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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PROUSTITE
1, t-pyrargyrite, f-proustite, s-proustite
Ag(3)AsS(3)
Hexagonal R 3c Z = 6
R3c
23 .5 .1991
Ref.Str.:
Wyckoff R.W.G. (1963)
* Crystal Structures, 2, 509-510
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.8 alpha = 90.0
b = 10.8 beta = 90.0
c = 8.69 gamma = 120.0
Unit cell volume (cub. angs.) = 877.8
Molar volume ( cub.cm/mol.) = 88.12
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 0.0 As = 1.00
2 0.246 0.298 0.235 0.0 Ag = 1.00
3 0.22 0.095 0.385 0.0 S = 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 0.246 0.298 0.235
3 3 0.22 0.095 0.385
4 2 0.702 0.948 0.235
5 2 0.052 0.754 0.235
6 3 0.905 0.125 0.385
7 3 0.875 0.78 0.385
8 1 0.6667 0.3333 0.3333
9 1 0.3333 0.6667 0.6667
10 2 0.3687 0.2813 0.5683
11 2 0.3853 0.4207 0.9017
12 3 0.5717 0.4583 0.7183
13 3 0.2083 0.4467 0.0517
14 2 0.7187 0.0873 0.5683
15 2 0.5793 0.9647 0.9017
16 2 0.9127 0.6313 0.5683
17 2 0.0353 0.6146 0.9017
18 3 0.5417 0.1133 0.7183
19 3 0.5533 0.7617 0.0517
20 3 0.8867 0.4283 0.7183
21 3 0.2383 0.7917 0.0517
22 1 0.0 0.0 0.5
23 2 0.246 0.948 0.735
24 3 0.22 0.125 0.885
25 2 0.702 0.754 0.735
26 2 0.052 0.298 0.735
27 3 0.905 0.78 0.885
28 3 0.875 0.095 0.885
29 1 0.6667 0.3333 0.8333
30 1 0.3333 0.6667 0.1667
31 2 0.3687 0.0873 0.0683
32 2 0.3853 0.9647 0.4017
33 3 0.5717 0.1133 0.2183
34 3 0.2083 0.7617 0.5517
35 2 0.7187 0.6313 0.0683
36 2 0.5793 0.6147 0.4017
37 2 0.9127 0.2813 0.0683
38 2 0.0353 0.4207 0.4017
39 3 0.5417 0.4283 0.2183
40 3 0.5533 0.7917 0.5517
41 3 0.8867 0.4583 0.2183
42 3 0.2383 0.4467 0.5517
X-ray density (g/cm cub.) = 5.61
MU (1/cm) = 968.579 Mass attenuation coefficient (cm**2/g) = 172.555
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 As 3.012 3
2.2932 3
2.2932 3
2.2932 3
2 Ag 3.54 6
2.4431 3
3.4456 3
2.4361 3
3.5065 3
2.7757 3
3.2079 3
3 S 4.368 8
3.575 3
3.575 3
4.3571 3
4.3571 3
3.9761 3
3.8235 3
3.8236 3
3.9762 3
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 1 1 0 8.201 16.402 0.093 95.35 6 139.7 1448.5
2 1 0 -2 11.272 22.545 0.127 49.45 6 60.9 142.6
3 2 1 1 13.605 27.211 0.153 33.3 12 345.9 6203.6
4 2 0 2 14.004 28.008 0.157 31.32 6 388.6 3683.0
5 3 0 0 14.304 28.608 0.16 29.94 6 368.1 3158.6
6 2 1 -2 16.314 32.628 0.182 22.57 12 398.5 5583.5
7 2 2 0 16.576 33.152 0.185 21.8 6 94.6 151.8
8 1 1 3 17.563 35.127 0.196 19.22 12 483.9 7011.5
9 3 1 -1 18.052 36.105 0.201 18.1 12 456.7 5880.9
10 3 1 2 20.233 40.465 0.224 14.07 12 268.3 1577.3
11 1 0 4 21.346 42.692 0.236 12.48 6 197.9 380.7
12 3 2 1 21.701 43.402 0.24 12.03 12 328.3 2018.2
13 4 0 -2 21.968 43.937 0.243 11.7 6 173.1 273.1
14 4 1 0 22.173 44.346 0.245 11.46 12 172.0 527.8
15 2 2 3 22.955 45.909 0.253 10.6 12 141.4 330.1
16 2 0 -4 23.014 46.027 0.254 10.54 6 262.9 567.0
17 3 2 -2 23.601 47.202 0.26 9.95 12 447.8 3108.0
18 2 1 4 24.592 49.185 0.27 9.06 12 239.9 812.5
19 3 3 0 25.336 50.673 0.278 8.47 6 176.4 205.1
20 4 2 -1 26.405 52.809 0.289 7.71 12 289.0 1002.4
21 5 0 2 26.636 53.272 0.291 7.56 6 461.3 1252.1
22 4 1 -3 27.495 54.991 0.3 7.03 12 146.6 235.4
23 4 1 3 27.495 54.991 0.3 7.03 12 160.2 281.0
24 3 1 -4 27.547 55.094 0.3 7.0 12 422.1 1942.5
25 5 1 1 27.841 55.683 0.303 6.83 12 118.5 149.5
26 4 2 2 28.064 56.129 0.305 6.71 12 346.9 1257.9
27 4 0 4 28.945 57.891 0.314 6.26 6 444.1 961.1
28 5 1 -2 29.447 58.894 0.319 6.02 12 257.4 621.3
29 2 1 -5 29.595 59.19 0.321 5.95 12 276.5 708.5
30 6 0 0 29.613 59.225 0.321 5.94 6 536.2 1330.7
31 3 3 3 30.253 60.507 0.327 5.67 12 102.1 92.0
32 3 2 4 30.302 60.604 0.328 5.65 12 230.4 466.7
33 4 3 1 30.579 61.159 0.33 5.53 12 292.6 737.7
34 5 2 0 30.951 61.903 0.334 5.39 12 335.3 942.9
35 4 3 -2 32.1 64.199 0.345 4.97 12 165.2 211.3
36 0 0 6 32.13 64.26 0.345 4.96 2 589.1 447.0
37 3 1 5 32.241 64.481 0.346 4.93 12 348.6 932.0
38 5 0 -4 32.915 65.83 0.353 4.71 6 231.0 195.7
39 6 1 -1 33.18 66.36 0.355 4.63 12 173.8 217.9
40 1 1 6 33.411 66.821 0.357 4.56 12 320.8 731.4
41 4 2 -4 34.181 68.361 0.365 4.35 12 286.8 557.3
42 6 1 2 34.638 69.277 0.369 4.23 12 130.7 112.7
43 3 2 -5 34.774 69.548 0.37 4.2 12 258.4 436.7
44 4 4 0 34.791 69.581 0.37 4.2 6 79.9 20.9
45 5 2 -3 35.38 70.759 0.376 4.06 12 284.7 512.1
46 5 2 3 35.38 70.759 0.376 4.06 12 257.6 419.3
47 5 1 4 35.424 70.849 0.376 4.05 12 145.6 133.5
48 5 3 -1 35.681 71.361 0.379 3.99 12 210.5 275.3
49 3 0 -6 35.904 71.808 0.381 3.94 6 134.8 55.7
50 3 0 6 35.904 71.808 0.381 3.94 6 47.0 6.8
51 6 2 1 36.902 73.805 0.39 3.74 12 220.0 281.9
52 5 3 2 37.095 74.189 0.392 3.7 12 111.2 71.4
53 7 0 -2 37.095 74.189 0.392 3.7 6 94.1 25.5
54 2 2 6 37.123 74.246 0.392 3.7 12 149.6 128.9
55 4 3 4 37.86 75.719 0.398 3.57 12 178.6 177.2
56 6 2 -2 38.299 76.599 0.402 3.5 12 38.8 8.2
57 4 2 5 38.43 76.86 0.403 3.47 12 260.6 367.6
58 7 1 0 38.446 76.891 0.404 3.47 12 280.2 424.5
59 4 4 3 39.013 78.027 0.409 3.39 12 166.8 146.8
60 5 1 -5 39.622 79.244 0.414 3.3 12 75.4 29.3
61 6 1 -4 40.243 80.486 0.419 3.22 12 222.1 247.8
62 5 4 1 40.489 80.977 0.421 3.2 12 231.9 267.6
63 4 1 -6 40.703 81.406 0.423 3.17 12 108.0 57.6
64 4 1 6 40.703 81.406 0.423 3.17 12 184.1 167.4
65 6 3 0 40.82 81.639 0.424 3.16 12 146.0 104.8
66 2 1 7 41.119 82.238 0.427 3.13 12 226.7 250.0
67 5 4 -2 41.852 83.703 0.433 3.05 12 438.0 912.0
68 4 3 -5 41.979 83.959 0.434 3.04 12 261.7 324.3
69 7 1 -3 42.551 85.103 0.439 2.99 12 410.2 783.6
70 7 1 3 42.551 85.103 0.439 2.99 12 421.0 825.4
71 5 3 -4 42.594 85.188 0.439 2.99 12 238.9 265.5
72 7 0 4 42.594 85.188 0.439 2.99 6 199.6 92.7
73 7 2 -1 42.837 85.674 0.441 2.97 12 41.2 7.9
74 8 0 2 43.022 86.044 0.443 2.95 6 219.9 111.1
75 3 3 6 43.049 86.099 0.443 2.95 12 153.2 107.9
76 3 1 -7 43.462 86.924 0.447 2.92 12 314.9 450.9
77 6 2 4 43.762 87.524 0.449 2.9 12 269.9 329.0
78 7 2 2 44.189 88.379 0.452 2.87 12 109.5 53.7
79 6 1 5 44.317 88.633 0.453 2.87 12 140.5 88.1
80 6 3 -3 44.886 89.772 0.458 2.83 12 115.8 59.2
81 6 3 3 44.886 89.772 0.458 2.83 12 116.9 60.4
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 1 1 0 8.201 16.402 5.4 1448.5 20.7 21.0 5.6
2 1 0 2 11.272 22.545 3.94055 142.6 2.0 2.1 5.6
3 2 1 1 13.605 27.211 3.27455 6203.6 88.5 89.1 5.6
4 2 0 2 14.004 28.008 3.18314 3683.0 52.5 52.8 5.6
5 3 0 0 14.304 28.608 3.11769 3158.6 45.0 45.3 5.6
6 2 1 2 16.314 32.628 2.74217 5583.5 79.6 79.8 5.6
7 2 2 0 16.576 33.152 2.7 151.8 2.2 2.2 5.6
8 1 1 3 17.563 35.127 2.5526 7011.5 100.0 100.0 5.7
9 3 1 1 18.052 36.105 2.48569 5880.9 83.9 83.8 5.7
10 3 1 2 20.233 40.465 2.22732 1577.3 22.5 22.4 5.7
11 1 0 4 21.346 42.692 2.11616 380.7 5.4 5.4 5.7
12 3 2 1 21.701 43.402 2.08318 2018.2 28.8 28.6 5.7
13 4 0 2 21.968 43.937 2.05904 273.1 3.9 3.9 5.7
14 4 1 0 22.173 44.346 2.04101 527.8 7.5 7.5 5.7
15 2 2 3 22.955 45.909 1.97506 330.1 4.7 4.7 5.7
16 2 0 4 23.014 46.027 1.97028 567.0 8.1 8.0 5.7
17 3 2 2 23.601 47.202 1.92393 3108.0 44.3 43.8 5.7
18 2 1 4 24.592 49.185 1.85092 812.5 11.6 11.4 5.7
19 3 3 0 25.336 50.673 1.8 205.1 2.9 2.9 5.8
20 4 2 1 26.405 52.809 1.7321 1002.4 14.3 14.0 5.8
21 5 0 2 26.636 53.272 1.71815 1252.1 17.9 17.5 5.8
22 4 1 3 27.495 54.991 1.66844 516.4 7.4 7.2 5.8
23 3 1 4 27.547 55.094 1.66555 1942.5 27.7 27.1 5.8
24 5 1 1 27.841 55.683 1.64933 149.5 2.1 2.1 5.8
25 4 2 2 28.064 56.129 1.63727 1257.9 17.9 17.5 5.8
26 4 0 4 28.945 57.891 1.59157 961.1 13.7 13.4 5.8
27 5 1 2 29.447 58.894 1.56684 621.3 8.9 8.6 5.8
28 6 0 0 29.613 59.225 1.55885 2039.1 29.1 28.3 5.8
29 3 3 3 30.253 60.507 1.52886 92.0 1.3 1.3 5.8
30 3 2 4 30.302 60.604 1.52664 466.7 6.7 6.5 5.8
31 4 3 1 30.579 61.159 1.51412 737.7 10.5 10.2 5.8
32 5 2 0 30.951 61.903 1.49769 942.9 13.4 13.0 5.8
33 4 3 2 32.1 64.199 1.44955 211.3 3.0 2.9 5.9
34 0 0 6 32.13 64.26 1.44833 447.0 6.4 6.2 5.9
35 3 1 5 32.241 64.481 1.44389 932.0 13.3 12.8 5.9
36 5 0 4 32.915 65.83 1.41754 195.7 2.8 2.7 5.9
37 6 1 1 33.18 66.36 1.4075 217.9 3.1 3.0 5.9
38 1 1 6 33.411 66.821 1.39889 731.4 10.4 10.0 5.9
39 4 2 4 34.181 68.361 1.37109 557.3 7.9 7.6 5.9
40 6 1 2 34.638 69.277 1.35518 112.7 1.6 1.5 5.9
41 3 2 5 34.774 69.548 1.35055 457.6 6.5 6.2 5.9
42 5 2 3 35.38 70.759 1.33038 931.4 13.3 12.7 5.9
43 5 1 4 35.424 70.849 1.32892 133.5 1.9 1.8 5.9
44 5 3 1 35.681 71.361 1.32063 275.3 3.9 3.7 5.9
45 6 2 1 36.902 73.805 1.28283 281.9 4.0 3.8 6.0
46 2 2 6 37.123 74.246 1.2763 225.8 3.2 3.1 6.0
47 4 3 4 37.86 75.719 1.25508 177.2 2.5 2.4 6.0
48 7 1 0 38.446 76.891 1.23884 792.1 11.3 10.7 6.0
49 4 4 3 39.013 78.027 1.22363 146.8 2.1 2.0 6.0
50 6 1 4 40.243 80.486 1.19232 247.8 3.5 3.3 6.0
51 5 4 1 40.489 80.977 1.18633 267.6 3.8 3.6 6.1
52 4 1 6 40.703 81.406 1.18116 225.0 3.2 3.0 6.1
53 6 3 0 40.82 81.639 1.17838 104.8 1.5 1.4 6.1
54 2 1 7 41.119 82.238 1.17131 250.0 3.6 3.3 6.1
55 5 4 2 41.852 83.703 1.15449 912.0 13.0 12.1 6.1
56 4 3 5 41.979 83.959 1.15163 324.3 4.6 4.3 6.1
57 7 1 3 42.551 85.103 1.13905 1608.9 22.9 21.2 6.1
58 5 3 4 42.594 85.188 1.13813 358.1 5.1 4.7 6.1
59 8 0 2 43.022 86.044 1.12898 219.0 3.1 2.9 6.1
60 3 1 7 43.462 86.924 1.1198 450.9 6.4 5.9 6.1
61 6 2 4 43.762 87.524 1.11366 329.0 4.7 4.3 6.2
62 6 1 5 44.317 88.633 1.10257 88.1 1.3 1.2 6.2
63 6 3 3 44.886 89.772 1.09152 119.6 1.7 1.6 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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