Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
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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TOMSQUARRYITE
1, 2R, td-alunite, g-alunite, DF
NaMgAl(3)[PO(4)](2)(OH,F)(6).8H(2)O
Hexagonal R 3(-)m Z = 6
R =0.069 NR =303
27 .4 .24
Ref.Str.:
P. Elliott, I.E. Grey, W.G. Mumme, C.M. MacRae, A.R. Kampf (2022)
* Eur. J. Mineral., 34, 375–383, doi.org/10.5194/ejm-34-375-2022
L: $Na1.02 K0.02 Ca0.08 Mg1.26 Al2.86 P2 O8 (OH)3.82 F2.48 (H2O)7.7$
R: Locality - Tom’s phosphate quarry, Kapunda, South Australia.
IMA2022-018. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.9864 alpha = 90.0
b = 6.9864 beta = 90.0
c = 30.634 gamma = 120.0
Unit cell volume (cub. angs.) = 1294.92
Molar volume ( cub.cm/mol.) = 130.0
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 Na = 1.00
2 0.0 0.0 0.5 0.0 Mg = 1.00
3 0.5 0.0 0.0 0.0 Al = 1.00
4 0.0 0.0 0.257 0.0 P = 1.00
5 0.0 0.0 0.2078 0.0 O = 1.00
6 0.7859 0.2141 0.6083 0.0 O = 1.00
7 0.5382 0.4617 0.6811 0.0 O = 1.00
8 0.94 0.06 0.4382 0.0 H(2)O = 0.34, H(2)O = 0.0
9 0.163 0.837 0.514 0.0 H(2)O = 0.2 , H(2)O = 0.0
10 0.329 0.254 0.484 0.0 H(2)O = 0.23, H(2)O = 0.0
11 0.0 0.0 0.0796 0.0 H(2)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 0.0 0.0 0.5
3 3 0.5 0.0 0.0
4 4 0.0 0.0 0.257
5 5 0.0 0.0 0.2078
6 6 0.7859 0.2141 0.6083
7 7 0.5382 0.4617 0.6811
8 8 0.94 0.06 0.4382
9 9 0.163 0.837 0.514
10 10 0.329 0.254 0.484
11 11 0.0 0.0 0.0796
12 3 0.0 0.5 0.0
13 3 0.5 0.5 0.0
14 6 0.7859 0.5718 0.6083
15 6 0.4282 0.2141 0.6083
16 7 0.5383 0.0765 0.6811
17 7 0.9235 0.4618 0.6811
18 8 0.94 0.88 0.4382
19 8 0.12 0.06 0.4382
20 9 0.163 0.326 0.514
21 9 0.674 0.837 0.514
22 10 0.746 0.075 0.484
23 10 0.925 0.671 0.484
24 1 0.6667 0.3333 0.3333
25 1 0.3333 0.6667 0.6667
26 2 0.6667 0.3333 0.8333
27 2 0.3333 0.6667 0.1667
28 3 0.6667 0.8333 0.3333
29 3 0.8333 0.1667 0.6667
30 4 0.6667 0.3333 0.5903
31 4 0.3333 0.6667 0.9237
32 5 0.6667 0.3333 0.5411
33 5 0.3333 0.6667 0.8745
34 6 0.4526 0.9051 0.9416
35 6 0.7615 0.8808 0.275
36 7 0.205 0.4098 0.0144
37 7 0.2568 0.1285 0.3478
38 8 0.6067 0.2133 0.7715
39 8 0.4533 0.7267 0.1049
40 9 0.8297 0.6593 0.8473
41 9 0.0073 0.5037 0.1807
42 10 0.4127 0.4083 0.8173
43 10 0.2583 0.3377 0.1507
44 11 0.6667 0.3333 0.4129
45 11 0.3333 0.6667 0.7463
46 3 0.1667 0.8333 0.3333
47 3 0.8333 0.6667 0.6667
48 3 0.1667 0.3333 0.3333
49 3 0.3333 0.1666 0.6667
50 6 0.0949 0.5474 0.9416
51 6 0.1192 0.8808 0.275
52 6 0.4526 0.5474 0.9416
53 6 0.1192 0.2384 0.275
54 7 0.5902 0.7951 0.0144
55 7 0.8715 0.1284 0.3478
56 7 0.2049 0.795 0.0144
57 7 0.8716 0.7431 0.3478
58 8 0.7867 0.3933 0.7715
59 8 0.2733 0.7267 0.1049
60 8 0.6067 0.3933 0.7715
61 8 0.2733 0.5466 0.1049
62 9 0.3407 0.1703 0.8473
63 9 0.4963 0.5037 0.1807
64 9 0.8297 0.1703 0.8473
65 9 0.4963 0.9926 0.1807
66 10 0.5917 0.0043 0.8173
67 10 0.6623 0.9207 0.1507
68 10 0.9957 0.5873 0.8173
69 10 0.0793 0.7416 0.1507
70 10 0.329 0.075 0.484
71 10 0.746 0.671 0.484
72 10 0.925 0.254 0.484
73 10 0.4127 0.0043 0.8173
74 10 0.2583 0.9207 0.1507
75 10 0.5917 0.5873 0.8173
76 10 0.6623 0.7417 0.1507
77 10 0.9957 0.4083 0.8173
78 10 0.0793 0.3377 0.1507
79 4 0.0 0.0 0.743
80 5 0.0 0.0 0.7922
81 6 0.2141 0.7859 0.3917
82 7 0.4618 0.5383 0.3189
83 8 0.06 0.94 0.5618
84 9 0.837 0.163 0.486
85 10 0.671 0.746 0.516
86 11 0.0 0.0 0.9204
87 6 0.2141 0.4282 0.3917
88 6 0.5718 0.7859 0.3917
89 7 0.4617 0.9235 0.3189
90 7 0.0765 0.5382 0.3189
91 8 0.06 0.12 0.5618
92 8 0.88 0.94 0.5618
93 9 0.837 0.674 0.486
94 9 0.326 0.163 0.486
95 10 0.254 0.925 0.516
96 10 0.075 0.329 0.516
97 4 0.3333 0.6667 0.4097
98 4 0.6667 0.3333 0.0763
99 5 0.3333 0.6667 0.4589
100 5 0.6667 0.3333 0.1255
101 6 0.5474 0.0949 0.0584
102 6 0.2385 0.1192 0.725
103 7 0.795 0.5902 0.9856
104 7 0.7432 0.8715 0.6522
105 8 0.3933 0.7867 0.2285
106 8 0.5467 0.2733 0.8951
107 9 0.1703 0.3407 0.1527
108 9 0.9927 0.4963 0.8193
109 10 0.5873 0.5917 0.1827
110 10 0.7417 0.6623 0.8493
111 11 0.3333 0.6667 0.5871
112 11 0.6667 0.3333 0.2537
113 6 0.9051 0.4526 0.0584
114 6 0.8808 0.1192 0.725
115 6 0.5474 0.4526 0.0584
116 6 0.8808 0.7616 0.725
117 7 0.4098 0.2049 0.9856
118 7 0.1285 0.8716 0.6522
119 7 0.7951 0.205 0.9856
120 7 0.1284 0.2569 0.6522
121 8 0.2133 0.6067 0.2285
122 8 0.7267 0.2733 0.8951
123 8 0.3933 0.6067 0.2285
124 8 0.7267 0.4534 0.8951
125 9 0.6593 0.8297 0.1527
126 9 0.5037 0.4963 0.8193
127 9 0.1703 0.8297 0.1527
128 9 0.5037 0.0074 0.8193
129 10 0.4083 0.9957 0.1827
130 10 0.3377 0.0793 0.8493
131 10 0.0043 0.4127 0.1827
132 10 0.9207 0.2584 0.8493
133 10 0.671 0.925 0.516
134 10 0.254 0.329 0.516
135 10 0.075 0.746 0.516
136 10 0.5873 0.9957 0.1827
137 10 0.7417 0.0793 0.8493
138 10 0.4083 0.4127 0.1827
139 10 0.3377 0.2583 0.8493
140 10 0.0043 0.5917 0.1827
141 10 0.9207 0.6623 0.8493
X-ray density (g/cm cub.) = 2.15
MU (1/cm) = 55.38 Mass attenuation coefficient (cm**2/g) = 25.743
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na 2.976 8
2.4385 11
2.5187 7
2.5187 7
2.5187 7
2.4385 11
2.5187 7
2.5187 7
2.5187 7
2 Mg 2.688 24
2.0276 8
2.0185 9
2.1433 10
2.0277 8
2.0277 8
2.0185 9
2.0185 9
2.1432 10
2.1433 10
2.1433 10
2.1432 10
2.1433 10
2.0276 8
2.0185 9
2.1433 10
2.0277 8
2.0277 8
2.0185 9
2.0185 9
2.1432 10
2.1433 10
2.1433 10
2.1432 10
2.1433 10
3 Al 2.484 6
1.878 6
1.8821 7
1.8828 7
1.878 6
1.8821 7
1.8828 7
4 P 2.4 4
1.5072 5
1.5442 6
1.5441 6
1.5441 6
5 O 3.432 18
2.5129 6
2.762 10
2.5129 6
2.5128 6
2.7621 10
2.7621 10
2.762 10
2.7621 10
2.7621 10
2.6647 9
2.9695 10
2.6647 9
2.6648 9
2.9696 10
2.9695 10
2.9695 10
2.9696 10
2.9695 10
6 O 3.432 11
2.499 6
2.499 6
2.6883 7
2.6887 7
2.5131 5
2.7179 8
2.7179 8
3.3312 10
2.6295 7
2.629 7
3.3313 10
7 O 3.432 12
2.6887 6
2.6883 6
2.6916 7
2.6916 7
3.4269 8
3.1832 11
3.4271 8
2.8913 8
2.6289 6
2.6326 7
2.6296 6
2.6325 7
8 H(2)O,H(2)O 3.6 24
3.56 9
2.7401 10
1.2576 8
1.2576 8
2.8944 9
2.8944 9
1.9896 10
3.0134 10
3.4272 7
3.397 11
2.8916 7
3.4274 7
3.0134 10
2.74 10
1.9896 10
1.9229 9
3.1467 10
2.718 6
2.718 6
2.8273 9
2.8273 9
2.886 10
2.886 10
3.1467 10
9 H(2)O,H(2)O 3.6 26
3.56 8
2.7016 10
2.8944 8
2.8944 8
3.4163 9
3.5701 9
3.5701 9
3.4163 9
1.7395 10
3.5909 5
3.591 5
1.7395 10
2.7016 10
1.9229 8
3.1682 10
2.8274 8
2.8274 8
2.1509 9
2.1509 9
0.6286 10
3.2857 10
2.6647 5
3.0429 11
3.2857 10
3.1682 10
0.6286 10
10 H(2)O,H(2)O 3.6 22
2.7401 8
2.7016 9
3.0134 8
1.9896 8
1.7395 9
2.7618 5
3.0504 11
1.2506 10
2.9134 10
2.8225 10
3.1467 8
3.1682 9
3.205 10
3.3313 6
2.886 8
3.2857 9
0.6285 9
2.3052 10
2.3054 10
2.9696 5
1.3359 10
3.2262 10
11 H(2)O 3.6 21
3.1834 7
3.3969 8
3.0502 10
3.1834 7
3.1834 7
3.3968 8
3.3968 8
3.0502 10
3.0502 10
3.0502 10
3.0502 10
3.0502 10
3.5993 6
3.5993 6
3.0429 9
3.5993 6
3.5993 6
3.5993 6
3.5993 6
3.0429 9
3.0429 9
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 0 0 3 4.326 8.652 0.049 348.49 2 182.7 1387.8
2 1 0 1 7.456 14.913 0.084 115.81 6 83.4 288.4
3 1 0 -2 7.868 15.735 0.089 103.79 6 95.5 338.4
4 0 0 6 8.677 17.354 0.098 84.93 2 123.5 154.5
5 1 0 4 9.337 18.675 0.105 73.05 6 125.4 411.2
6 1 0 -5 10.307 20.614 0.116 59.56 6 72.3 111.5
7 1 0 7 12.546 25.093 0.141 39.52 6 33.9 16.2
8 1 1 0 12.739 25.478 0.143 38.27 6 141.3 273.5
9 0 0 9 13.079 26.159 0.147 36.2 2 32.6 4.6
10 1 1 3 13.477 26.954 0.151 33.98 12 51.2 63.7
11 1 0 -8 13.772 27.544 0.155 32.45 6 92.1 98.6
12 2 0 -1 14.825 29.649 0.166 27.74 6 165.0 270.3
13 2 0 2 15.043 30.086 0.168 26.88 6 29.0 8.1
14 1 1 6 15.497 30.993 0.173 25.22 12 126.5 288.8
15 2 0 -4 15.889 31.777 0.178 23.9 6 204.2 356.5
16 1 0 10 16.37 32.74 0.183 22.4 6 55.0 24.3
17 2 0 5 16.497 32.994 0.184 22.03 6 35.7 10.1
18 0 0 12 17.562 35.124 0.196 19.23 2 233.9 125.5
19 1 0 -11 17.727 35.454 0.198 18.84 6 100.6 68.3
20 2 0 -7 18.031 36.062 0.201 18.15 6 3.6 0.1
21 1 1 9 18.419 36.839 0.205 17.32 12 4.1 0.2
22 2 0 8 18.935 37.87 0.211 16.3 6 51.1 15.2
23 2 1 1 19.741 39.482 0.219 14.86 12 13.4 1.9
24 2 1 -2 19.911 39.823 0.221 14.58 12 37.4 14.6
25 1 0 13 20.536 41.072 0.228 13.61 6 120.5 70.7
26 2 1 4 20.581 41.162 0.228 13.54 12 77.2 57.7
27 2 0 -10 20.968 41.937 0.232 12.99 6 83.2 32.2
28 2 1 -5 21.071 42.143 0.233 12.85 12 54.3 27.1
29 1 1 12 21.945 43.891 0.243 11.73 12 56.9 27.2
30 1 0 -14 21.983 43.967 0.243 11.68 6 108.3 49.1
31 2 0 11 22.083 44.165 0.244 11.56 6 63.2 16.5
32 0 0 15 22.158 44.317 0.245 11.48 2 193.1 51.0
33 2 1 7 22.337 44.673 0.247 11.27 12 22.3 4.0
34 3 0 0 22.453 44.907 0.248 11.14 6 68.5 18.7
35 3 0 -3 22.912 45.823 0.253 10.64 6 200.3 152.8
36 3 0 3 22.912 45.823 0.253 10.64 6 13.8 0.7
37 2 1 -8 23.099 46.199 0.255 10.45 12 107.1 85.8
38 3 0 -6 24.246 48.491 0.267 9.36 6 143.0 68.5
39 3 0 6 24.246 48.491 0.267 9.36 6 19.9 1.3
40 2 0 -13 24.478 48.956 0.269 9.16 6 69.6 15.9
41 2 1 10 24.856 49.711 0.273 8.85 12 62.8 25.0
42 1 0 16 24.959 49.919 0.274 8.76 6 18.2 1.0
43 2 0 14 25.751 51.502 0.282 8.16 6 58.3 9.9
44 2 1 -11 25.839 51.678 0.283 8.1 12 8.1 0.4
45 1 1 15 25.906 51.812 0.284 8.05 12 15.7 1.4
46 2 2 0 26.169 52.338 0.286 7.87 6 289.4 235.7
47 3 0 -9 26.356 52.711 0.288 7.74 6 57.4 9.1
48 3 0 9 26.356 52.711 0.288 7.74 6 5.9 0.1
49 1 0 -17 26.488 52.976 0.29 7.65 6 127.1 44.2
50 2 2 3 26.578 53.157 0.29 7.59 12 83.5 37.9
51 0 0 18 26.911 53.822 0.294 7.38 2 133.7 15.7
52 3 1 -1 27.369 54.737 0.298 7.1 12 4.3 0.1
53 3 1 2 27.501 55.003 0.3 7.03 12 40.9 8.4
54 2 2 6 27.782 55.564 0.303 6.87 12 76.0 28.4
55 2 1 13 27.993 55.987 0.305 6.75 12 20.6 2.0
56 3 1 -4 28.029 56.058 0.305 6.73 12 85.5 35.2
57 3 1 5 28.42 56.84 0.309 6.52 12 81.4 30.9
58 2 0 -16 28.432 56.864 0.309 6.52 6 269.4 169.2
59 3 0 -12 29.127 58.253 0.316 6.17 6 63.4 8.9
60 3 0 12 29.127 58.253 0.316 6.17 6 58.8 7.6
61 2 1 -14 29.158 58.315 0.316 6.15 12 8.7 0.3
62 3 1 -7 29.447 58.893 0.319 6.02 12 88.5 33.8
63 1 0 19 29.631 59.263 0.321 5.94 6 19.0 0.8
64 2 2 9 29.715 59.43 0.322 5.9 12 53.2 11.9
65 2 0 17 29.838 59.676 0.323 5.84 6 15.2 0.5
66 3 1 8 30.077 60.154 0.325 5.74 12 14.4 0.9
67 1 1 18 30.229 60.459 0.327 5.68 12 30.7 3.8
68 4 0 1 30.655 61.309 0.331 5.5 6 103.0 20.9
69 4 0 -2 30.778 61.557 0.332 5.45 6 70.5 9.7
70 1 0 -20 31.249 62.498 0.337 5.27 6 50.3 4.8
71 4 0 4 31.271 62.541 0.337 5.27 6 134.2 33.9
72 3 1 -10 31.559 63.119 0.34 5.16 12 46.4 7.9
73 4 0 -5 31.637 63.274 0.34 5.13 6 70.6 9.1
74 2 1 16 31.648 63.296 0.341 5.13 12 49.0 8.8
75 0 0 21 31.873 63.746 0.343 5.05 2 16.1 0.2
76 2 2 12 32.3 64.601 0.347 4.91 12 166.9 97.8
77 3 1 11 32.406 64.812 0.348 4.87 12 41.3 6.0
78 3 0 -15 32.464 64.929 0.348 4.85 6 9.0 0.1
79 3 0 15 32.464 64.929 0.348 4.85 6 8.4 0.1
80 4 0 7 32.602 65.204 0.35 4.81 6 40.9 2.9
81 2 0 -19 32.777 65.553 0.351 4.75 6 145.5 36.0
82 2 1 -17 32.971 65.943 0.353 4.69 12 121.0 49.2
83 4 0 -8 33.198 66.396 0.355 4.63 6 119.8 23.7
84 3 2 1 33.745 67.491 0.361 4.47 12 32.0 3.3
85 3 2 -2 33.863 67.726 0.362 4.44 12 107.0 36.4
86 3 1 -13 34.3 68.599 0.366 4.32 12 25.9 2.1
87 2 0 20 34.311 68.621 0.366 4.32 6 93.7 13.6
88 3 2 4 34.331 68.662 0.366 4.31 12 57.3 10.1
89 1 0 22 34.586 69.172 0.368 4.25 6 47.0 3.4
90 4 0 10 34.607 69.213 0.369 4.24 6 131.6 26.3
91 3 2 -5 34.68 69.361 0.369 4.22 12 64.5 12.6
92 1 1 21 34.906 69.812 0.371 4.17 12 86.4 22.3
93 3 1 14 35.343 70.686 0.375 4.06 12 34.7 3.5
94 4 0 -11 35.416 70.832 0.376 4.05 6 80.3 9.3
95 2 2 15 35.472 70.944 0.377 4.03 12 125.5 45.5
96 3 2 7 35.604 71.208 0.378 4.01 12 59.3 10.1
97 4 1 0 35.691 71.382 0.379 3.99 12 86.6 21.4
98 2 1 19 35.771 71.542 0.379 3.97 12 15.1 0.7
99 4 1 -3 36.034 72.068 0.382 3.91 12 13.3 0.5
100 4 1 3 36.034 72.068 0.382 3.91 12 25.5 1.8
101 3 2 -8 36.176 72.352 0.383 3.88 12 59.5 9.8
102 1 0 -23 36.311 72.623 0.384 3.85 6 59.8 4.9
103 3 0 -18 36.315 72.629 0.384 3.85 6 116.8 18.8
104 3 0 18 36.315 72.629 0.384 3.85 6 10.0 0.1
105 4 1 -6 37.056 74.113 0.391 3.71 12 23.6 1.5
106 4 1 6 37.056 74.113 0.391 3.71 12 81.4 17.6
107 0 0 24 37.119 74.238 0.392 3.7 2 36.0 0.6
108 4 0 13 37.238 74.476 0.393 3.68 6 74.3 7.3
109 2 1 -20 37.249 74.497 0.393 3.67 12 59.7 9.4
110 2 0 -22 37.515 75.03 0.395 3.63 6 117.9 18.0
111 3 2 10 37.535 75.07 0.395 3.62 12 36.3 3.4
112 3 1 -16 37.617 75.234 0.396 3.61 12 45.4 5.3
113 4 0 -14 38.248 76.497 0.402 3.5 6 31.2 1.2
114 3 2 -11 38.319 76.639 0.402 3.49 12 77.9 15.2
115 4 1 -9 38.738 77.477 0.406 3.43 12 16.9 0.7
116 4 1 9 38.738 77.477 0.406 3.43 12 54.6 7.3
117 3 1 17 38.846 77.693 0.407 3.41 12 73.2 13.1
118 2 0 23 39.19 78.38 0.41 3.36 6 88.2 9.4
119 2 2 18 39.193 78.386 0.41 3.36 12 53.3 6.8
120 5 0 -1 39.572 79.144 0.414 3.31 6 26.3 0.8
121 5 0 2 39.683 79.366 0.414 3.3 6 7.5 0.1
122 1 0 25 39.895 79.789 0.416 3.27 6 8.9 0.1
123 1 1 24 39.978 79.956 0.417 3.26 12 76.7 13.7
124 3 2 13 40.095 80.189 0.418 3.24 12 122.1 34.6
125 5 0 -4 40.124 80.249 0.418 3.24 6 79.8 7.4
126 2 1 22 40.366 80.731 0.42 3.21 12 73.6 12.4
127 5 0 5 40.455 80.91 0.421 3.2 6 85.6 8.4
128 4 0 16 40.465 80.931 0.421 3.2 6 149.2 25.5
129 3 0 -21 40.669 81.338 0.423 3.17 6 158.2 28.4
130 3 0 21 40.669 81.338 0.423 3.17 6 17.9 0.4
131 4 1 -12 41.058 82.116 0.426 3.13 12 43.7 4.3
132 4 1 12 41.058 82.116 0.426 3.13 12 54.4 6.6
133 3 2 -14 41.084 82.169 0.427 3.13 12 37.7 3.2
134 5 0 -7 41.333 82.667 0.429 3.1 6 19.6 0.4
135 3 3 0 41.416 82.833 0.429 3.09 6 161.9 29.0
136 3 1 -19 41.493 82.986 0.43 3.09 12 47.2 4.9
137 4 0 -17 41.672 83.344 0.432 3.07 6 8.6 0.1
138 3 3 3 41.745 83.489 0.432 3.06 12 39.4 3.4
139 1 0 -26 41.762 83.524 0.432 3.06 6 25.1 0.7
140 5 0 8 41.881 83.761 0.433 3.05 6 87.7 8.4
141 2 1 -23 42.01 84.021 0.434 3.04 12 39.5 3.4
142 4 2 -1 42.387 84.774 0.438 3.0 12 61.1 8.0
143 4 2 2 42.496 84.992 0.439 2.99 12 0.9 0.0
144 2 0 -25 42.705 85.41 0.44 2.98 6 30.8 1.0
145 3 3 6 42.727 85.455 0.44 2.98 12 47.3 4.8
146 0 0 27 42.758 85.516 0.441 2.97 2 50.0 0.9
147 3 1 20 42.913 85.826 0.442 2.96 12 40.8 3.5
148 4 2 -4 42.932 85.864 0.442 2.96 12 147.8 46.3
149 5 0 -10 43.19 86.379 0.444 2.94 6 59.1 3.7
150 4 2 5 43.259 86.518 0.445 2.93 12 37.8 3.0
151 3 2 16 43.269 86.538 0.445 2.93 12 25.8 1.4
152 2 2 21 43.471 86.941 0.447 2.92 12 0.1 0.0
153 5 0 11 43.951 87.903 0.451 2.89 6 20.0 0.4
154 4 1 -15 44.004 88.008 0.451 2.88 12 47.3 4.6
155 4 1 15 44.004 88.008 0.451 2.88 12 13.0 0.3
156 4 2 -7 44.129 88.258 0.452 2.88 12 41.5 3.6
157 4 0 19 44.288 88.576 0.453 2.87 6 95.6 9.4
158 3 3 9 44.36 88.72 0.454 2.86 12 51.0 5.3
159 3 2 -17 44.466 88.931 0.455 2.86 12 51.0 5.3
160 2 0 26 44.555 89.11 0.455 2.85 6 24.7 0.6
161 4 2 8 44.673 89.345 0.456 2.85 12 126.2 32.4
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 0 0 3 4.326 8.652 10.21134 1387.8 100.0 100.0 5.6
2 1 0 1 7.456 14.913 5.93574 288.4 20.8 20.7 5.6
3 1 0 2 7.868 15.735 5.62728 338.4 24.4 24.3 5.6
4 0 0 6 8.677 17.354 5.10567 154.5 11.1 11.1 5.6
5 1 0 4 9.337 18.675 4.74758 411.2 29.6 29.5 5.6
6 1 0 5 10.307 20.614 4.30504 111.5 8.0 8.0 5.6
7 1 0 7 12.546 25.093 3.54594 16.2 1.2 1.2 5.6
8 1 1 0 12.739 25.478 3.4932 273.5 19.7 19.5 5.6
9 1 1 3 13.477 26.954 3.30516 63.7 4.6 4.5 5.6
10 1 0 8 13.772 27.544 3.23567 98.6 7.1 7.0 5.6
11 2 0 1 14.825 29.649 3.01056 270.3 19.5 19.2 5.6
12 1 1 6 15.497 30.993 2.883 288.8 20.8 20.5 5.6
13 2 0 4 15.889 31.777 2.81364 356.5 25.7 25.3 5.6
14 1 0 10 16.37 32.74 2.73305 24.3 1.7 1.7 5.6
15 0 0 12 17.562 35.124 2.55283 125.5 9.0 8.9 5.7
16 1 0 11 17.727 35.454 2.52979 68.3 4.9 4.8 5.7
17 2 0 8 18.935 37.87 2.37379 15.2 1.1 1.1 5.7
18 2 1 2 19.911 39.823 2.26177 14.6 1.1 1.0 5.7
19 1 0 13 20.536 41.072 2.1958 70.7 5.1 5.0 5.7
20 2 1 4 20.581 41.162 2.19123 57.7 4.2 4.1 5.7
21 2 0 10 20.968 41.937 2.15252 32.2 2.3 2.3 5.7
22 2 1 5 21.071 42.143 2.14246 27.1 2.0 1.9 5.7
23 1 1 12 21.945 43.891 2.0611 27.2 2.0 1.9 5.7
24 1 0 14 21.983 43.967 2.05771 49.1 3.5 3.4 5.7
25 2 0 11 22.083 44.165 2.04892 16.5 1.2 1.2 5.7
26 0 0 15 22.158 44.317 2.04227 51.0 3.7 3.6 5.7
27 3 0 0 22.453 44.907 2.0168 18.7 1.3 1.3 5.7
28 3 0 3 22.912 45.823 1.97858 153.5 11.1 10.7 5.7
29 2 1 8 23.099 46.199 1.96337 85.8 6.2 6.0 5.7
30 3 0 6 24.246 48.491 1.87576 69.8 5.0 4.9 5.7
31 2 0 13 24.478 48.956 1.85903 15.9 1.1 1.1 5.7
32 2 1 10 24.856 49.711 1.83254 25.0 1.8 1.7 5.7
33 2 2 0 26.169 52.338 1.7466 235.7 17.0 16.4 5.8
34 1 0 17 26.488 52.976 1.72703 44.2 3.2 3.1 5.8
35 2 2 3 26.578 53.157 1.7216 37.9 2.7 2.6 5.8
36 0 0 18 26.911 53.822 1.70189 15.7 1.1 1.1 5.8
37 2 2 6 27.782 55.564 1.65258 28.4 2.0 2.0 5.8
38 3 1 4 28.029 56.058 1.63919 35.2 2.5 2.4 5.8
39 2 0 16 28.432 56.864 1.61783 200.2 14.4 13.8 5.8
40 3 0 12 29.127 58.253 1.58253 16.5 1.2 1.1 5.8
41 3 1 7 29.447 58.893 1.56684 33.8 2.4 2.3 5.8
42 4 0 1 30.655 61.309 1.51076 20.9 1.5 1.4 5.8
43 4 0 4 31.271 62.541 1.48393 38.7 2.8 2.6 5.8
44 4 0 5 31.637 63.274 1.46851 18.0 1.3 1.2 5.9
45 2 2 12 32.3 64.601 1.4415 97.8 7.0 6.7 5.9
46 2 0 19 32.777 65.553 1.42285 36.0 2.6 2.5 5.9
47 2 1 17 32.971 65.943 1.41538 49.2 3.5 3.3 5.9
48 4 0 8 33.198 66.396 1.40682 23.7 1.7 1.6 5.9
49 3 2 2 33.863 67.726 1.38239 36.4 2.6 2.5 5.9
50 2 0 20 34.311 68.621 1.36653 25.8 1.9 1.7 5.9
51 4 0 10 34.607 69.213 1.35628 29.6 2.1 2.0 5.9
52 1 1 21 34.906 69.812 1.3461 22.3 1.6 1.5 5.9
53 2 2 15 35.472 70.944 1.32737 45.5 3.3 3.1 5.9
54 4 1 0 35.691 71.382 1.32031 21.4 1.5 1.4 5.9
55 3 0 18 36.315 72.629 1.30067 23.9 1.7 1.6 6.0
56 4 1 6 37.056 74.113 1.27826 19.0 1.4 1.3 6.0
57 2 1 20 37.249 74.497 1.27261 16.6 1.2 1.1 6.0
58 2 0 22 37.515 75.03 1.26489 21.5 1.5 1.4 6.0
59 3 2 11 38.319 76.639 1.2423 15.2 1.1 1.0 6.0
60 2 0 23 39.19 78.38 1.219 16.2 1.2 1.1 6.0
61 3 2 13 40.095 80.189 1.19599 42.0 3.0 2.8 6.0
62 4 0 16 40.465 80.931 1.1869 33.9 2.4 2.2 6.1
63 3 0 21 40.669 81.338 1.18198 28.8 2.1 1.9 6.1
64 4 1 12 41.058 82.116 1.17274 14.1 1.0 0.9 6.1
65 3 3 0 41.416 82.833 1.1644 29.0 2.1 1.9 6.1
66 4 2 4 42.932 85.864 1.13088 49.8 3.6 3.3 6.1
67 4 2 8 44.673 89.345 1.09562 32.4 2.3 2.1 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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