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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POITEVINITE
1, f-gunningite
(Cu,Fe,Zn)SO(4).H(2)O
Monoclinic C 2/c Z = 4
C2/c
7 .4 .1994
Ref.Str.:
J. Leonhardt, R. Weiss (1957)
* Naturwissenschaften, 44, 338-339
Ref.Composition & Lattice:
Povarennih A.S.(1966)
* Kristallohim. klassif. miner. vidov (in Russia)
Reserv:
The coordinates of atoms are from kieserite. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.18 alpha = 90.0
b = 7.43 beta = 116.15
c = 7.64 gamma = 90.0
Unit cell volume (cub. angs.) = 365.86
Molar volume ( cub.cm/mol.) = 55.09
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.5 0.0 0.0 Cu = 0.78, Fe = 0.18, Zn = 0.04
2 0.0 0.158 0.25 0.0 S = 1.00
3 0.0 0.64 0.25 0.0 O = 1.00
4 0.113 0.273 0.167 0.0 O = 1.00
5 0.167 0.043 0.413 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.5 0.0
2 2 0.0 0.158 0.25
3 3 0.0 0.64 0.25
4 4 0.113 0.273 0.167
5 5 0.167 0.043 0.413
6 2 0.0 0.842 0.75
7 3 0.0 0.36 0.75
8 4 0.887 0.727 0.833
9 5 0.833 0.957 0.587
10 1 0.0 0.5 0.5
11 4 0.113 0.727 0.667
12 5 0.167 0.957 0.913
13 4 0.887 0.273 0.333
14 5 0.833 0.043 0.087
15 1 0.5 0.0 0.5
16 2 0.5 0.342 0.75
17 3 0.5 0.86 0.75
18 4 0.613 0.227 0.667
19 5 0.667 0.457 0.913
20 2 0.5 0.658 0.25
21 3 0.5 0.14 0.25
22 4 0.387 0.773 0.333
23 5 0.333 0.543 0.087
24 1 0.5 0.0 0.0
25 4 0.613 0.773 0.167
26 5 0.667 0.543 0.413
27 4 0.387 0.227 0.833
28 5 0.333 0.457 0.587
X-ray density (g/cm cub.) = 3.16
MU (1/cm) = 175.183 Mass attenuation coefficient (cm**2/g) = 55.382
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu ,Fe ,Zn 2.808 6
2.1749 3
2.0539 4
2.1749 3
2.0539 4
2.2045 5
2.2045 5
2 S 1.98 4
1.498 4
1.55 5
1.498 4
1.55 5
3 O 3.264 12
2.9915 4
3.2616 5
2.9912 4
2.9912 4
2.9915 4
3.2616 5
2.9611 5
2.7471 4
3.2267 5
2.7471 4
3.2267 5
2.9611 5
4 O 3.264 10
2.9915 3
2.4414 5
2.9912 3
3.1768 5
2.4608 4
2.5005 5
3.2267 5
2.7471 3
2.7828 5
3.1926 5
5 O 3.264 10
3.2616 3
2.4414 4
3.1768 4
2.5005 4
2.5864 5
2.9611 3
3.2267 4
3.2267 3
2.7828 4
3.1926 4
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 9.103 18.206 0.103 76.97 4 65.6 989.4
2 1 1 -1 9.246 18.492 0.104 74.55 4 60.4 812.5
3 0 2 0 11.967 23.933 0.135 43.64 2 64.7 272.7
4 1 1 1 12.852 25.705 0.144 37.56 4 68.1 521.1
5 0 0 2 12.982 25.963 0.146 36.78 2 14.7 11.9
6 1 1 -2 13.159 26.319 0.148 35.73 4 135.9 1971.0
7 0 2 1 13.639 27.279 0.153 33.12 4 73.4 533.7
8 2 0 0 13.829 27.658 0.155 32.17 2 153.3 1129.0
9 2 0 -2 14.211 28.422 0.159 30.36 2 7.0 2.3
10 2 2 -1 17.365 34.73 0.194 19.71 4 81.4 389.8
11 0 2 2 17.8 35.601 0.198 18.67 4 153.0 1305.8
12 1 1 2 18.354 36.709 0.204 17.45 4 50.9 135.1
13 2 2 0 18.447 36.894 0.205 17.26 4 41.4 88.4
14 1 1 -3 18.727 37.453 0.208 16.7 4 12.9 8.3
15 2 2 -2 18.744 37.488 0.209 16.67 4 40.6 81.9
16 1 3 0 19.462 38.925 0.216 15.34 4 84.4 326.7
17 1 3 -1 19.534 39.067 0.217 15.21 4 15.0 10.2
18 3 1 -1 19.95 39.9 0.221 14.52 4 22.9 22.8
19 3 1 -2 20.159 40.318 0.224 14.18 4 122.5 635.6
20 1 3 1 21.595 43.191 0.239 12.16 4 52.8 101.3
21 2 2 1 21.674 43.349 0.24 12.06 4 30.3 33.2
22 1 3 -2 21.791 43.583 0.241 11.92 4 74.0 194.8
23 3 1 0 21.915 43.83 0.242 11.76 4 111.0 432.9
24 2 2 -3 22.192 44.385 0.245 11.44 4 79.9 218.1
25 3 1 -3 22.492 44.984 0.248 11.1 4 3.0 0.3
26 2 0 2 23.179 46.358 0.255 10.37 2 9.6 1.4
27 0 2 3 23.306 46.612 0.257 10.24 4 36.2 40.1
28 2 0 -4 23.914 47.829 0.263 9.66 2 92.0 122.1
29 0 4 0 24.5 48.999 0.269 9.14 2 87.0 103.4
30 1 1 3 24.659 49.318 0.271 9.01 4 37.3 37.4
31 1 1 -4 25.071 50.141 0.275 8.67 4 101.9 269.1
32 4 0 -2 25.426 50.853 0.279 8.4 2 70.8 62.9
33 0 4 1 25.444 50.888 0.279 8.39 4 2.2 0.1
34 1 3 2 25.485 50.971 0.279 8.36 4 48.7 59.2
35 3 1 1 25.653 51.305 0.281 8.23 4 12.8 4.0
36 1 3 -3 25.773 51.546 0.282 8.15 4 7.3 1.3
37 2 2 2 26.416 52.831 0.289 7.7 4 145.9 489.6
38 3 1 -4 26.505 53.01 0.29 7.64 4 49.2 55.3
39 0 0 4 26.697 53.394 0.292 7.52 2 99.2 110.6
40 3 3 -1 26.737 53.473 0.292 7.49 4 12.3 3.4
41 3 3 -2 26.904 53.808 0.294 7.39 4 54.1 64.6
42 2 2 -4 27.085 54.171 0.296 7.27 4 79.9 138.7
43 2 4 -1 27.837 55.674 0.303 6.84 4 26.3 14.1
44 0 4 2 28.14 56.279 0.306 6.67 4 112.5 252.4
45 3 3 0 28.336 56.672 0.308 6.57 4 130.6 334.9
46 4 2 -2 28.476 56.953 0.309 6.49 4 88.9 153.3
47 4 0 0 28.559 57.117 0.31 6.45 2 85.1 69.8
48 2 4 0 28.597 57.194 0.311 6.43 4 35.1 23.7
49 2 4 -2 28.81 57.62 0.313 6.32 4 123.7 289.1
50 3 3 -3 28.817 57.633 0.313 6.32 4 45.9 39.7
51 4 2 -1 29.12 58.24 0.316 6.17 4 41.6 31.9
52 4 0 -4 29.406 58.811 0.319 6.04 2 167.4 252.8
53 4 2 -3 29.54 59.08 0.32 5.98 4 58.2 60.4
54 0 2 4 29.657 59.315 0.321 5.92 4 59.1 61.8
55 1 3 3 30.661 61.321 0.331 5.5 4 31.4 16.2
56 3 1 2 30.707 61.413 0.331 5.48 4 97.7 156.3
57 2 4 1 31.007 62.015 0.334 5.36 4 47.9 36.7
58 1 3 -4 31.017 62.035 0.334 5.36 4 130.2 271.5
59 4 2 0 31.405 62.81 0.338 5.22 4 72.9 82.9
60 2 4 -3 31.413 62.825 0.338 5.21 4 32.8 16.8
61 3 3 1 31.525 63.05 0.339 5.17 4 11.2 1.9
62 1 1 4 31.577 63.155 0.34 5.15 4 54.3 45.4
63 3 1 -5 31.769 63.539 0.342 5.09 4 16.0 3.9
64 1 1 -5 32.028 64.056 0.344 5.0 4 14.3 3.1
65 1 5 0 32.138 64.276 0.345 4.96 4 72.8 78.6
66 1 5 -1 32.188 64.375 0.346 4.94 4 14.8 3.2
67 4 2 -4 32.207 64.413 0.346 4.94 4 76.5 86.3
68 2 2 3 32.245 64.489 0.346 4.92 4 44.6 29.3
69 3 3 -4 32.275 64.551 0.347 4.91 4 90.9 121.3
70 0 4 3 32.298 64.596 0.347 4.91 4 56.2 46.3
71 2 2 -5 33.035 66.07 0.354 4.67 4 36.3 18.4
72 5 1 -2 33.21 66.419 0.356 4.62 4 57.3 45.4
73 5 1 -3 33.454 66.908 0.358 4.55 4 24.8 8.4
74 1 5 1 33.674 67.347 0.36 4.49 4 13.0 2.3
75 1 5 -2 33.819 67.639 0.361 4.45 4 92.3 113.2
76 5 1 -1 34.529 69.059 0.368 4.26 4 1.0 0.0
77 2 4 2 34.872 69.744 0.371 4.18 4 93.2 108.4
78 4 2 1 35.151 70.303 0.374 4.11 4 55.7 38.1
79 5 1 -4 35.247 70.493 0.375 4.09 4 54.1 35.7
80 2 4 -4 35.444 70.888 0.376 4.04 4 10.8 1.4
81 3 3 2 36.075 72.15 0.382 3.9 4 62.2 45.1
82 4 2 -5 36.288 72.575 0.384 3.86 4 46.2 24.6
83 2 0 4 36.49 72.979 0.386 3.82 2 161.8 149.3
84 4 4 -2 36.649 73.299 0.387 3.79 4 126.6 181.3
85 1 5 2 36.697 73.394 0.388 3.78 4 60.9 41.9
86 0 2 5 36.773 73.546 0.389 3.76 4 54.2 33.1
87 3 1 3 36.83 73.66 0.389 3.75 4 45.9 23.7
88 1 3 4 36.881 73.762 0.39 3.74 4 82.3 75.7
89 1 5 -3 36.931 73.862 0.39 3.73 4 43.2 20.8
90 3 3 -5 37.06 74.12 0.391 3.71 4 8.3 0.8
91 4 4 -1 37.215 74.43 0.393 3.68 4 64.4 45.6
92 1 3 -5 37.301 74.602 0.393 3.66 4 10.8 1.3
93 5 1 0 37.337 74.673 0.394 3.66 4 43.8 21.0
94 2 0 -6 37.424 74.847 0.394 3.64 2 43.3 10.2
95 4 4 -3 37.587 75.174 0.396 3.61 4 23.6 6.0
96 4 0 2 37.682 75.364 0.397 3.6 2 4.7 0.1
97 0 4 4 37.691 75.382 0.397 3.6 4 18.5 3.7
98 3 5 -1 37.724 75.448 0.397 3.59 4 49.1 25.9
99 3 5 -2 37.863 75.726 0.398 3.57 4 99.6 105.7
100 3 1 -6 38.085 76.17 0.4 3.53 4 53.7 30.4
101 5 3 -2 38.408 76.816 0.403 3.48 4 28.8 8.7
102 0 6 0 38.465 76.929 0.404 3.47 2 88.9 41.0
103 5 1 -5 38.494 76.988 0.404 3.47 4 48.2 24.1
104 5 3 -3 38.638 77.277 0.405 3.44 4 19.0 3.7
105 2 2 4 39.034 78.069 0.409 3.38 4 54.9 30.4
106 3 5 0 39.071 78.141 0.409 3.38 4 52.8 28.2
107 4 0 -6 39.157 78.313 0.41 3.37 2 9.4 0.4
108 0 6 1 39.204 78.409 0.41 3.36 4 23.8 5.7
109 1 1 5 39.207 78.414 0.41 3.36 4 16.8 2.8
110 4 4 0 39.261 78.522 0.411 3.35 4 10.1 1.0
111 3 5 -3 39.483 78.965 0.413 3.32 4 12.2 1.5
112 5 3 -1 39.656 79.313 0.414 3.3 4 4.3 0.2
113 1 1 -6 39.71 79.42 0.415 3.29 4 88.4 76.9
114 2 2 -6 39.949 79.898 0.417 3.26 4 90.9 80.4
115 4 4 -4 39.992 79.984 0.417 3.26 4 49.4 23.7
116 2 4 3 40.027 80.053 0.417 3.25 4 6.3 0.4
117 4 2 2 40.202 80.404 0.419 3.23 4 56.9 31.3
118 5 3 -4 40.34 80.68 0.42 3.21 4 73.8 52.3
119 6 0 -2 40.553 81.105 0.422 3.19 2 20.3 2.0
120 2 4 -5 40.754 81.508 0.424 3.17 4 55.8 29.5
121 1 5 3 41.093 82.185 0.427 3.13 4 21.2 4.2
122 6 0 -4 41.097 82.194 0.427 3.13 2 118.5 65.6
123 2 6 -1 41.15 82.3 0.427 3.12 4 2.7 0.1
124 0 6 2 41.403 82.806 0.429 3.1 4 36.3 12.2
125 1 5 -4 41.409 82.819 0.429 3.1 4 45.0 18.8
126 5 1 1 41.532 83.064 0.43 3.08 4 1.8 0.0
127 4 2 -6 41.653 83.306 0.431 3.07 4 107.9 106.8
128 2 6 0 41.788 83.576 0.433 3.06 4 99.7 90.8
129 3 3 3 41.86 83.721 0.433 3.05 4 1.2 0.0
130 3 5 1 41.863 83.726 0.433 3.05 4 31.9 9.3
131 2 6 -2 41.968 83.937 0.434 3.04 4 19.0 3.3
132 5 3 0 42.35 84.701 0.437 3.01 4 86.9 67.9
133 0 0 6 42.37 84.739 0.437 3.01 2 22.4 2.2
134 3 5 -4 42.539 85.079 0.439 2.99 4 43.6 17.0
135 6 2 -3 42.577 85.154 0.439 2.99 4 22.7 4.6
136 4 4 1 42.731 85.463 0.44 2.98 4 25.9 6.0
137 6 2 -2 43.032 86.064 0.443 2.95 4 98.9 86.2
138 3 3 -6 43.077 86.154 0.443 2.95 4 32.7 9.4
139 5 1 -6 43.11 86.219 0.444 2.95 4 84.4 62.7
140 5 3 -5 43.475 86.951 0.447 2.92 4 4.1 0.1
141 6 2 -4 43.571 87.143 0.447 2.91 4 17.6 2.7
142 4 4 -5 43.811 87.621 0.449 2.9 4 7.6 0.5
143 2 6 1 43.873 87.746 0.45 2.89 4 50.7 22.2
144 3 1 4 44.034 88.067 0.451 2.88 4 44.4 17.0
145 1 3 5 44.173 88.345 0.452 2.87 4 21.5 4.0
146 2 6 -3 44.232 88.464 0.453 2.87 4 9.1 0.7
147 0 4 5 44.275 88.55 0.453 2.87 4 29.3 7.4
148 1 3 -6 44.666 89.333 0.456 2.85 4 40.2 13.7
149 0 2 6 44.837 89.673 0.458 2.84 4 39.0 12.9
150 6 2 -1 44.933 89.866 0.458 2.83 4 43.9 16.3
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 9.103 18.206 4.86861 989.4 50.2 50.5 5.6
2 1 1 -1 9.246 18.492 4.79419 812.5 41.2 41.5 5.6
3 0 2 0 11.967 23.933 3.715 272.7 13.8 13.9 5.6
4 1 1 1 12.852 25.705 3.46288 521.1 26.4 26.5 5.6
5 1 1 -2 13.159 26.319 3.38347 1971.0 100.0 100.0 5.6
6 0 2 1 13.639 27.279 3.26652 533.7 27.1 27.1 5.6
7 2 0 0 13.829 27.658 3.22254 1129.0 57.3 57.2 5.6
8 2 2 -1 17.365 34.73 2.58087 389.8 19.8 19.6 5.7
9 0 2 2 17.8 35.601 2.51972 1305.8 66.3 65.7 5.7
10 1 1 2 18.354 36.709 2.44616 135.1 6.9 6.8 5.7
11 2 2 0 18.447 36.894 2.43431 88.4 4.5 4.4 5.7
12 2 2 -2 18.744 37.488 2.39709 90.2 4.6 4.5 5.7
13 1 3 0 19.462 38.925 2.31185 326.7 16.6 16.4 5.7
14 3 1 -1 19.95 39.9 2.25754 22.8 1.2 1.1 5.7
15 3 1 -2 20.159 40.318 2.2351 635.6 32.2 31.9 5.7
16 1 3 1 21.595 43.191 2.09286 101.3 5.1 5.1 5.7
17 2 2 1 21.674 43.349 2.0856 33.2 1.7 1.7 5.7
18 1 3 -2 21.791 43.583 2.07494 194.8 9.9 9.7 5.7
19 3 1 0 21.915 43.83 2.06382 432.9 22.0 21.6 5.7
20 2 2 -3 22.192 44.385 2.03929 218.1 11.1 10.9 5.7
21 0 2 3 23.306 46.612 1.94693 40.1 2.0 2.0 5.7
22 2 0 -4 23.914 47.829 1.90019 122.1 6.2 6.1 5.7
23 0 4 0 24.5 48.999 1.8575 103.4 5.2 5.1 5.7
24 1 1 3 24.659 49.318 1.84625 37.4 1.9 1.9 5.7
25 1 1 -4 25.071 50.141 1.81784 269.1 13.7 13.3 5.7
26 4 0 -2 25.426 50.853 1.79405 63.0 3.2 3.1 5.8
27 1 3 2 25.485 50.971 1.79019 59.2 3.0 2.9 5.8
28 2 2 2 26.416 52.831 1.73144 489.6 24.8 24.2 5.8
29 3 1 -4 26.505 53.01 1.72602 55.3 2.8 2.7 5.8
30 0 0 4 26.697 53.394 1.7145 110.6 5.6 5.5 5.8
31 3 3 -2 26.904 53.808 1.70229 64.6 3.3 3.2 5.8
32 2 2 -4 27.085 54.171 1.69174 138.7 7.0 6.8 5.8
33 0 4 2 28.14 56.279 1.63326 252.4 12.8 12.4 5.8
34 3 3 0 28.336 56.672 1.62287 334.9 17.0 16.5 5.8
35 4 2 -2 28.476 56.953 1.61553 153.3 7.8 7.5 5.8
36 4 0 0 28.559 57.117 1.61127 69.8 3.5 3.4 5.8
37 2 4 0 28.597 57.194 1.6093 23.7 1.2 1.2 5.8
38 2 4 -2 28.81 57.62 1.59841 328.8 16.7 16.1 5.8
39 4 2 -1 29.12 58.24 1.58286 31.9 1.6 1.6 5.8
40 4 0 -4 29.406 58.811 1.56883 252.8 12.8 12.4 5.8
41 4 2 -3 29.54 59.08 1.56233 60.4 3.1 3.0 5.8
42 0 2 4 29.657 59.315 1.55671 61.8 3.1 3.0 5.8
43 3 1 2 30.707 61.413 1.50845 156.3 7.9 7.6 5.8
44 1 3 -4 31.017 62.035 1.49482 308.2 15.6 15.0 5.8
45 4 2 0 31.405 62.81 1.47822 99.7 5.1 4.9 5.9
46 1 1 4 31.577 63.155 1.47099 45.4 2.3 2.2 5.9
47 1 5 0 32.138 64.276 1.44801 78.6 4.0 3.8 5.9
48 4 2 -4 32.207 64.413 1.44525 89.5 4.5 4.3 5.9
49 2 2 3 32.245 64.489 1.44373 29.3 1.5 1.4 5.9
50 3 3 -4 32.275 64.551 1.4425 167.5 8.5 8.1 5.9
51 5 1 -2 33.21 66.419 1.40638 45.4 2.3 2.2 5.9
52 1 5 -2 33.819 67.639 1.38396 113.2 5.7 5.5 5.9
53 2 4 2 34.872 69.744 1.34725 108.4 5.5 5.2 5.9
54 4 2 1 35.151 70.303 1.3379 38.1 1.9 1.8 5.9
55 5 1 -4 35.247 70.493 1.33475 35.7 1.8 1.7 5.9
56 3 3 2 36.075 72.15 1.30812 45.1 2.3 2.2 5.9
57 4 2 -5 36.288 72.575 1.30151 24.6 1.3 1.2 6.0
58 2 0 4 36.49 72.979 1.29529 149.3 7.6 7.1 6.0
59 4 4 -2 36.649 73.299 1.29043 181.3 9.2 8.7 6.0
60 1 5 2 36.697 73.394 1.28899 41.9 2.1 2.0 6.0
61 0 2 5 36.773 73.546 1.2867 33.1 1.7 1.6 6.0
62 3 1 3 36.83 73.66 1.285 23.7 1.2 1.1 6.0
63 1 3 4 36.881 73.762 1.28346 75.7 3.8 3.6 6.0
64 1 5 -3 36.931 73.862 1.28198 20.8 1.1 1.0 6.0
65 4 4 -1 37.215 74.43 1.2736 45.6 2.3 2.2 6.0
66 5 1 0 37.337 74.673 1.27004 21.0 1.1 1.0 6.0
67 3 5 -1 37.724 75.448 1.25892 25.9 1.3 1.2 6.0
68 3 5 -2 37.863 75.726 1.25499 105.7 5.4 5.0 6.0
69 3 1 -6 38.085 76.17 1.24878 30.4 1.5 1.4 6.0
70 0 6 0 38.465 76.929 1.23833 65.1 3.3 3.1 6.0
71 2 2 4 39.034 78.069 1.22308 30.4 1.5 1.4 6.0
72 3 5 0 39.071 78.141 1.22213 28.2 1.4 1.3 6.0
73 1 1 -6 39.71 79.42 1.20563 76.9 3.9 3.6 6.0
74 2 2 -6 39.949 79.898 1.19962 80.4 4.1 3.8 6.0
75 4 4 -4 39.992 79.984 1.19855 23.7 1.2 1.1 6.0
76 4 2 2 40.202 80.404 1.19334 31.3 1.6 1.5 6.0
77 5 3 -4 40.34 80.68 1.18995 52.3 2.7 2.5 6.1
78 2 4 -5 40.754 81.508 1.17994 29.5 1.5 1.4 6.1
79 6 0 -4 41.097 82.194 1.17183 69.8 3.5 3.3 6.1
80 1 5 -4 41.409 82.819 1.16456 30.9 1.6 1.4 6.1
81 4 2 -6 41.653 83.306 1.15899 106.8 5.4 5.0 6.1
82 2 6 0 41.788 83.576 1.15593 90.8 4.6 4.2 6.1
83 5 3 0 42.35 84.701 1.14342 70.1 3.6 3.3 6.1
84 6 2 -2 43.032 86.064 1.12877 86.2 4.4 4.0 6.1
85 5 1 -6 43.11 86.219 1.12714 62.7 3.2 2.9 6.1
86 2 6 1 43.873 87.746 1.11141 22.2 1.1 1.0 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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