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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METAVAUXITE
1, f-calcioferrite, g-metavauxite
FeAl(2)[PO(4)](2)(OH)(2).8H(2)O
Monoclinic P 2(1)/c Z = 2
P2(1)/c
10 .5 .1988
Ref.Str.:
1. Baur W.H., Rama Rao B. (1967)
* Naturwissenschaften, 54, 561
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.22 alpha = 90.0
b = 9.56 beta = 97.9
c = 6.94 gamma = 90.0
Unit cell volume (cub. angs.) = 671.63
Molar volume ( cub.cm/mol.) = 202.27
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 Fe = 1.00
2 0.511 0.254 0.129 0.0 Al = 1.00
3 0.328 0.538 0.074 0.0 P = 1.00
4 0.393 0.4 0.027 0.0 O = 1.00
5 0.388 0.598 0.27 0.0 O = 1.00
6 0.338 0.642 0.91 0.0 O = 1.00
7 0.18 0.507 0.078 0.0 O = 1.00
8 0.507 0.323 0.379 0.0 O = 1.00
9 0.357 0.138 0.15 0.0 O = 1.00
10 0.032 0.102 0.286 0.0 O = 1.00
11 0.123 0.355 0.379 0.0 O = 1.00
12 0.83 0.365 0.428 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 0.511 0.254 0.129
3 3 0.328 0.538 0.074
4 4 0.393 0.4 0.027
5 5 0.388 0.598 0.27
6 6 0.338 0.642 0.91
7 7 0.18 0.507 0.078
8 8 0.507 0.323 0.379
9 9 0.357 0.138 0.15
10 10 0.032 0.102 0.286
11 11 0.123 0.355 0.379
12 12 0.83 0.365 0.428
13 1 0.0 0.5 0.5
14 2 0.489 0.754 0.371
15 3 0.672 0.038 0.426
16 4 0.607 0.9 0.473
17 5 0.612 0.098 0.23
18 6 0.662 0.142 0.59
19 7 0.82 0.007 0.422
20 8 0.493 0.823 0.121
21 9 0.643 0.638 0.35
22 10 0.968 0.602 0.214
23 11 0.877 0.855 0.121
24 12 0.17 0.865 0.072
25 2 0.511 0.246 0.629
26 3 0.328 0.962 0.574
27 4 0.393 0.1 0.527
28 5 0.388 0.902 0.77
29 6 0.338 0.858 0.41
30 7 0.18 0.993 0.578
31 8 0.507 0.177 0.879
32 9 0.357 0.362 0.65
33 10 0.032 0.398 0.786
34 11 0.123 0.145 0.879
35 12 0.83 0.135 0.928
36 2 0.489 0.746 0.871
37 3 0.672 0.462 0.926
38 4 0.607 0.6 0.973
39 5 0.612 0.402 0.73
40 6 0.662 0.358 0.09
41 7 0.82 0.493 0.922
42 8 0.493 0.677 0.621
43 9 0.643 0.862 0.85
44 10 0.968 0.898 0.714
45 11 0.877 0.645 0.621
46 12 0.17 0.635 0.572
X-ray density (g/cm cub.) = 2.27
MU (1/cm) = 94.778 Mass attenuation coefficient (cm**2/g) = 41.705
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 2.592 6
2.1952 10
2.1206 11
2.1669 12
2.1206 11
2.1669 12
2.1952 10
2 Al 2.316 6
1.9154 4
1.8619 8
1.9471 9
1.8926 5
1.88 8
1.8863 6
3 P 2.232 4
1.5322 4
1.5251 5
1.5252 6
1.5453 7
4 O 3.264 10
2.5403 5
2.4904 6
2.4743 7
2.6617 8
2.6877 9
2.6993 8
2.6169 9
2.9673 4
3.2444 5
2.7532 6
5 O 3.264 9
2.5403 4
2.5158 6
2.5045 7
2.9513 8
2.6744 8
2.617 9
2.7422 6
3.2444 4
2.6339 8
6 O 3.264 10
2.4904 4
2.5158 5
2.4799 7
2.6477 8
3.0475 12
2.7422 5
3.2489 9
2.7532 4
2.7418 8
2.7107 12
7 O 3.264 6
2.4743 4
2.5045 5
2.4799 6
2.6738 11
2.6405 10
2.5764 10
8 O 3.264 9
2.6617 4
2.9513 5
2.7081 9
2.6744 5
2.6477 6
2.6993 4
2.6113 9
2.6339 5
2.7418 6
9 O 3.264 8
2.6877 4
2.7081 8
2.617 5
3.2361 12
2.6169 4
3.2489 6
2.6113 8
2.8327 11
10 O 3.264 7
2.6394 11
2.6405 7
2.9829 11
3.1471 12
2.5764 7
3.12 11
3.0207 12
11 O 3.264 7
2.6738 7
2.6394 10
3.0613 12
2.9829 10
2.8327 9
3.12 10
3.0022 12
12 O 3.264 7
3.0613 11
3.0475 6
3.2361 9
3.1471 10
3.0207 10
2.7107 6
3.0022 11
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 5.069 10.138 0.049 253.19 2 60.3 407.8
2 1 1 0 7.394 14.788 0.072 117.81 4 19.2 38.3
3 0 1 1 9.222 18.445 0.09 74.94 4 15.5 16.0
4 1 1 -1 10.03 20.06 0.097 63.02 4 52.9 156.2
5 2 0 0 10.179 20.357 0.099 61.13 2 76.7 159.6
6 0 2 0 10.785 21.57 0.105 54.21 2 65.1 101.8
7 1 1 1 11.037 22.075 0.107 51.67 4 103.7 493.0
8 2 1 0 11.535 23.069 0.112 47.13 4 27.0 30.4
9 1 2 0 11.943 23.886 0.116 43.82 4 90.4 317.4
10 2 1 -1 12.999 25.998 0.126 36.67 4 93.5 284.2
11 0 2 1 13.175 26.349 0.127 35.65 4 18.9 11.3
12 1 2 -1 13.762 27.525 0.133 32.5 4 26.9 20.8
13 1 2 1 14.527 29.053 0.14 28.97 4 19.2 9.5
14 2 1 1 14.564 29.129 0.141 28.81 4 63.8 104.0
15 2 2 0 14.915 29.83 0.144 27.38 4 37.0 33.2
16 0 0 2 15.084 30.169 0.145 26.72 2 82.3 80.2
17 1 0 -2 15.253 30.506 0.147 26.09 2 71.6 59.4
18 3 0 0 15.372 30.743 0.148 25.66 2 51.5 30.2
19 0 1 2 16.054 32.109 0.155 23.37 4 10.5 2.3
20 2 2 -1 16.095 32.19 0.155 23.24 4 34.0 23.9
21 1 1 -2 16.214 32.428 0.156 22.87 4 56.4 64.6
22 3 1 0 16.326 32.652 0.157 22.53 4 22.3 9.9
23 1 0 2 16.625 33.249 0.16 21.67 2 25.3 6.1
24 2 0 -2 17.085 34.17 0.164 20.42 2 40.7 15.0
25 3 1 -1 17.101 34.202 0.164 20.38 4 25.2 11.5
26 1 3 0 17.114 34.227 0.164 20.34 4 27.0 13.1
27 2 2 1 17.407 34.814 0.167 19.6 4 12.6 2.8
28 1 1 2 17.518 35.036 0.168 19.33 4 79.0 107.0
29 2 1 -2 17.958 35.917 0.172 18.31 4 35.8 20.8
30 0 3 1 18.022 36.044 0.173 18.17 4 44.0 31.2
31 1 3 -1 18.47 36.939 0.177 17.22 4 4.2 0.3
32 0 2 2 18.695 37.39 0.179 16.76 4 69.0 70.8
33 1 2 -2 18.835 37.67 0.18 16.49 4 78.5 90.1
34 3 2 0 18.934 37.867 0.181 16.3 4 119.2 205.2
35 3 1 1 18.948 37.895 0.182 16.27 4 13.7 2.7
36 1 3 1 19.064 38.128 0.183 16.05 4 75.9 82.1
37 2 3 0 19.371 38.742 0.185 15.5 4 20.3 5.7
38 2 0 2 19.515 39.031 0.187 15.24 2 15.9 1.7
39 3 2 -1 19.618 39.237 0.188 15.07 4 82.4 90.8
40 1 2 2 19.99 39.981 0.191 14.45 4 20.0 5.1
41 3 0 -2 20.182 40.364 0.193 14.15 2 3.7 0.1
42 2 1 2 20.299 40.597 0.194 13.97 4 8.5 0.9
43 2 3 -1 20.323 40.646 0.194 13.93 4 88.9 97.7
44 2 2 -2 20.385 40.769 0.195 13.84 4 5.4 0.4
45 4 0 0 20.698 41.395 0.198 13.37 2 14.4 1.2
46 3 1 -2 20.945 41.889 0.2 13.02 4 17.2 3.4
47 3 2 1 21.278 42.556 0.203 12.57 4 64.0 45.6
48 2 3 1 21.411 42.822 0.204 12.4 4 33.2 12.1
49 4 1 0 21.445 42.89 0.204 12.35 4 22.9 5.7
50 4 1 -1 21.804 43.608 0.208 11.9 4 74.5 58.6
51 0 4 0 21.978 43.956 0.209 11.69 2 19.4 2.0
52 0 3 2 22.505 45.01 0.214 11.08 4 50.6 25.2
53 2 2 2 22.513 45.027 0.214 11.07 4 29.6 8.6
54 1 4 0 22.615 45.23 0.215 10.96 4 15.5 2.3
55 1 3 -2 22.625 45.251 0.215 10.95 4 7.1 0.5
56 3 3 0 22.71 45.421 0.216 10.86 4 34.2 11.3
57 3 2 -2 23.109 46.218 0.219 10.44 4 43.1 17.2
58 3 3 -1 23.304 46.607 0.221 10.24 4 84.7 65.1
59 3 0 2 23.339 46.678 0.221 10.21 2 48.2 10.5
60 0 4 1 23.342 46.685 0.221 10.2 4 63.5 36.5
61 1 1 -3 23.536 47.072 0.223 10.01 4 45.7 18.6
62 4 2 0 23.573 47.146 0.224 9.98 4 21.3 4.0
63 1 3 2 23.628 47.256 0.224 9.92 4 5.2 0.2
64 0 1 3 23.667 47.333 0.224 9.89 4 2.8 0.1
65 1 4 -1 23.706 47.412 0.225 9.85 4 22.1 4.3
66 4 1 1 23.831 47.661 0.226 9.73 4 40.6 14.2
67 4 2 -1 23.906 47.813 0.227 9.66 4 65.8 37.1
68 2 3 -2 23.974 47.948 0.227 9.6 4 6.4 0.4
69 3 1 2 24.021 48.042 0.228 9.56 4 40.9 14.2
70 4 0 -2 24.148 48.296 0.229 9.45 2 2.8 0.0
71 1 4 1 24.194 48.389 0.229 9.41 4 3.5 0.1
72 2 4 0 24.449 48.897 0.231 9.18 4 42.5 14.7
73 2 1 -3 24.608 49.217 0.233 9.05 4 31.6 8.0
74 3 3 1 24.764 49.528 0.234 8.92 4 69.2 37.9
75 4 1 -2 24.813 49.626 0.235 8.88 4 27.9 6.1
76 1 1 3 24.986 49.973 0.236 8.74 4 102.1 80.8
77 2 4 -1 25.246 50.491 0.238 8.54 4 19.5 2.9
78 1 2 -3 25.528 51.056 0.241 8.32 4 27.5 5.6
79 0 2 3 25.651 51.303 0.242 8.23 4 82.0 49.1
80 4 2 1 25.806 51.612 0.243 8.12 4 46.8 15.8
81 2 3 2 25.87 51.74 0.244 8.08 4 53.2 20.3
82 3 2 2 25.985 51.971 0.245 7.99 4 40.8 11.8
83 2 4 1 26.172 52.345 0.247 7.86 4 12.7 1.1
84 5 0 0 26.219 52.437 0.247 7.83 2 19.1 1.3
85 3 3 -2 26.408 52.816 0.249 7.71 4 18.0 2.2
86 2 2 -3 26.541 53.082 0.25 7.62 4 39.0 10.3
87 4 2 -2 26.735 53.469 0.251 7.49 4 30.0 6.0
88 3 1 -3 26.776 53.552 0.252 7.47 4 33.1 7.2
89 4 3 0 26.829 53.659 0.252 7.43 4 11.6 0.9
90 5 1 0 26.846 53.692 0.252 7.42 4 4.6 0.1
91 1 2 3 26.899 53.798 0.253 7.39 4 29.8 5.8
92 5 1 -1 26.926 53.852 0.253 7.37 4 52.0 17.7
93 0 4 2 27.119 54.238 0.255 7.25 4 57.8 21.5
94 4 3 -1 27.133 54.267 0.255 7.25 4 39.4 10.0
95 1 4 -2 27.224 54.447 0.256 7.19 4 71.4 32.5
96 3 4 0 27.298 54.596 0.256 7.15 4 19.1 2.3
97 2 1 3 27.368 54.736 0.257 7.1 4 51.1 16.5
98 3 4 -1 27.818 55.637 0.261 6.85 4 25.6 4.0
99 4 0 2 27.828 55.657 0.261 6.84 2 18.5 1.0
100 1 4 2 28.104 56.209 0.263 6.69 4 19.1 2.2
101 2 4 -2 28.411 56.822 0.266 6.53 4 53.3 16.4
102 1 5 0 28.43 56.86 0.266 6.52 4 32.7 6.2
103 4 1 2 28.432 56.863 0.266 6.52 4 9.6 0.5
104 3 2 -3 28.605 57.21 0.268 6.43 4 34.9 6.9
105 1 3 -3 28.624 57.247 0.268 6.42 4 46.1 12.1
106 5 2 0 28.672 57.343 0.268 6.39 4 88.1 44.0
107 0 3 3 28.737 57.475 0.269 6.36 4 61.8 21.5
108 5 0 -2 28.747 57.494 0.269 6.36 2 21.8 1.3
109 5 2 -1 28.748 57.497 0.269 6.35 4 72.1 29.3
110 4 3 1 28.881 57.761 0.27 6.29 4 63.6 22.6
111 3 3 2 29.047 58.094 0.271 6.21 4 59.0 19.1
112 0 5 1 29.05 58.1 0.271 6.21 4 24.9 3.4
113 5 1 1 29.11 58.22 0.272 6.18 4 6.5 0.2
114 3 4 1 29.115 58.23 0.272 6.18 4 16.7 1.5
115 2 2 3 29.172 58.344 0.272 6.15 4 9.5 0.5
116 5 1 -2 29.338 58.675 0.274 6.07 4 11.9 0.8
117 1 5 -1 29.363 58.725 0.274 6.06 4 4.6 0.1
118 2 3 -3 29.564 59.127 0.276 5.97 4 78.1 32.3
119 4 3 -2 29.744 59.488 0.277 5.89 4 3.6 0.1
120 1 5 1 29.784 59.569 0.278 5.87 4 24.8 3.2
121 4 1 -3 29.876 59.752 0.278 5.83 4 45.2 10.5
122 1 3 3 29.898 59.795 0.279 5.82 4 77.0 30.6
123 2 5 0 30.005 60.01 0.28 5.77 4 25.1 3.2
124 2 4 2 30.11 60.219 0.28 5.73 4 26.3 3.5
125 4 2 2 30.194 60.388 0.281 5.69 4 21.8 2.4
126 3 4 -2 30.598 61.196 0.285 5.52 4 56.0 15.3
127 3 1 3 30.647 61.294 0.285 5.51 4 24.4 2.9
128 2 5 -1 30.702 61.405 0.285 5.48 4 44.2 9.5
129 5 2 1 30.848 61.697 0.287 5.43 4 6.5 0.2
130 4 4 0 30.982 61.963 0.288 5.37 4 110.5 58.2
131 1 0 -4 31.052 62.104 0.288 5.35 2 126.7 38.1
132 5 2 -2 31.068 62.137 0.288 5.34 4 4.1 0.1
133 4 4 -1 31.259 62.519 0.29 5.27 4 11.6 0.6
134 0 0 4 31.364 62.729 0.291 5.23 2 37.6 3.3
135 3 3 -3 31.499 62.998 0.292 5.18 4 40.7 7.6
136 2 5 1 31.521 63.042 0.292 5.17 4 87.6 35.2
137 5 3 0 31.562 63.124 0.293 5.16 4 47.9 10.5
138 4 2 -3 31.589 63.178 0.293 5.15 4 12.5 0.7
139 1 1 -4 31.616 63.233 0.293 5.14 4 9.0 0.4
140 5 3 -1 31.634 63.269 0.293 5.13 4 67.4 20.7
141 2 0 -4 31.746 63.493 0.294 5.09 2 23.6 1.3
142 0 1 4 31.926 63.852 0.296 5.03 4 14.8 1.0
143 6 0 0 32.016 64.032 0.296 5.0 2 156.6 54.4
144 2 3 3 32.035 64.069 0.297 4.99 4 12.5 0.7
145 2 1 -4 32.304 64.608 0.299 4.9 4 23.4 2.4
146 3 2 3 32.336 64.673 0.299 4.89 4 1.4 0.0
147 0 5 2 32.366 64.732 0.299 4.88 4 12.9 0.7
148 6 1 -1 32.443 64.886 0.3 4.86 4 18.4 1.5
149 1 5 -2 32.46 64.92 0.3 4.85 4 3.7 0.1
150 3 5 0 32.527 65.054 0.301 4.83 4 20.3 1.8
151 6 1 0 32.571 65.142 0.301 4.82 4 19.1 1.6
152 1 4 -3 32.631 65.263 0.301 4.8 4 29.5 3.7
153 1 0 4 32.668 65.335 0.302 4.79 2 20.5 0.9
154 0 4 3 32.737 65.474 0.302 4.77 4 38.2 6.2
155 5 0 2 32.867 65.734 0.303 4.73 2 65.2 8.9
156 4 4 1 32.87 65.739 0.303 4.72 4 14.1 0.8
157 3 5 -1 32.996 65.992 0.304 4.69 4 56.8 13.4
158 4 3 2 33.005 66.01 0.304 4.68 4 64.5 17.3
159 3 4 2 33.024 66.048 0.305 4.68 4 60.9 15.4
160 1 1 4 33.217 66.434 0.306 4.62 4 5.2 0.1
161 1 5 2 33.255 66.51 0.307 4.61 4 1.3 0.0
162 1 2 -4 33.278 66.557 0.307 4.6 4 35.8 5.2
163 3 0 -4 33.413 66.826 0.308 4.56 2 98.1 19.5
164 5 1 2 33.415 66.83 0.308 4.56 4 0.4 0.0
165 2 4 -3 33.505 67.009 0.309 4.54 4 20.1 1.6
166 2 5 -2 33.533 67.066 0.309 4.53 4 51.5 10.7
167 0 2 4 33.58 67.159 0.309 4.51 4 78.7 24.8
168 5 3 1 33.629 67.257 0.31 4.5 4 25.6 2.6
169 4 4 -2 33.673 67.347 0.31 4.49 4 69.0 18.9
170 5 1 -3 33.766 67.531 0.311 4.46 4 40.0 6.3
171 1 4 3 33.817 67.633 0.311 4.45 4 6.4 0.2
172 5 3 -2 33.839 67.677 0.311 4.44 4 40.7 6.5
173 6 0 -2 33.887 67.773 0.312 4.43 2 95.4 17.9
174 2 2 -4 33.948 67.896 0.312 4.41 4 62.5 15.3
175 3 1 -4 33.956 67.913 0.312 4.41 4 21.0 1.7
176 6 2 -1 34.083 68.167 0.313 4.38 4 11.6 0.5
177 0 6 0 34.151 68.302 0.314 4.36 2 31.6 1.9
178 3 5 1 34.175 68.35 0.314 4.35 4 34.9 4.7
179 6 2 0 34.209 68.418 0.314 4.34 4 27.8 3.0
180 4 3 -3 34.337 68.673 0.315 4.31 4 13.2 0.7
181 6 1 -2 34.426 68.853 0.316 4.29 4 11.6 0.5
182 1 6 0 34.631 69.262 0.318 4.24 4 61.7 14.3
183 4 1 3 34.694 69.388 0.318 4.22 4 87.6 28.7
184 6 1 1 34.8 69.6 0.319 4.19 4 4.4 0.1
185 1 2 4 34.84 69.679 0.319 4.18 4 52.6 10.3
186 2 0 4 34.904 69.807 0.32 4.17 2 16.0 0.5
187 5 2 2 35.033 70.066 0.321 4.14 4 45.2 7.5
188 3 3 3 35.054 70.108 0.321 4.13 4 16.0 0.9
189 2 5 2 35.089 70.177 0.321 4.12 4 69.3 17.6
190 0 6 1 35.188 70.376 0.322 4.1 4 2.8 0.0
191 3 4 -3 35.321 70.642 0.323 4.07 4 6.4 0.1
192 5 2 -3 35.376 70.752 0.324 4.06 4 50.0 9.0
193 5 4 0 35.381 70.761 0.324 4.06 4 19.2 1.3
194 2 1 4 35.436 70.873 0.324 4.04 4 0.6 0.0
195 5 4 -1 35.449 70.898 0.324 4.04 4 2.7 0.0
196 1 6 -1 35.47 70.94 0.324 4.04 4 18.0 1.2
197 3 5 -2 35.54 71.08 0.325 4.02 4 112.0 44.7
198 3 2 -4 35.563 71.126 0.325 4.01 4 1.8 0.0
199 2 4 3 35.828 71.656 0.327 3.96 4 13.0 0.6
200 1 6 1 35.852 71.705 0.327 3.95 4 34.4 4.2
201 4 5 0 35.896 71.792 0.328 3.94 4 26.4 2.4
202 1 3 -4 35.961 71.923 0.328 3.93 4 9.8 0.3
203 4 0 -4 35.985 71.971 0.328 3.92 2 0.3 0.0
204 6 2 -2 36.023 72.047 0.329 3.91 4 38.0 5.0
205 2 6 0 36.053 72.106 0.329 3.91 4 19.3 1.3
206 4 5 -1 36.154 72.309 0.33 3.89 4 22.4 1.7
207 0 3 4 36.252 72.504 0.331 3.87 4 14.4 0.7
208 4 2 3 36.286 72.571 0.331 3.86 4 23.0 1.8
209 6 2 1 36.39 72.779 0.332 3.84 4 26.4 2.4
210 4 1 -4 36.511 73.022 0.333 3.81 4 15.3 0.8
211 2 3 -4 36.609 73.217 0.333 3.8 4 26.9 2.4
212 2 6 -1 36.69 73.379 0.334 3.78 4 18.1 1.1
213 6 3 -1 36.74 73.479 0.334 3.77 4 33.5 3.8
214 4 4 2 36.75 73.5 0.334 3.77 4 4.7 0.1
215 6 3 0 36.861 73.722 0.335 3.75 4 0.3 0.0
216 2 2 4 37.015 74.029 0.337 3.72 4 100.6 33.3
217 5 4 1 37.345 74.69 0.339 3.66 4 20.9 1.4
218 1 5 -3 37.439 74.877 0.34 3.64 4 22.9 1.7
219 2 6 1 37.443 74.885 0.34 3.64 4 40.0 5.2
220 1 3 4 37.473 74.946 0.34 3.63 4 11.2 0.4
221 0 5 3 37.538 75.076 0.341 3.62 4 36.8 4.3
222 5 4 -2 37.546 75.092 0.341 3.62 4 12.5 0.5
223 5 3 2 37.661 75.321 0.342 3.6 4 39.7 5.0
224 4 5 1 37.663 75.326 0.342 3.6 4 55.8 9.9
225 3 5 2 37.809 75.618 0.343 3.58 4 97.4 30.1
226 5 3 -3 37.994 75.989 0.344 3.54 4 70.0 15.4
227 3 0 4 38.003 76.006 0.344 3.54 2 73.4 8.5
228 4 4 -3 38.023 76.047 0.344 3.54 4 12.5 0.5
229 4 2 -4 38.072 76.145 0.345 3.53 4 77.7 18.9
230 3 3 -4 38.176 76.352 0.346 3.52 4 5.9 0.1
231 7 0 0 38.208 76.415 0.346 3.51 2 28.8 1.3
232 0 6 2 38.226 76.452 0.346 3.51 4 58.9 10.8
233 2 5 -3 38.263 76.526 0.346 3.5 4 33.6 3.5
234 1 6 -2 38.313 76.627 0.347 3.49 4 52.6 8.6
235 6 1 -3 38.37 76.739 0.347 3.48 4 35.7 3.9
236 3 6 0 38.376 76.751 0.347 3.48 4 20.1 1.2
237 7 1 -1 38.417 76.835 0.347 3.48 4 58.7 10.6
238 4 5 -2 38.423 76.845 0.347 3.48 4 63.0 12.2
239 6 0 2 38.452 76.905 0.348 3.47 2 34.0 1.8
240 3 1 4 38.519 77.038 0.348 3.46 4 15.4 0.7
241 1 5 3 38.558 77.117 0.348 3.46 4 43.0 5.7
242 6 3 -2 38.625 77.25 0.349 3.45 4 54.0 8.9
243 3 4 3 38.713 77.427 0.35 3.43 4 1.0 0.0
244 7 1 0 38.723 77.445 0.35 3.43 4 43.6 5.8
245 3 6 -1 38.813 77.627 0.35 3.42 4 0.2 0.0
246 4 3 3 38.881 77.761 0.351 3.41 4 20.4 1.3
247 6 1 2 38.966 77.933 0.352 3.39 4 14.4 0.6
248 6 3 1 38.982 77.965 0.352 3.39 4 1.1 0.0
249 1 6 2 39.056 78.112 0.352 3.38 4 28.7 2.5
250 2 6 -2 39.317 78.633 0.354 3.34 4 29.1 2.5
251 5 0 -4 39.399 78.799 0.355 3.33 2 90.5 12.1
252 5 1 3 39.449 78.898 0.355 3.33 4 20.0 1.2
253 7 0 -2 39.584 79.168 0.356 3.31 2 60.3 5.3
254 1 4 -4 39.589 79.179 0.356 3.31 4 83.0 20.2
255 2 3 4 39.593 79.187 0.356 3.31 4 30.8 2.8
256 0 4 4 39.871 79.742 0.358 3.27 4 3.0 0.0
257 6 2 -3 39.907 79.813 0.359 3.27 4 9.5 0.3
258 5 1 -4 39.91 79.82 0.359 3.27 4 19.5 1.1
259 3 6 1 39.921 79.842 0.359 3.26 4 8.5 0.2
260 7 2 -1 39.954 79.908 0.359 3.26 4 21.5 1.3
261 3 5 -3 39.993 79.986 0.359 3.26 4 45.6 6.0
262 5 5 0 40.05 80.1 0.36 3.25 4 15.5 0.7
263 3 2 4 40.054 80.108 0.36 3.25 4 3.7 0.0
264 7 1 -2 40.094 80.188 0.36 3.24 4 3.3 0.0
265 5 5 -1 40.116 80.231 0.36 3.24 4 31.9 2.9
266 2 4 -4 40.217 80.434 0.361 3.23 4 28.4 2.3
267 7 2 0 40.256 80.512 0.361 3.22 4 55.2 8.7
268 6 4 -1 40.344 80.688 0.362 3.21 4 35.7 3.6
269 6 4 0 40.462 80.924 0.363 3.2 4 57.6 9.4
270 2 5 3 40.479 80.958 0.363 3.2 4 13.9 0.5
271 6 2 2 40.497 80.994 0.363 3.19 4 64.8 11.9
272 4 3 -4 40.631 81.261 0.364 3.18 4 4.3 0.1
273 1 1 -5 40.631 81.261 0.364 3.18 4 24.5 1.7
274 2 6 2 40.787 81.575 0.365 3.16 4 33.2 3.1
275 5 2 3 40.975 81.951 0.367 3.14 4 11.8 0.4
276 7 1 1 40.997 81.995 0.367 3.14 4 24.1 1.6
277 1 4 4 41.058 82.115 0.367 3.13 4 39.7 4.4
278 2 1 -5 41.072 82.144 0.367 3.13 4 44.4 5.5
279 0 1 5 41.094 82.187 0.367 3.13 4 41.9 4.9
280 3 6 -2 41.217 82.435 0.368 3.12 4 31.3 2.7
281 5 4 2 41.241 82.481 0.369 3.11 4 55.1 8.4
282 1 7 0 41.366 82.733 0.369 3.1 4 29.3 2.4
283 4 5 2 41.368 82.736 0.369 3.1 4 30.1 2.5
284 5 2 -4 41.432 82.864 0.37 3.09 4 28.3 2.2
285 4 6 0 41.557 83.115 0.371 3.08 4 2.2 0.0
286 5 4 -3 41.567 83.133 0.371 3.08 4 34.7 3.3
287 7 2 -2 41.615 83.229 0.371 3.07 4 62.3 10.6
288 3 4 -4 41.744 83.489 0.372 3.06 4 31.3 2.7
289 4 6 -1 41.805 83.61 0.373 3.06 4 16.1 0.7
290 0 7 1 41.893 83.786 0.373 3.05 4 45.9 5.7
291 4 0 4 41.922 83.844 0.373 3.05 2 14.2 0.3
292 5 5 1 41.944 83.888 0.374 3.04 4 30.4 2.5
293 5 5 -2 42.139 84.278 0.375 3.03 4 25.1 1.7
294 1 2 -5 42.148 84.295 0.375 3.02 4 34.6 3.2
295 1 7 -1 42.161 84.321 0.375 3.02 4 41.4 4.6
296 6 4 -2 42.184 84.368 0.375 3.02 4 37.7 3.8
297 3 1 -5 42.412 84.824 0.377 3.0 4 45.3 5.5
298 4 1 4 42.426 84.852 0.377 3.0 4 1.9 0.0
299 4 4 3 42.435 84.869 0.377 3.0 4 11.4 0.3
300 6 3 -3 42.438 84.876 0.377 3.0 4 17.3 0.8
301 1 1 5 42.455 84.91 0.377 3.0 4 39.6 4.2
302 7 3 -1 42.485 84.969 0.378 3.0 4 8.6 0.2
303 7 2 1 42.512 85.024 0.378 2.99 4 4.4 0.1
304 1 7 1 42.524 85.049 0.378 2.99 4 18.8 0.9
305 6 4 1 42.534 85.069 0.378 2.99 4 12.3 0.4
306 3 3 4 42.584 85.167 0.378 2.99 4 13.7 0.5
307 2 2 -5 42.586 85.172 0.378 2.99 4 9.6 0.2
308 4 5 -3 42.603 85.207 0.378 2.99 4 11.8 0.4
309 0 2 5 42.608 85.215 0.378 2.99 4 5.6 0.1
310 2 7 0 42.716 85.432 0.379 2.98 4 22.4 1.3
311 7 3 0 42.783 85.566 0.38 2.97 4 10.5 0.3
312 6 3 2 43.022 86.043 0.381 2.95 4 33.2 2.9
313 1 6 -3 43.042 86.084 0.382 2.95 4 22.5 1.3
314 2 4 4 43.135 86.27 0.382 2.94 4 16.2 0.7
315 0 6 3 43.138 86.276 0.382 2.94 4 68.3 12.2
316 4 6 1 43.259 86.518 0.383 2.93 4 15.3 0.6
317 3 5 3 43.277 86.553 0.383 2.93 4 28.7 2.1
318 2 7 -1 43.325 86.65 0.384 2.93 4 5.1 0.1
319 3 6 2 43.4 86.801 0.384 2.92 4 28.0 2.0
320 5 3 3 43.496 86.991 0.385 2.92 4 19.5 1.0
321 6 0 -4 43.631 87.261 0.386 2.91 2 32.0 1.3
322 7 1 -3 43.7 87.401 0.386 2.9 4 5.9 0.1
323 2 6 -3 43.842 87.684 0.387 2.89 4 13.8 0.5
324 3 2 -5 43.92 87.84 0.388 2.89 4 22.9 1.3
325 4 2 4 43.934 87.868 0.388 2.89 4 38.0 3.7
326 5 3 -4 43.949 87.898 0.388 2.89 4 12.0 0.4
327 1 2 5 43.963 87.926 0.388 2.89 4 26.7 1.8
328 4 6 -2 43.997 87.994 0.388 2.88 4 11.7 0.3
329 2 7 1 44.05 88.101 0.389 2.88 4 67.5 11.6
330 1 6 3 44.13 88.259 0.389 2.88 4 21.3 1.2
331 7 3 -2 44.13 88.261 0.389 2.88 4 62.4 9.9
332 6 1 -4 44.133 88.265 0.389 2.88 4 9.1 0.2
333 1 5 -4 44.135 88.271 0.389 2.88 4 4.0 0.0
334 4 4 -4 44.158 88.317 0.389 2.87 4 16.6 0.7
335 0 5 4 44.413 88.825 0.391 2.86 4 23.1 1.4
336 4 1 -5 44.641 89.283 0.393 2.85 4 3.0 0.0
337 1 3 -5 44.66 89.32 0.393 2.85 4 10.1 0.3
338 7 0 2 44.687 89.373 0.393 2.84 2 1.0 0.0
339 2 1 5 44.706 89.412 0.393 2.84 4 47.1 5.6
340 2 5 -4 44.753 89.506 0.394 2.84 4 11.9 0.4
341 0 7 2 44.809 89.618 0.394 2.84 4 68.6 11.8
342 6 5 -1 44.879 89.757 0.394 2.83 4 4.5 0.1
343 1 7 -2 44.894 89.789 0.395 2.83 4 88.4 19.6
344 6 1 3 44.948 89.895 0.395 2.83 4 20.6 1.1
345 3 7 0 44.955 89.91 0.395 2.83 4 0.2 0.0
346 8 0 0 44.981 89.962 0.395 2.83 2 54.8 3.8
347 6 5 0 44.995 89.99 0.395 2.83 4 18.4 0.8
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 5.069 10.138 10.12301 407.8 82.7 83.3 5.6
2 1 1 0 7.394 14.788 6.95046 38.3 7.8 7.8 5.6
3 0 1 1 9.222 18.445 5.58111 16.0 3.2 3.3 5.6
4 1 1 -1 10.03 20.06 5.13583 156.2 31.7 31.7 5.6
5 2 0 0 10.179 20.357 5.0615 159.6 32.4 32.4 5.6
6 0 2 0 10.785 21.57 4.78 101.8 20.6 20.7 5.6
7 1 1 1 11.037 22.075 4.67204 493.0 100.0 100.0 5.6
8 2 1 0 11.535 23.069 4.47323 30.4 6.2 6.2 5.6
9 1 2 0 11.943 23.886 4.32236 317.4 64.4 64.3 5.6
10 2 1 -1 12.999 25.998 3.97661 284.2 57.6 57.5 5.6
11 0 2 1 13.175 26.349 3.92446 11.3 2.3 2.3 5.6
12 1 2 -1 13.762 27.525 3.7599 20.8 4.2 4.2 5.6
13 1 2 1 14.527 29.053 3.56602 9.5 1.9 1.9 5.6
14 2 1 1 14.564 29.129 3.55698 104.0 21.1 21.0 5.6
15 2 2 0 14.915 29.83 3.47523 33.2 6.7 6.7 5.6
16 0 0 2 15.084 30.169 3.43707 80.2 16.3 16.2 5.6
17 1 0 -2 15.253 30.506 3.39996 59.4 12.0 12.0 5.6
18 3 0 0 15.372 30.743 3.37434 30.2 6.1 6.1 5.6
19 2 2 -1 16.095 32.19 3.22644 23.9 4.8 4.8 5.6
20 1 1 -2 16.214 32.428 3.2034 64.6 13.1 13.0 5.6
21 3 1 0 16.326 32.652 3.18194 9.9 2.0 2.0 5.6
22 1 0 2 16.625 33.249 3.1264 6.1 1.2 1.2 5.6
23 2 0 -2 17.085 34.17 3.04457 26.5 5.4 5.3 5.7
24 1 3 0 17.114 34.227 3.03962 13.1 2.7 2.6 5.7
25 1 1 2 17.518 35.036 2.97153 107.0 21.7 21.5 5.7
26 2 1 -2 17.958 35.917 2.90101 20.8 4.2 4.2 5.7
27 0 3 1 18.022 36.044 2.89112 31.2 6.3 6.3 5.7
28 0 2 2 18.695 37.39 2.79055 70.8 14.4 14.2 5.7
29 1 2 -2 18.835 37.67 2.77058 90.1 18.3 18.0 5.7
30 3 2 0 18.934 37.867 2.75666 208.0 42.2 41.6 5.7
31 1 3 1 19.064 38.128 2.73848 82.1 16.6 16.4 5.7
32 2 3 0 19.371 38.742 2.69671 5.7 1.2 1.1 5.7
33 3 2 -1 19.618 39.237 2.66402 90.8 18.4 18.1 5.7
34 1 2 2 19.99 39.981 2.61645 5.1 1.0 1.0 5.7
35 2 3 -1 20.323 40.646 2.57538 97.7 19.8 19.5 5.7
36 3 2 1 21.278 42.556 2.46477 45.6 9.3 9.1 5.7
37 2 3 1 21.411 42.822 2.45019 12.1 2.5 2.4 5.7
38 4 1 0 21.445 42.89 2.44648 5.7 1.2 1.1 5.7
39 4 1 -1 21.804 43.608 2.40815 58.6 11.9 11.7 5.7
40 0 3 2 22.505 45.01 2.33683 33.7 6.8 6.7 5.7
41 3 3 0 22.71 45.421 2.31682 11.3 2.3 2.2 5.7
42 3 2 -2 23.109 46.218 2.27897 17.2 3.5 3.4 5.7
43 3 3 -1 23.304 46.607 2.261 65.1 13.2 12.9 5.7
44 0 4 1 23.342 46.685 2.25745 47.0 9.5 9.3 5.7
45 1 1 -3 23.536 47.072 2.23993 18.6 3.8 3.7 5.7
46 4 1 1 23.831 47.661 2.21382 14.2 2.9 2.8 5.7
47 4 2 -1 23.906 47.813 2.20721 37.1 7.5 7.4 5.7
48 3 1 2 24.021 48.042 2.1973 14.2 2.9 2.8 5.7
49 2 4 0 24.449 48.897 2.16118 14.7 3.0 2.9 5.7
50 2 1 -3 24.608 49.217 2.14801 8.0 1.6 1.6 5.7
51 3 3 1 24.764 49.528 2.13534 37.9 7.7 7.5 5.7
52 4 1 -2 24.813 49.626 2.13141 6.1 1.2 1.2 5.7
53 1 1 3 24.986 49.973 2.11756 80.8 16.4 16.0 5.7
54 1 2 -3 25.528 51.056 2.07553 5.6 1.1 1.1 5.8
55 0 2 3 25.651 51.303 2.06624 49.1 10.0 9.7 5.8
56 4 2 1 25.806 51.612 2.0547 15.8 3.2 3.1 5.8
57 2 3 2 25.87 51.74 2.04997 20.3 4.1 4.0 5.8
58 3 2 2 25.985 51.971 2.04148 11.8 2.4 2.3 5.8
59 2 2 -3 26.541 53.082 2.00176 10.3 2.1 2.0 5.8
60 4 2 -2 26.735 53.469 1.98831 6.0 1.2 1.2 5.8
61 3 1 -3 26.776 53.552 1.98546 7.2 1.5 1.4 5.8
62 5 1 -1 26.926 53.852 1.97521 23.5 4.8 4.6 5.8
63 0 4 2 27.119 54.238 1.96223 31.5 6.4 6.2 5.8
64 1 4 -2 27.224 54.447 1.95525 32.5 6.6 6.4 5.8
65 2 1 3 27.368 54.736 1.94574 16.5 3.3 3.2 5.8
66 3 4 -1 27.818 55.637 1.91669 5.0 1.0 1.0 5.8
67 2 4 -2 28.411 56.822 1.87995 23.1 4.7 4.5 5.8
68 1 3 -3 28.624 57.247 1.86714 19.0 3.9 3.7 5.8
69 5 2 0 28.672 57.343 1.86427 44.0 8.9 8.6 5.8
70 5 2 -1 28.748 57.497 1.85972 52.2 10.6 10.2 5.8
71 4 3 1 28.881 57.761 1.85193 22.6 4.6 4.4 5.8
72 3 3 2 29.047 58.094 1.84223 22.6 4.6 4.4 5.8
73 2 3 -3 29.564 59.127 1.81289 32.3 6.5 6.3 5.8
74 1 3 3 29.898 59.795 1.79447 41.2 8.3 8.0 5.8
75 3 4 -2 30.598 61.196 1.75725 15.3 3.1 3.0 5.8
76 2 5 -1 30.702 61.405 1.75186 9.5 1.9 1.8 5.8
77 4 4 0 30.982 61.963 1.73761 58.2 11.8 11.3 5.8
78 1 0 -4 31.052 62.104 1.73408 38.1 7.7 7.4 5.8
79 2 5 1 31.521 63.042 1.71087 42.8 8.7 8.3 5.9
80 5 3 0 31.562 63.124 1.70887 11.2 2.3 2.2 5.9
81 5 3 -1 31.634 63.269 1.70536 20.7 4.2 4.0 5.9
82 6 0 0 32.016 64.032 1.68717 55.1 11.2 10.7 5.9
83 0 4 3 32.737 65.474 1.65402 6.2 1.3 1.2 5.9
84 5 0 2 32.867 65.734 1.6482 9.7 2.0 1.9 5.9
85 3 4 2 33.024 66.048 1.64123 46.0 9.3 8.9 5.9
86 1 2 -4 33.278 66.557 1.63012 5.2 1.1 1.0 5.9
87 3 0 -4 33.413 66.826 1.62431 19.5 3.9 3.8 5.9
88 2 5 -2 33.533 67.066 1.61918 12.3 2.5 2.4 5.9
89 0 2 4 33.58 67.159 1.61719 24.8 5.0 4.8 5.9
90 4 4 -2 33.673 67.347 1.61322 18.9 3.8 3.7 5.9
91 5 1 -3 33.766 67.531 1.60933 6.3 1.3 1.2 5.9
92 5 3 -2 33.839 67.677 1.60627 6.5 1.3 1.3 5.9
93 6 0 -2 33.887 67.773 1.60427 17.9 3.6 3.4 5.9
94 2 2 -4 33.948 67.896 1.6017 17.0 3.4 3.3 5.9
95 3 5 1 34.175 68.35 1.59236 6.6 1.3 1.3 5.9
96 1 6 0 34.631 69.262 1.57396 14.3 2.9 2.7 5.9
97 4 1 3 34.694 69.388 1.57146 28.7 5.8 5.5 5.9
98 1 2 4 34.84 69.679 1.56571 10.3 2.1 2.0 5.9
99 5 2 2 35.033 70.066 1.55817 8.4 1.7 1.6 5.9
100 2 5 2 35.089 70.177 1.55601 17.6 3.6 3.4 5.9
101 5 2 -3 35.376 70.752 1.54499 10.3 2.1 2.0 5.9
102 3 5 -2 35.54 71.08 1.5388 44.8 9.1 8.6 5.9
103 6 2 -2 36.023 72.047 1.52089 5.0 1.0 1.0 5.9
104 2 2 4 37.015 74.029 1.48577 33.3 6.8 6.3 6.0
105 2 6 1 37.443 74.885 1.47123 6.8 1.4 1.3 6.0
106 4 5 1 37.663 75.326 1.46389 15.0 3.0 2.8 6.0
107 3 5 2 37.809 75.618 1.45909 30.1 6.1 5.7 6.0
108 5 3 -3 37.994 75.989 1.45303 24.3 4.9 4.6 6.0
109 4 2 -4 38.072 76.145 1.4505 18.9 3.8 3.6 6.0
110 0 6 2 38.226 76.452 1.44556 12.1 2.4 2.3 6.0
111 1 6 -2 38.313 76.627 1.44276 8.6 1.7 1.6 6.0
112 6 1 -3 38.37 76.739 1.44097 5.2 1.1 1.0 6.0
113 4 5 -2 38.423 76.845 1.4393 24.6 5.0 4.7 6.0
114 1 5 3 38.558 77.117 1.43501 5.7 1.1 1.1 6.0
115 6 3 -2 38.625 77.25 1.43293 8.9 1.8 1.7 6.0
116 7 1 0 38.723 77.445 1.42988 5.8 1.2 1.1 6.0
117 5 0 -4 39.399 78.799 1.40922 12.1 2.5 2.3 6.0
118 1 4 -4 39.589 79.179 1.40356 28.3 5.7 5.3 6.0
119 3 5 -3 39.993 79.986 1.39174 6.0 1.2 1.1 6.0
120 7 2 0 40.256 80.512 1.38418 8.7 1.8 1.6 6.1
121 6 4 0 40.462 80.924 1.37833 10.0 2.0 1.9 6.1
122 6 2 2 40.497 80.994 1.37735 11.9 2.4 2.2 6.1
123 2 1 -5 41.072 82.144 1.36142 14.7 3.0 2.8 6.1
124 5 4 2 41.241 82.481 1.35684 11.1 2.2 2.1 6.1
125 7 2 -2 41.615 83.229 1.34684 10.6 2.1 2.0 6.1
126 0 7 1 41.893 83.786 1.33953 6.0 1.2 1.1 6.1
127 1 7 -1 42.161 84.321 1.33261 13.3 2.7 2.5 6.1
128 3 1 -5 42.412 84.824 1.32619 6.6 1.3 1.2 6.1
129 0 6 3 43.138 86.276 1.30815 12.2 2.5 2.3 6.1
130 4 2 4 43.934 87.868 1.28916 7.2 1.5 1.3 6.2
131 2 7 1 44.05 88.101 1.28646 11.6 2.4 2.1 6.2
132 7 3 -2 44.13 88.261 1.2846 12.0 2.4 2.2 6.2
133 2 1 5 44.706 89.412 1.2715 5.6 1.1 1.0 6.2
134 0 7 2 44.809 89.618 1.26919 11.8 2.4 2.2 6.2
135 1 7 -2 44.894 89.789 1.2673 19.6 4.0 3.6 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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