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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DESSAUITE
1, DF
(Sr,Pb,Ba)(Y,U,La,Ce)(Ti,Fe)(20)O(38)
Rhombohedral * R3(-) Z = 1
R =0.065 NR =1169
19 .8 .1998
Ref.Str.:
Orlandi P., Pasero M., Duchi G., Olmi F. (1997)
* Amer. Mineral., 82, 807-811
Reserv:
See U(eq,iso) in the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.197 alpha = 68.75
b = 9.197 beta = 68.75
c = 9.197 gamma = 68.75
Unit cell volume (cub. angs.) = 651.39
Molar volume ( cub.cm/mol.) = 392.36
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 Sr = 0.46, Pb = 0.24, Ba = 0.12
2 0.5 0.5 0.5 0.0 Y = 0.3 , U = 0.3 , La = 0.18
3 0.3095 0.3095 0.3095 0.0 Fe = 0.93, Fe = 0.0
4 0.3479 0.1263 0.0207 0.0 Fe = 0.77, Ti = 0.19
5 0.3088 0.7208 0.1464 0.0 Ti = 0.96, Ti = 0.0
6 0.474 0.0791 0.6426 0.0 Fe = 0.07, Fe = 0.0
7 0.396 0.396 0.396 0.0 Fe = 0.12, Fe = 0.0
8 0.226 0.138 0.456 0.0 Fe = 0.06, Fe = 0.0
9 0.926 0.237 0.158 0.0 Fe = 0.06, Fe = 0.0
10 0.304 0.628 0.38 0.0 O = 1.00
11 0.153 0.238 0.938 0.0 O = 1.00
12 0.918 0.457 0.303 0.0 O = 1.00
13 0.144 0.519 0.99 0.0 O = 1.00
14 0.391 0.48 0.138 0.0 O = 1.00
15 0.7062 0.2379 0.0714 0.0 O = 1.00
16 0.215 0.215 0.215 0.0 O = 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 0.5 0.5 0.5
3 3 0.3095 0.3095 0.3095
4 4 0.3479 0.1263 0.0207
5 5 0.3088 0.7208 0.1464
6 6 0.474 0.0791 0.6426
7 7 0.396 0.396 0.396
8 8 0.226 0.138 0.456
9 9 0.926 0.237 0.158
10 10 0.304 0.628 0.38
11 11 0.153 0.238 0.938
12 12 0.918 0.457 0.303
13 13 0.144 0.519 0.99
14 14 0.391 0.48 0.138
15 15 0.7062 0.2379 0.0714
16 16 0.215 0.215 0.215
17 4 0.1263 0.0207 0.3479
18 4 0.0207 0.3479 0.1263
19 5 0.7208 0.1464 0.3088
20 5 0.1464 0.3088 0.7208
21 6 0.0791 0.6426 0.474
22 6 0.6426 0.474 0.0791
23 8 0.138 0.456 0.226
24 8 0.456 0.226 0.138
25 9 0.237 0.158 0.926
26 9 0.158 0.926 0.237
27 10 0.628 0.38 0.304
28 10 0.38 0.304 0.628
29 11 0.238 0.938 0.153
30 11 0.938 0.153 0.238
31 12 0.457 0.303 0.918
32 12 0.303 0.918 0.457
33 13 0.519 0.99 0.144
34 13 0.99 0.144 0.519
35 14 0.48 0.138 0.391
36 14 0.138 0.391 0.48
37 15 0.2379 0.0714 0.7062
38 15 0.0714 0.7062 0.2379
39 3 0.6905 0.6905 0.6905
40 4 0.6521 0.8737 0.9793
41 5 0.6912 0.2792 0.8536
42 6 0.526 0.9209 0.3574
43 7 0.604 0.604 0.604
44 8 0.774 0.862 0.544
45 9 0.074 0.763 0.842
46 10 0.696 0.372 0.62
47 11 0.847 0.762 0.062
48 12 0.082 0.543 0.697
49 13 0.856 0.481 0.01
50 14 0.609 0.52 0.862
51 15 0.2938 0.7621 0.9286
52 16 0.785 0.785 0.785
53 4 0.8737 0.9793 0.6521
54 4 0.9793 0.6521 0.8737
55 5 0.2792 0.8536 0.6912
56 5 0.8536 0.6912 0.2792
57 6 0.9209 0.3574 0.526
58 6 0.3574 0.526 0.9209
59 8 0.862 0.544 0.774
60 8 0.544 0.774 0.862
61 9 0.763 0.842 0.074
62 9 0.842 0.074 0.763
63 10 0.372 0.62 0.696
64 10 0.62 0.696 0.372
65 11 0.762 0.062 0.847
66 11 0.062 0.847 0.762
67 12 0.543 0.697 0.082
68 12 0.697 0.082 0.543
69 13 0.481 0.01 0.856
70 13 0.01 0.856 0.481
71 14 0.52 0.862 0.609
72 14 0.862 0.609 0.52
73 15 0.7621 0.9286 0.2938
74 15 0.9286 0.2938 0.7621
X-ray density (g/cm cub.) = 4.1
MU (1/cm) = 563.024 Mass attenuation coefficient (cm**2/g) = 137.479
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Sr ,Pb ,Ba 3.288 12
2.8005 11
2.8266 15
2.8005 11
2.8005 11
2.8266 15
2.8266 15
2.8005 11
2.8266 15
2.8005 11
2.8005 11
2.8266 15
2.8266 15
2 Y ,U ,La 2.88 6
2.1944 10
2.1944 10
2.1944 10
2.1944 10
2.1944 10
2.1944 10
3 Fe ,Fe 2.592 4
1.9263 14
1.977 16
1.9263 14
1.9263 14
4 Fe ,Ti 2.592 6
1.9834 11
2.0257 16
2.0859 11
1.9805 12
2.0413 13
1.954 13
5 Ti ,Ti 2.568 6
1.9939 10
2.0857 14
1.88 11
2.0717 15
1.9459 15
1.9661 12
6 Fe ,Fe 2.592 6
1.9053 10
2.1613 14
2.055 15
1.9252 12
1.8487 13
2.0003 14
7 Fe ,Fe 2.592 6
1.9607 10
2.2257 14
1.9607 10
1.9607 10
2.2257 14
2.2257 14
8 Fe ,Fe 2.592 6
2.097 16
1.8836 12
2.0186 13
2.1914 14
2.2351 14
2.1896 15
9 Fe ,Fe 2.592 4
2.3219 11
2.423 15
0.8575 11
2.1626 13
10 O 3.264 12
2.75 14
3.0479 10
3.0479 10
2.8645 11
2.9936 12
2.8052 14
2.6517 15
2.9103 12
3.1578 10
3.1578 10
2.8512 12
2.8377 13
11 O 3.264 11
2.7616 13
2.7267 16
2.8645 10
2.7814 11
2.7814 11
2.9945 12
2.7922 15
2.9021 12
2.8689 13
2.9963 13
2.8619 15
12 O 3.264 12
2.8747 13
2.8924 16
2.9936 10
2.9945 11
2.8457 13
2.8095 14
2.8877 15
2.9103 10
2.9021 11
2.8682 13
2.8512 10
2.6378 14
13 O 3.264 12
2.7616 11
2.8747 12
2.9049 14
2.8263 16
2.8457 12
3.0849 15
2.8689 11
2.8682 12
2.7282 13
2.823 15
2.8377 10
2.9963 11
14 O 3.264 12
2.75 10
2.9049 13
2.9596 15
3.1368 16
2.8052 10
2.8095 12
3.1917 14
3.1917 14
2.9677 15
2.6014 14
2.6803 15
2.6378 12
15 O 3.264 11
2.9596 14
2.6517 10
2.7922 11
2.8877 12
3.0849 13
2.9677 14
2.823 13
2.6803 14
2.8619 11
2.8327 15
2.8327 15
16 O 3.264 12
2.7267 11
2.8924 12
2.8263 13
3.1368 14
2.7267 11
2.7267 11
2.8924 12
2.8924 12
2.8263 13
2.8263 13
3.1368 14
3.1368 14
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 1 0 0 6.215 12.429 0.061 167.71 6 25.9 158.9
2 1 1 1 7.369 14.738 0.072 118.62 2 46.3 119.8
3 1 1 0 7.536 15.073 0.073 113.31 6 23.3 86.7
4 1 -1 0 9.919 19.838 0.096 64.49 6 99.0 893.9
5 2 1 1 11.41 22.82 0.111 48.21 6 6.6 3.0
6 1 -1 1 11.738 23.477 0.114 45.44 6 54.4 189.9
7 1 2 0 12.402 24.803 0.12 40.49 6 32.9 62.0
8 2 1 0 12.402 24.803 0.12 40.49 6 70.2 281.9
9 2 0 0 12.504 25.007 0.121 39.8 6 9.9 5.5
10 1 2 2 13.637 27.274 0.132 33.14 6 20.2 19.1
11 2 2 2 14.864 29.728 0.143 27.58 2 134.0 233.6
12 2 2 0 15.207 30.415 0.147 26.26 6 163.4 991.3
13 1 -2 0 15.46 30.921 0.149 25.35 6 18.4 12.1
14 2 -1 0 15.46 30.921 0.149 25.35 6 24.1 20.9
15 2 -1 1 16.061 32.123 0.155 23.35 6 6.3 1.3
16 2 1 -1 16.061 32.123 0.155 23.35 6 121.5 487.0
17 3 1 1 16.977 33.954 0.163 20.7 6 121.0 428.6
18 -2 1 1 17.359 34.717 0.167 19.72 6 101.6 287.7
19 1 2 3 17.998 35.997 0.173 18.22 6 181.9 852.5
20 3 2 1 17.998 35.997 0.173 18.22 6 87.5 197.4
21 1 3 0 18.289 36.578 0.175 17.59 6 126.3 397.0
22 3 1 0 18.289 36.578 0.175 17.59 6 10.9 2.9
23 3 2 2 18.383 36.766 0.176 17.39 6 41.9 43.1
24 -1 2 2 18.951 37.901 0.182 16.27 6 81.6 153.2
25 3 0 0 18.951 37.901 0.182 16.27 6 79.2 144.4
26 2 3 0 19.817 39.634 0.19 14.73 6 34.7 25.1
27 3 2 0 19.817 39.634 0.19 14.73 6 101.0 212.5
28 2 -2 0 20.152 40.303 0.193 14.19 6 78.5 123.7
29 2 3 3 20.867 41.734 0.199 13.13 6 0.8 0.0
30 1 3 3 21.06 42.12 0.201 12.86 6 38.3 26.7
31 1 -2 2 21.169 42.337 0.202 12.72 6 37.1 24.7
32 1 2 -2 21.169 42.337 0.202 12.72 6 120.4 260.7
33 3 -1 1 21.568 43.136 0.205 12.19 6 54.7 51.6
34 3 1 -1 21.568 43.136 0.205 12.19 6 95.1 155.9
35 1 -3 0 21.631 43.262 0.206 12.11 6 106.2 193.3
36 3 -1 0 21.631 43.262 0.206 12.11 6 94.3 152.4
37 3 3 3 22.63 45.261 0.215 10.94 2 6.9 0.2
38 3 3 0 23.171 46.341 0.22 10.37 6 44.1 28.5
39 4 1 1 23.171 46.341 0.22 10.37 6 36.7 19.8
40 4 2 2 23.307 46.614 0.221 10.24 6 77.6 87.2
41 -1 2 3 23.408 46.815 0.222 10.14 6 255.1 933.2
42 3 2 -1 23.408 46.815 0.222 10.14 6 85.1 103.9
43 1 2 4 23.484 46.968 0.223 10.06 6 57.9 47.8
44 4 2 1 23.484 46.968 0.223 10.06 6 44.7 28.4
45 -3 1 1 23.584 47.168 0.224 9.97 6 7.8 0.9
46 2 -2 2 24.01 48.019 0.227 9.57 6 17.5 4.1
47 1 4 0 24.674 49.349 0.233 8.99 6 49.8 31.5
48 4 1 0 24.674 49.349 0.233 8.99 6 114.9 168.0
49 2 3 4 24.934 49.869 0.236 8.78 6 9.4 1.1
50 4 3 2 24.934 49.869 0.236 8.78 6 29.4 10.8
51 2 4 0 25.437 50.875 0.24 8.39 6 31.7 11.9
52 4 2 0 25.437 50.875 0.24 8.39 6 45.9 25.0
53 1 3 4 25.565 51.129 0.241 8.3 6 4.9 0.3
54 4 3 1 25.565 51.129 0.241 8.3 6 37.3 16.3
55 4 0 0 25.658 51.317 0.242 8.23 6 43.1 21.6
56 2 -3 0 25.823 51.647 0.243 8.11 6 3.5 0.1
57 3 -2 0 25.823 51.647 0.243 8.11 6 68.0 53.1
58 4 3 3 26.037 52.074 0.245 7.96 6 71.8 58.0
59 1 -2 3 26.222 52.444 0.247 7.83 6 39.8 17.5
60 3 -2 1 26.222 52.444 0.247 7.83 6 17.4 3.3
61 -1 3 3 26.847 53.693 0.252 7.42 6 6.2 0.4
62 -3 2 1 27.113 54.225 0.255 7.26 6 134.2 184.9
63 1 2 -3 27.113 54.225 0.255 7.26 6 78.1 62.6
64 4 -1 1 27.776 55.551 0.26 6.87 6 134.1 174.7
65 4 1 -1 27.776 55.551 0.26 6.87 6 60.7 35.8
66 3 4 0 27.843 55.687 0.261 6.83 6 138.8 186.2
67 4 3 0 27.843 55.687 0.261 6.83 6 53.8 27.9
68 2 4 4 28.134 56.269 0.264 6.67 6 124.8 147.0
69 1 -4 0 28.258 56.516 0.265 6.61 6 56.5 29.8
70 3 -2 2 28.258 56.516 0.265 6.61 6 31.0 9.0
71 3 2 -2 28.258 56.516 0.265 6.61 6 10.1 1.0
72 4 -1 0 28.258 56.516 0.265 6.61 6 39.7 14.7
73 3 4 4 28.731 57.461 0.269 6.36 6 22.6 4.6
74 -1 2 4 28.904 57.807 0.27 6.28 6 6.9 0.4
75 4 2 -1 28.904 57.807 0.27 6.28 6 109.4 106.3
76 1 4 4 29.137 58.274 0.272 6.16 6 10.9 1.0
77 5 2 2 29.137 58.274 0.272 6.16 6 2.0 0.0
78 1 2 5 29.705 59.411 0.277 5.9 6 34.2 9.8
79 5 2 1 29.705 59.411 0.277 5.9 6 262.6 575.5
80 5 1 1 29.855 59.71 0.278 5.84 6 38.9 12.5
81 -3 2 2 29.94 59.879 0.279 5.8 6 26.3 5.7
82 2 3 5 30.134 60.267 0.281 5.72 6 89.3 64.5
83 5 3 2 30.134 60.267 0.281 5.72 6 105.6 90.1
84 -4 1 1 30.302 60.603 0.282 5.65 6 31.1 7.7
85 5 3 3 30.705 61.411 0.285 5.48 6 1.2 0.0
86 4 4 4 30.867 61.734 0.287 5.42 2 137.3 48.2
87 1 3 5 31.096 62.192 0.289 5.33 6 22.4 3.8
88 5 3 1 31.096 62.192 0.289 5.33 6 10.7 0.9
89 3 -3 0 31.115 62.23 0.289 5.32 6 77.7 45.4
90 -1 3 4 31.532 63.064 0.292 5.17 6 52.0 19.7
91 1 5 0 31.532 63.064 0.292 5.17 6 116.5 99.3
92 4 3 -1 31.532 63.064 0.292 5.17 6 155.6 177.0
93 5 1 0 31.532 63.064 0.292 5.17 6 86.8 55.1
94 4 4 0 31.643 63.286 0.293 5.13 6 8.5 0.5
95 -2 3 3 31.725 63.45 0.294 5.1 6 105.5 80.3
96 2 5 0 31.787 63.575 0.294 5.08 6 6.4 0.3
97 5 2 0 31.787 63.575 0.294 5.08 6 56.9 23.3
98 1 -3 3 31.869 63.738 0.295 5.05 6 36.1 9.3
99 1 3 -3 31.869 63.738 0.295 5.05 6 13.4 1.3
100 1 -2 4 32.171 64.341 0.298 4.95 6 39.3 10.8
101 4 -2 1 32.171 64.341 0.298 4.95 6 58.8 24.2
102 2 -4 0 32.218 64.436 0.298 4.93 6 75.3 39.5
103 4 -2 0 32.218 64.436 0.298 4.93 6 14.3 1.4
104 2 4 5 32.608 65.217 0.301 4.81 6 4.0 0.1
105 5 4 2 32.608 65.217 0.301 4.81 6 82.3 46.0
106 3 4 5 32.765 65.529 0.303 4.76 6 36.3 8.9
107 5 4 3 32.765 65.529 0.303 4.76 6 115.6 89.9
108 5 0 0 32.769 65.538 0.303 4.76 6 95.4 61.2
109 3 5 0 33.517 67.033 0.309 4.53 6 4.1 0.1
110 5 3 0 33.517 67.033 0.309 4.53 6 46.3 13.7
111 4 -2 2 33.596 67.192 0.309 4.51 6 63.8 25.9
112 4 2 -2 33.596 67.192 0.309 4.51 6 22.1 3.1
113 -4 2 1 33.736 67.472 0.31 4.47 6 10.5 0.7
114 1 2 -4 33.736 67.472 0.31 4.47 6 1.9 0.0
115 1 4 5 33.918 67.835 0.312 4.42 6 306.9 588.9
116 5 4 1 33.918 67.835 0.312 4.42 6 24.5 3.7
117 2 -3 3 34.075 68.151 0.313 4.38 6 8.4 0.4
118 2 3 -3 34.075 68.151 0.313 4.38 6 98.0 59.4
119 5 4 4 34.376 68.753 0.316 4.3 6 54.7 18.2
120 5 -1 1 34.611 69.222 0.318 4.24 6 47.9 13.7
121 5 1 -1 34.611 69.222 0.318 4.24 6 66.5 26.5
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 1 0 0 6.215 12.429 8.26281 158.9 15.1 15.4 5.6
2 1 1 1 7.369 14.738 6.97372 119.8 11.4 11.6 5.6
3 1 1 0 7.536 15.073 6.8198 86.7 8.3 8.4 5.6
4 1 -1 0 9.919 19.838 5.19269 893.9 85.1 86.3 5.6
5 1 -1 1 11.738 23.477 4.39658 189.9 18.1 18.3 5.6
6 2 1 0 12.402 24.803 4.16491 343.9 32.8 33.1 5.6
7 1 2 2 13.637 27.274 3.79377 19.1 1.8 1.8 5.6
8 2 2 2 14.864 29.728 3.48686 233.6 22.3 22.4 5.6
9 2 2 0 15.207 30.415 3.4099 991.3 94.4 94.9 5.6
10 2 -1 0 15.46 30.921 3.35541 33.0 3.1 3.2 5.6
11 2 1 -1 16.061 32.123 3.23298 488.2 46.5 46.7 5.6
12 3 1 1 16.977 33.954 3.06331 428.6 40.8 40.9 5.7
13 -2 1 1 17.359 34.717 2.998 287.7 27.4 27.4 5.7
14 1 2 3 17.998 35.997 2.89478 1049.9 100.0 100.0 5.7
15 1 3 0 18.289 36.578 2.85028 400.0 38.1 38.1 5.7
16 3 2 2 18.383 36.766 2.83624 43.1 4.1 4.1 5.7
17 -1 2 2 18.951 37.901 2.75427 297.6 28.3 28.3 5.7
18 3 2 0 19.817 39.634 2.63842 237.5 22.6 22.5 5.7
19 2 -2 0 20.152 40.303 2.59634 123.7 11.8 11.7 5.7
20 1 3 3 21.06 42.12 2.48914 26.7 2.5 2.5 5.7
21 1 2 -2 21.169 42.337 2.47694 285.4 27.2 27.0 5.7
22 3 1 -1 21.568 43.136 2.43318 207.5 19.8 19.6 5.7
23 1 -3 0 21.631 43.262 2.42645 345.8 32.9 32.7 5.7
24 3 3 0 23.171 46.341 2.27326 48.3 4.6 4.6 5.7
25 4 2 2 23.307 46.614 2.26068 87.2 8.3 8.2 5.7
26 -1 2 3 23.408 46.815 2.25153 1037.1 98.8 97.7 5.7
27 1 2 4 23.484 46.968 2.24458 76.2 7.3 7.2 5.7
28 4 1 0 24.674 49.349 2.14262 199.6 19.0 18.7 5.7
29 4 3 2 24.934 49.869 2.12168 11.9 1.1 1.1 5.7
30 4 2 0 25.437 50.875 2.08245 36.9 3.5 3.5 5.8
31 4 3 1 25.565 51.129 2.07276 16.3 1.6 1.5 5.8
32 4 0 0 25.658 51.317 2.0657 21.6 2.1 2.0 5.8
33 3 -2 0 25.823 51.647 2.0534 53.1 5.1 5.0 5.8
34 4 3 3 26.037 52.074 2.03771 58.0 5.5 5.4 5.8
35 1 -2 3 26.222 52.444 2.02436 20.9 2.0 2.0 5.8
36 -3 2 1 27.113 54.225 1.96265 247.5 23.6 23.1 5.8
37 4 -1 1 27.776 55.551 1.9194 210.5 20.0 19.6 5.8
38 3 4 0 27.843 55.687 1.9151 214.1 20.4 19.9 5.8
39 2 4 4 28.134 56.269 1.89689 147.0 14.0 13.7 5.8
40 1 -4 0 28.258 56.516 1.88926 54.5 5.2 5.1 5.8
41 4 2 -1 28.904 57.807 1.85059 106.3 10.1 9.9 5.8
42 5 2 1 29.705 59.411 1.80502 585.2 55.7 54.2 5.8
43 5 1 1 29.855 59.71 1.79679 12.5 1.2 1.2 5.8
44 5 3 2 30.134 60.267 1.78173 154.6 14.7 14.3 5.8
45 4 4 4 30.867 61.734 1.74343 48.2 4.6 4.4 5.8
46 3 -3 0 31.115 62.23 1.7309 50.1 4.8 4.6 5.8
47 5 1 0 31.532 63.064 1.71033 351.2 33.4 32.4 5.9
48 -2 3 3 31.725 63.45 1.70101 80.3 7.7 7.4 5.9
49 5 2 0 31.787 63.575 1.69801 23.3 2.2 2.1 5.9
50 1 -3 3 31.869 63.738 1.69412 10.6 1.0 1.0 5.9
51 4 -2 1 32.171 64.341 1.67992 35.0 3.3 3.2 5.9
52 2 -4 0 32.218 64.436 1.6777 41.0 3.9 3.8 5.9
53 5 4 2 32.608 65.217 1.6598 46.0 4.4 4.2 5.9
54 5 0 0 32.769 65.538 1.65256 160.0 15.2 14.7 5.9
55 5 3 0 33.517 67.033 1.61987 13.7 1.3 1.3 5.9
56 4 -2 2 33.596 67.192 1.61649 29.1 2.8 2.7 5.9
57 1 4 5 33.918 67.835 1.60297 592.7 56.5 54.2 5.9
58 2 3 -3 34.075 68.151 1.59645 59.4 5.7 5.4 5.9
59 5 4 4 34.376 68.753 1.58416 18.2 1.7 1.7 5.9
60 5 1 -1 34.611 69.222 1.57474 40.3 3.8 3.7 5.9
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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