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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GAUDEFROYITE
3, at 25'C, DN
Ca(8)Mn'''(6)O(6)[BO(3)](6)[CO(3)](2)
Hexagonal P 6(3)/m Z = 1
P6(3)/m
22 .7 .9
Ref.Str.:
S. M. Antao, I. Hassan (2008)
* Canad. Mineral., 46, 183-193
R: There are see U(ij) in the aticle. Structure was refined using synchorotron
high-resolution power X-ray-difraction data. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.6079 alpha = 90.0
b = 10.6079 beta = 90.0
c = 5.886 gamma = 120.0
Unit cell volume (cub. angs.) = 573.6
Molar volume ( cub.cm/mol.) = 345.5
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3333 0.6667 0.25 0.0 Ca = 1.00
2 0.1332 0.8323 0.25 0.0 Ca = 1.00
3 0.218 0.7629 0.75 0.0 B = 1.00
4 0.0 0.5 0.0 0.0 Mn = 1.00
5 0.0 0.0 0.0772 0.0 C = 0.5 , C = 0.0
6 0.0932 0.4735 0.25 0.0 O = 1.00
7 0.3211 0.9191 0.75 0.0 O = 1.00
8 0.3037 0.4704 0.5399 0.0 O = 1.00
9 0.0531 0.9044 0.5745 0.0 O = 0.5 , O = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3333 0.6667 0.25
2 2 0.1332 0.8323 0.25
3 3 0.218 0.7629 0.75
4 4 0.0 0.5 0.0
5 5 0.0 0.0 0.0772
6 6 0.0932 0.4735 0.25
7 7 0.3211 0.9191 0.75
8 8 0.3037 0.4704 0.5399
9 9 0.0531 0.9044 0.5745
10 2 0.1677 0.3009 0.25
11 2 0.6991 0.8668 0.25
12 3 0.2371 0.4551 0.75
13 3 0.5449 0.782 0.75
14 4 0.5 0.5 0.0
15 4 0.5 0.0 0.0
16 6 0.5265 0.6197 0.25
17 6 0.3803 0.9068 0.25
18 7 0.0809 0.402 0.75
19 7 0.598 0.6789 0.75
20 8 0.5296 0.8333 0.5399
21 8 0.1667 0.6963 0.5399
22 9 0.0956 0.1487 0.5745
23 9 0.8513 0.9469 0.5745
24 1 0.6667 0.3333 0.75
25 2 0.8668 0.1677 0.75
26 3 0.782 0.2371 0.25
27 4 0.0 0.5 0.5
28 5 0.0 0.0 0.5772
29 6 0.9068 0.5265 0.75
30 7 0.6789 0.0809 0.25
31 8 0.6963 0.5296 0.0399
32 9 0.9469 0.0956 0.0745
33 2 0.8323 0.6991 0.75
34 2 0.3009 0.1332 0.75
35 3 0.7629 0.5449 0.25
36 3 0.4551 0.218 0.25
37 4 0.5 0.5 0.5
38 4 0.5 0.0 0.5
39 6 0.4735 0.3803 0.75
40 6 0.6197 0.0932 0.75
41 7 0.9191 0.598 0.25
42 7 0.402 0.3211 0.25
43 8 0.4704 0.1667 0.0399
44 8 0.8333 0.3037 0.0399
45 9 0.9044 0.8513 0.0745
46 9 0.1487 0.0531 0.0745
47 5 0.0 0.0 0.4228
48 8 0.3037 0.4704 0.9601
49 9 0.0531 0.9044 0.9255
50 8 0.5296 0.8333 0.9601
51 8 0.1667 0.6963 0.9601
52 9 0.0956 0.1487 0.9255
53 9 0.8513 0.9469 0.9255
54 5 0.0 0.0 0.9228
55 8 0.6963 0.5296 0.4601
56 9 0.9469 0.0956 0.4255
57 8 0.4704 0.1667 0.4601
58 8 0.8333 0.3037 0.4601
59 9 0.9044 0.8513 0.4255
60 9 0.1487 0.0531 0.4255
X-ray density (g/cm cub.) = 3.53
MU (1/cm) = 438.941 Mass attenuation coefficient (cm**2/g) = 124.412
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 9
2.3382 6
2.587 8
2.339 6
2.3379 6
2.5867 8
2.5861 8
2.587 8
2.5867 8
2.5861 8
2 Ca 2.88 10
2.3675 9
2.329 6
2.3732 8
2.3855 7
2.7364 9
2.489 9
2.3675 9
2.3732 8
2.7364 9
2.489 9
3 B 1.872 3
1.4593 7
1.3929 8
1.3929 8
4 Mn 2.724 6
1.8707 6
2.2079 7
1.8707 6
2.2079 7
1.9586 8
1.9586 8
5 C ,C 1.472 3
1.3846 9
1.3845 9
1.3845 9
6 O 3.264 9
2.8235 8
3.0257 7
3.0257 7
2.6949 8
2.7558 7
2.722 8
2.8235 8
2.6949 8
2.722 8
7 O 3.264 11
2.9547 9
3.0257 6
3.0257 6
3.0435 8
2.4345 8
2.7557 6
2.8564 8
2.9547 9
3.0435 8
2.4345 8
2.8564 8
8 O 3.264 8
2.8235 6
2.6949 6
2.4345 7
3.0435 7
3.0046 9
2.7218 6
2.8563 7
2.4733 8
9 O ,O 3.264 14
2.9547 7
3.0046 8
2.398 9
2.398 9
3.2524 9
3.2524 9
3.2524 9
3.2524 9
2.066 9
3.1652 9
3.1652 9
2.9046 9
1.6389 9
1.6389 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 1 0 0 4.81 9.619 0.054 281.5 6 36.9 697.1
2 1 1 0 8.35 16.701 0.094 91.89 6 30.4 155.3
3 1 0 1 8.941 17.883 0.101 79.86 12 31.7 293.1
4 2 0 0 9.654 19.308 0.109 68.2 6 91.2 1034.3
5 1 1 1 11.273 22.547 0.127 49.44 12 14.9 39.9
6 2 0 1 12.281 24.563 0.138 41.33 12 26.7 107.4
7 1 2 0 12.817 25.634 0.144 37.78 6 24.0 39.7
8 2 1 0 12.817 25.634 0.144 37.78 6 0.2 0.0
9 3 0 0 14.569 29.138 0.163 28.79 6 62.5 205.2
10 1 2 1 14.925 29.851 0.167 27.34 12 77.5 598.1
11 2 1 1 14.925 29.851 0.167 27.34 12 39.1 152.7
12 0 0 2 15.173 30.346 0.17 26.39 2 7.8 1.0
13 1 0 2 15.952 31.904 0.178 23.69 12 25.9 58.1
14 3 0 1 16.472 32.944 0.184 22.1 12 65.0 341.1
15 2 2 0 16.885 33.77 0.189 20.95 6 166.5 1059.1
16 1 1 2 17.417 34.834 0.194 19.58 12 5.8 2.4
17 1 3 0 17.597 35.193 0.196 19.14 6 61.2 130.9
18 3 1 0 17.597 35.193 0.196 19.14 6 45.7 72.8
19 2 0 2 18.11 36.221 0.202 17.98 12 157.0 1615.8
20 2 2 1 18.577 37.154 0.207 17.0 12 36.4 82.2
21 1 3 1 19.234 38.468 0.214 15.74 12 64.7 240.0
22 3 1 1 19.234 38.468 0.214 15.74 12 37.7 81.6
23 4 0 0 19.596 39.192 0.218 15.1 6 47.7 62.7
24 1 2 2 20.066 40.132 0.223 14.33 12 60.8 193.5
25 2 1 2 20.066 40.132 0.223 14.33 12 47.2 116.4
26 4 0 1 21.101 42.202 0.234 12.81 12 59.2 163.6
27 3 0 2 21.285 42.571 0.236 12.56 12 54.9 138.1
28 2 3 0 21.437 42.874 0.237 12.36 6 64.9 94.8
29 3 2 0 21.437 42.874 0.237 12.36 6 71.2 114.3
30 1 4 0 22.596 45.193 0.249 10.98 6 25.4 12.9
31 4 1 0 22.596 45.193 0.249 10.98 6 13.3 3.5
32 2 3 1 22.843 45.686 0.252 10.71 12 41.7 68.1
33 3 2 1 22.843 45.686 0.252 10.71 12 21.5 18.1
34 2 2 2 23.016 46.031 0.254 10.53 12 0.2 0.0
35 1 3 2 23.57 47.141 0.26 9.98 12 4.2 0.6
36 3 1 2 23.57 47.141 0.26 9.98 12 79.5 230.1
37 1 0 3 23.669 47.338 0.261 9.89 12 56.6 115.6
38 1 4 1 23.948 47.896 0.263 9.63 12 57.1 114.3
39 4 1 1 23.948 47.896 0.263 9.63 12 25.3 22.4
40 1 1 3 24.746 49.492 0.272 8.94 12 30.9 31.1
41 5 0 0 24.786 49.573 0.272 8.9 6 103.1 172.6
42 4 0 2 25.178 50.356 0.276 8.59 12 154.0 743.3
43 2 0 3 25.272 50.544 0.277 8.52 12 41.3 53.1
44 3 3 0 25.829 51.658 0.283 8.11 6 18.9 5.3
45 5 0 1 26.052 52.104 0.285 7.95 12 74.8 162.3
46 2 4 0 26.339 52.678 0.288 7.75 6 25.9 9.5
47 4 2 0 26.339 52.678 0.288 7.75 6 97.2 133.6
48 2 3 2 26.714 53.428 0.292 7.51 12 41.0 45.9
49 3 2 2 26.714 53.428 0.292 7.51 12 82.9 188.3
50 1 2 3 26.804 53.608 0.293 7.45 12 49.6 66.8
51 2 1 3 26.804 53.608 0.293 7.45 12 33.9 31.3
52 3 3 1 27.059 54.119 0.295 7.29 12 22.1 13.0
53 2 4 1 27.553 55.107 0.3 7.0 12 10.5 2.8
54 4 2 1 27.553 55.107 0.3 7.0 12 42.5 46.0
55 1 4 2 27.704 55.409 0.302 6.91 12 30.2 23.0
56 4 1 2 27.704 55.409 0.302 6.91 12 55.1 76.5
57 3 0 3 27.792 55.585 0.303 6.86 12 49.8 62.0
58 1 5 0 27.829 55.659 0.303 6.84 6 54.7 37.3
59 5 1 0 27.829 55.659 0.303 6.84 6 80.1 80.0
60 1 5 1 29.002 58.004 0.315 6.23 12 6.3 0.9
61 5 1 1 29.002 58.004 0.315 6.23 12 72.5 119.3
62 2 2 3 29.233 58.466 0.317 6.12 12 19.1 8.1
63 5 0 2 29.619 59.238 0.321 5.94 12 5.3 0.6
64 1 3 3 29.703 59.407 0.322 5.9 12 29.1 18.3
65 3 1 3 29.703 59.407 0.322 5.9 12 8.7 1.6
66 6 0 0 30.204 60.408 0.327 5.69 6 160.4 266.7
67 3 3 2 30.548 61.095 0.33 5.55 12 48.9 48.3
68 3 4 0 30.665 61.331 0.331 5.5 6 50.0 25.1
69 4 3 0 30.665 61.331 0.331 5.5 6 62.7 39.4
70 2 4 2 31.006 62.012 0.334 5.37 12 114.0 254.4
71 4 2 2 31.006 62.012 0.334 5.37 12 142.7 398.6
72 4 0 3 31.088 62.176 0.335 5.33 12 11.6 2.6
73 6 0 1 31.321 62.641 0.337 5.25 12 5.3 0.5
74 0 0 4 31.565 63.13 0.34 5.16 2 244.9 188.1
75 2 5 0 31.576 63.152 0.34 5.15 6 1.8 0.0
76 5 2 0 31.576 63.152 0.34 5.15 6 48.5 22.1
77 3 4 1 31.772 63.545 0.342 5.08 12 45.8 38.9
78 4 3 1 31.772 63.545 0.342 5.08 12 25.8 12.3
79 1 0 4 32.015 64.03 0.344 5.0 12 44.8 36.7
80 1 5 2 32.358 64.716 0.347 4.89 12 53.2 50.4
81 5 1 2 32.358 64.716 0.347 4.89 12 1.4 0.0
82 2 3 3 32.438 64.876 0.348 4.86 12 49.3 43.1
83 3 2 3 32.438 64.876 0.348 4.86 12 8.4 1.3
84 2 5 1 32.665 65.331 0.35 4.79 12 27.0 12.8
85 5 2 1 32.665 65.331 0.35 4.79 12 14.0 3.4
86 1 1 4 32.904 65.809 0.353 4.71 12 39.9 27.3
87 1 4 3 33.322 66.643 0.357 4.59 12 19.1 6.1
88 4 1 3 33.322 66.643 0.357 4.59 12 12.6 2.6
89 2 0 4 33.344 66.689 0.357 4.58 12 42.2 29.7
90 1 6 0 33.355 66.71 0.357 4.58 6 9.5 0.7
91 6 1 0 33.355 66.71 0.357 4.58 6 4.2 0.1
92 1 6 1 34.415 68.83 0.367 4.29 12 23.4 8.6
93 6 1 1 34.415 68.83 0.367 4.29 12 3.4 0.2
94 6 0 2 34.548 69.096 0.368 4.26 12 61.6 58.9
95 1 2 4 34.648 69.296 0.369 4.23 12 23.9 8.8
96 2 1 4 34.648 69.296 0.369 4.23 12 29.1 13.1
97 3 4 2 34.978 69.956 0.372 4.15 12 27.4 11.4
98 4 3 2 34.978 69.956 0.372 4.15 12 9.1 1.2
99 5 0 3 35.055 70.11 0.373 4.13 12 64.2 62.1
100 3 0 4 35.504 71.009 0.377 4.03 12 32.8 15.8
101 4 4 0 35.515 71.029 0.377 4.03 6 145.3 155.0
102 2 5 2 35.831 71.662 0.38 3.96 12 17.6 4.5
103 5 2 2 35.831 71.662 0.38 3.96 12 14.3 2.9
104 3 3 3 35.907 71.815 0.381 3.94 12 18.4 4.9
105 3 5 0 35.939 71.879 0.381 3.93 6 52.1 19.5
106 5 3 0 35.939 71.879 0.381 3.93 6 30.9 6.9
107 7 0 0 35.939 71.879 0.381 3.93 6 6.3 0.3
108 2 4 3 36.33 72.661 0.385 3.85 12 11.3 1.8
109 4 2 3 36.33 72.661 0.385 3.85 12 39.2 21.6
110 4 4 1 36.546 73.092 0.387 3.81 12 3.0 0.1
111 2 2 4 36.773 73.546 0.389 3.76 12 130.5 233.8
112 3 5 1 36.966 73.932 0.39 3.73 12 6.3 0.5
113 5 3 1 36.966 73.932 0.39 3.73 12 21.4 6.2
114 7 0 1 36.966 73.932 0.39 3.73 12 5.2 0.4
115 1 3 4 37.192 74.385 0.392 3.68 12 41.2 22.8
116 3 1 4 37.192 74.385 0.392 3.68 12 16.5 3.7
117 2 6 0 37.202 74.405 0.392 3.68 6 58.9 23.3
118 6 2 0 37.202 74.405 0.392 3.68 6 66.7 29.9
119 1 6 2 37.513 75.026 0.395 3.63 12 83.4 92.0
120 6 1 2 37.513 75.026 0.395 3.63 12 28.9 11.0
121 1 5 3 37.588 75.176 0.396 3.61 12 52.0 35.6
122 5 1 3 37.588 75.176 0.396 3.61 12 70.1 64.8
123 2 6 1 38.216 76.432 0.402 3.51 12 6.2 0.5
124 6 2 1 38.216 76.432 0.402 3.51 12 16.1 3.3
125 4 0 4 38.44 76.88 0.404 3.47 12 38.3 18.6
126 1 7 0 39.274 78.548 0.411 3.35 6 1.5 0.0
127 7 1 0 39.274 78.548 0.411 3.35 6 16.0 1.6
128 4 4 2 39.58 79.159 0.414 3.31 12 10.6 1.4
129 6 0 3 39.654 79.307 0.414 3.3 12 12.6 1.9
130 2 3 4 39.675 79.35 0.414 3.3 12 31.3 11.8
131 3 2 4 39.675 79.35 0.414 3.3 12 37.4 16.8
132 3 5 2 39.989 79.979 0.417 3.26 12 29.9 10.7
133 5 3 2 39.989 79.979 0.417 3.26 12 6.9 0.6
134 7 0 2 39.989 79.979 0.417 3.26 12 30.3 10.9
135 3 4 3 40.063 80.126 0.418 3.25 12 53.0 33.3
136 4 3 3 40.063 80.126 0.418 3.25 12 6.6 0.5
137 1 7 1 40.272 80.544 0.42 3.22 12 13.4 2.1
138 7 1 1 40.272 80.544 0.42 3.22 12 25.9 7.9
139 1 4 4 40.493 80.985 0.422 3.2 12 6.2 0.4
140 4 1 4 40.493 80.985 0.422 3.2 12 7.5 0.7
141 2 5 3 40.879 81.757 0.425 3.15 12 32.0 11.8
142 5 2 3 40.879 81.757 0.425 3.15 12 39.7 18.1
143 4 5 0 40.91 81.819 0.425 3.15 6 2.3 0.0
144 5 4 0 40.91 81.819 0.425 3.15 6 40.9 9.6
145 2 6 2 41.212 82.424 0.428 3.12 12 65.1 48.1
146 6 2 2 41.212 82.424 0.428 3.12 12 105.6 126.7
147 1 0 5 41.276 82.551 0.428 3.11 12 7.4 0.6
148 3 6 0 41.722 83.444 0.432 3.06 6 57.4 18.4
149 6 3 0 41.722 83.444 0.432 3.06 6 41.4 9.6
150 4 5 1 41.899 83.797 0.433 3.05 12 4.3 0.2
151 5 4 1 41.899 83.797 0.433 3.05 12 23.3 6.0
152 1 1 5 42.087 84.174 0.435 3.03 12 0.2 0.0
153 5 0 4 42.117 84.235 0.435 3.03 12 62.1 42.5
154 8 0 0 42.127 84.254 0.435 3.03 6 38.4 8.2
155 2 0 5 42.491 84.983 0.438 2.99 12 13.5 2.0
156 1 6 3 42.501 85.002 0.439 2.99 12 33.2 12.0
157 6 1 3 42.501 85.002 0.439 2.99 12 0.4 0.0
158 3 6 1 42.708 85.416 0.44 2.98 12 57.4 35.8
159 6 3 1 42.708 85.416 0.44 2.98 12 9.2 0.9
160 3 3 4 42.926 85.852 0.442 2.96 12 12.3 1.6
161 8 0 1 43.112 86.224 0.444 2.95 12 10.0 1.1
162 1 7 2 43.236 86.472 0.445 2.94 12 62.2 41.4
163 7 1 2 43.236 86.472 0.445 2.94 12 39.2 16.5
164 2 4 4 43.33 86.66 0.445 2.93 12 27.5 8.1
165 4 2 4 43.33 86.66 0.445 2.93 12 51.9 28.7
166 2 7 0 43.339 86.679 0.445 2.93 6 30.0 4.8
167 7 2 0 43.339 86.679 0.445 2.93 6 62.4 20.8
168 1 2 5 43.703 87.405 0.448 2.9 12 56.3 33.6
169 2 1 5 43.703 87.405 0.448 2.9 12 25.3 6.8
170 2 7 1 44.322 88.643 0.454 2.86 12 45.8 21.9
171 7 2 1 44.322 88.643 0.454 2.86 12 71.6 53.6
172 3 0 5 44.509 89.017 0.455 2.85 12 42.0 18.4
173 4 4 3 44.518 89.036 0.455 2.85 12 7.9 0.6
174 1 5 4 44.539 89.078 0.455 2.85 12 28.5 8.5
175 5 1 4 44.539 89.078 0.455 2.85 12 59.9 37.3
176 4 5 2 44.848 89.697 0.458 2.84 12 37.4 14.4
177 5 4 2 44.848 89.697 0.458 2.84 12 67.6 47.2
178 3 5 3 44.921 89.842 0.458 2.83 12 3.3 0.1
179 5 3 3 44.921 89.842 0.458 2.83 12 19.8 4.0
180 7 0 3 44.921 89.842 0.458 2.83 12 0.2 0.0
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 0 0 4.81 9.619 9.18671 697.1 43.1 44.0 5.6
2 1 1 0 8.35 16.701 5.30395 155.3 9.6 9.8 5.6
3 1 0 1 8.941 17.883 4.95602 293.1 18.1 18.4 5.6
4 2 0 0 9.654 19.308 4.59336 1034.3 64.0 64.9 5.6
5 1 1 1 11.273 22.547 3.94021 39.9 2.5 2.5 5.6
6 2 0 1 12.281 24.563 3.62119 107.4 6.6 6.7 5.6
7 1 2 0 12.817 25.634 3.47225 39.7 2.5 2.5 5.6
8 3 0 0 14.569 29.138 3.06224 205.2 12.7 12.8 5.6
9 1 2 1 14.925 29.851 2.99065 750.8 46.5 46.7 5.6
10 1 0 2 15.952 31.904 2.8027 58.1 3.6 3.6 5.6
11 3 0 1 16.472 32.944 2.71658 341.1 21.1 21.2 5.6
12 2 2 0 16.885 33.77 2.65197 1059.1 65.5 65.7 5.7
13 1 3 0 17.597 35.193 2.54794 203.7 12.6 12.6 5.7
14 2 0 2 18.11 36.221 2.47801 1615.8 100.0 100.0 5.7
15 2 2 1 18.577 37.154 2.41789 82.2 5.1 5.1 5.7
16 1 3 1 19.234 38.468 2.33826 321.6 19.9 19.9 5.7
17 4 0 0 19.596 39.192 2.29668 62.7 3.9 3.9 5.7
18 1 2 2 20.066 40.132 2.24507 309.8 19.2 19.1 5.7
19 4 0 1 21.101 42.202 2.13957 163.6 10.1 10.1 5.7
20 3 0 2 21.285 42.571 2.12192 138.1 8.5 8.5 5.7
21 3 2 0 21.437 42.874 2.10758 209.1 12.9 12.9 5.7
22 1 4 0 22.596 45.193 2.0047 16.4 1.0 1.0 5.7
23 2 3 1 22.843 45.686 1.98421 86.2 5.3 5.3 5.7
24 3 1 2 23.57 47.141 1.92631 230.1 14.2 14.1 5.7
25 1 0 3 23.669 47.338 1.91873 115.6 7.2 7.1 5.7
26 1 4 1 23.948 47.896 1.89766 136.8 8.5 8.4 5.7
27 1 1 3 24.746 49.492 1.84014 31.1 1.9 1.9 5.7
28 5 0 0 24.786 49.573 1.83734 172.6 10.7 10.5 5.7
29 4 0 2 25.178 50.356 1.8106 743.3 46.0 45.3 5.8
30 2 0 3 25.272 50.544 1.8043 53.1 3.3 3.2 5.8
31 5 0 1 26.052 52.104 1.75388 162.3 10.0 9.9 5.8
32 4 2 0 26.339 52.678 1.73613 143.1 8.9 8.7 5.8
33 3 2 2 26.714 53.428 1.71351 234.2 14.5 14.2 5.8
34 1 2 3 26.804 53.608 1.70817 98.1 6.1 6.0 5.8
35 4 2 1 27.553 55.107 1.6652 48.8 3.0 3.0 5.8
36 4 1 2 27.704 55.409 1.65684 99.5 6.2 6.0 5.8
37 3 0 3 27.792 55.585 1.65201 62.0 3.8 3.8 5.8
38 5 1 0 27.829 55.659 1.64998 117.4 7.3 7.1 5.8
39 5 1 1 29.002 58.004 1.58874 119.3 7.4 7.2 5.8
40 1 3 3 29.703 59.407 1.55452 19.9 1.2 1.2 5.8
41 6 0 0 30.204 60.408 1.53112 266.7 16.5 16.0 5.8
42 3 3 2 30.548 61.095 1.51554 48.3 3.0 2.9 5.8
43 4 3 0 30.665 61.331 1.51029 64.5 4.0 3.9 5.8
44 4 2 2 31.006 62.012 1.49533 653.0 40.4 39.2 5.8
45 0 0 4 31.565 63.13 1.4715 210.2 13.0 12.6 5.9
46 3 4 1 31.772 63.545 1.4629 51.2 3.2 3.1 5.9
47 1 0 4 32.015 64.03 1.45298 36.7 2.3 2.2 5.9
48 1 5 2 32.358 64.716 1.43922 50.5 3.1 3.0 5.9
49 2 3 3 32.438 64.876 1.43605 44.4 2.7 2.7 5.9
50 2 5 1 32.665 65.331 1.42715 16.2 1.0 1.0 5.9
51 1 1 4 32.904 65.809 1.41794 27.3 1.7 1.6 5.9
52 2 0 4 33.344 66.689 1.40135 38.5 2.4 2.3 5.9
53 6 0 2 34.548 69.096 1.35829 58.9 3.6 3.5 5.9
54 2 1 4 34.648 69.296 1.35486 21.9 1.4 1.3 5.9
55 5 0 3 35.055 70.11 1.3411 62.1 3.8 3.7 5.9
56 4 4 0 35.515 71.029 1.32599 170.9 10.6 10.1 5.9
57 3 5 0 35.939 71.879 1.31239 26.6 1.6 1.6 5.9
58 4 2 3 36.33 72.661 1.30018 23.4 1.4 1.4 6.0
59 2 2 4 36.773 73.546 1.2867 233.8 14.5 13.7 6.0
60 6 2 0 37.202 74.405 1.27397 79.7 4.9 4.7 6.0
61 1 6 2 37.513 75.026 1.26495 103.0 6.4 6.0 6.0
62 5 1 3 37.588 75.176 1.2628 100.4 6.2 5.9 6.0
63 4 0 4 38.44 76.88 1.239 18.6 1.2 1.1 6.0
64 3 2 4 39.675 79.35 1.20652 30.5 1.9 1.8 6.0
65 7 0 2 39.989 79.979 1.19861 22.1 1.4 1.3 6.0
66 3 4 3 40.063 80.126 1.19678 33.8 2.1 2.0 6.0
67 5 2 3 40.879 81.757 1.17697 29.9 1.9 1.7 6.1
68 6 2 2 41.212 82.424 1.16913 174.8 10.8 10.1 6.1
69 3 6 0 41.722 83.444 1.15742 28.0 1.7 1.6 6.1
70 5 0 4 42.117 84.235 1.14855 50.7 3.1 2.9 6.1
71 3 6 1 42.708 85.416 1.13567 36.7 2.3 2.1 6.1
72 1 7 2 43.236 86.472 1.12449 57.9 3.6 3.3 6.1
73 7 2 0 43.339 86.679 1.12234 62.5 3.9 3.6 6.1
74 1 2 5 43.703 87.405 1.11487 40.4 2.5 2.3 6.2
75 7 2 1 44.322 88.643 1.10247 75.5 4.7 4.3 6.2
76 5 1 4 44.539 89.078 1.09821 64.9 4.0 3.7 6.2
77 5 4 2 44.848 89.697 1.09223 61.7 3.8 3.5 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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