 0.384 2.93 4 11.3 0.1
337 5 3 -2 43.366 86.733 0.384 2.93 4 26.4 0.4
338 4 6 -3 43.471 86.941 0.385 2.92 4 11.9 0.1
339 4 6 -1 43.471 86.942 0.385 2.92 4 6.6 0.0
340 0 2 13 43.637 87.275 0.386 2.91 4 82.0 3.9
341 0 4 12 43.64 87.281 0.386 2.91 4 476.7 130.5
342 2 2 -13 43.644 87.288 0.386 2.91 4 477.4 130.9
343 1 9 -2 43.645 87.29 0.386 2.91 4 30.7 0.5
344 1 9 1 43.645 87.291 0.386 2.91 4 41.7 1.0
345 2 2 11 43.646 87.292 0.386 2.91 4 476.3 130.3
346 5 3 -4 43.674 87.348 0.386 2.91 4 36.3 0.8
347 5 3 -1 43.675 87.349 0.386 2.91 4 42.6 1.0
348 3 7 -6 43.858 87.715 0.387 2.89 4 44.7 1.1
349 3 7 3 43.859 87.718 0.387 2.89 4 36.6 0.8
350 5 1 -7 43.877 87.753 0.387 2.89 4 43.8 1.1
351 5 1 2 43.879 87.757 0.387 2.89 4 40.6 0.9
352 4 6 -4 43.933 87.865 0.388 2.89 4 84.9 4.1
353 4 6 0 43.933 87.867 0.388 2.89 4 86.7 4.3
354 2 4 -12 43.955 87.91 0.388 2.89 4 74.5 3.2
355 2 4 10 43.957 87.914 0.388 2.89 4 76.8 3.4
356 1 7 -9 44.15 88.301 0.389 2.88 4 62.4 2.2
357 1 7 8 44.151 88.302 0.389 2.88 4 44.7 1.1
358 3 5 -10 44.159 88.318 0.389 2.87 4 40.4 0.9
359 3 5 7 44.162 88.323 0.389 2.87 4 59.0 2.0
360 2 6 -10 44.217 88.433 0.39 2.87 4 12.4 0.1
361 2 6 8 44.218 88.437 0.39 2.87 4 10.8 0.1
362 1 3 -13 44.243 88.486 0.39 2.87 4 7.6 0.0
363 1 3 12 44.244 88.488 0.39 2.87 4 9.7 0.1
364 1 9 -3 44.261 88.522 0.39 2.87 4 83.0 3.9
365 1 9 2 44.261 88.522 0.39 2.87 4 84.9 4.1
366 5 3 -5 44.29 88.579 0.39 2.87 4 85.0 4.1
367 5 3 0 44.291 88.581 0.39 2.87 4 89.4 4.5
368 0 8 7 44.422 88.843 0.391 2.86 4 15.0 0.1
369 4 4 -9 44.44 88.88 0.391 2.86 4 12.8 0.1
370 4 4 5 44.442 88.885 0.391 2.86 4 23.0 0.3
371 2 8 -6 44.583 89.166 0.392 2.85 4 10.8 0.1
372 2 8 4 44.584 89.168 0.392 2.85 4 5.0 0.0
373 4 6 -5 44.702 89.404 0.393 2.84 4 2.3 0.0
374 4 6 1 44.703 89.406 0.393 2.84 4 12.8 0.1
375 3 3 -12 44.873 89.746 0.394 2.83 4 39.5 0.9
376 3 3 9 44.876 89.752 0.394 2.83 4 18.0 0.2
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 2 2 -1 17.424 34.848 2.98709 3018.9 48.6 49.5 5.7
2 0 0 6 18.115 36.23 2.87678 351.0 5.7 5.7 5.7
3 2 2 -4 19.718 39.435 2.65115 1980.7 31.9 32.3 5.7
4 3 1 1 24.635 49.269 2.14587 67.5 1.1 1.1 5.7
5 0 4 6 25.567 51.135 2.07256 6208.1 100.0 100.0 5.8
6 4 0 -2 31.247 62.494 1.72433 2375.7 38.3 37.7 5.8
7 2 2 8 33.659 67.319 1.61381 347.3 5.6 5.5 5.9
8 4 4 -2 36.79 73.58 1.49354 290.8 4.7 4.5 6.0
9 2 6 -7 37.197 74.394 1.47952 213.4 3.4 3.3 6.0
10 4 4 1 38.224 76.448 1.44561 253.4 4.1 3.9 6.0
11 0 0 12 38.451 76.903 1.43839 421.4 6.8 6.5 6.0
12 0 8 6 42.418 84.836 1.32604 1275.8 20.6 19.4 6.1
13 2 2 11 43.646 87.292 1.29594 398.1 6.4 6.0 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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