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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BRUSHITE
1, at 4.2'K, f-newberyite
CaHPO(4).2H(2)O
Monoclinic I a Z = 4
Ia
11 .1 .1907
Ref.Str.:
Schofield P.F., Knight K.S., van der Houwen J.A.M., Valsami-Jones E. (2004)
* Phys. Chem. Minerals, 31, 606-624
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.799 alpha = 90.0
b = 15.1254 beta = 116.43
c = 6.184 gamma = 90.0
Unit cell volume (cub. angs.) = 485.72
Molar volume ( cub.cm/mol.) = 73.14
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5 0.3274 0.25 0.0 Ca = 1.00
2 0.9906 0.3227 0.7285 0.0 P = 1.00
3 0.9903 0.3679 0.9649 0.0 O = 1.00
4 0.2556 0.2819 0.8215 0.0 O = 1.00
5 0.935 0.3933 0.5415 0.0 O = 1.00
6 0.7791 0.2532 0.6355 0.0 O = 1.00
7 0.3676 0.4258 0.4861 0.0 H(2)O = 1.00
8 0.5257 0.4464 0.0135 0.0 H(2)O = 1.00
9 0.9021 0.3303 0.0346 0.0 H = 1.00
10 0.3844 0.4894 0.492 0.0 H = 1.00
11 0.205 0.4122 0.4862 0.0 H = 1.00
12 0.5117 0.5107 0.016 0.0 H = 1.00
13 0.5007 0.4332 0.8546 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.3274 0.25
2 2 0.9906 0.3227 0.7285
3 3 0.9903 0.3679 0.9649
4 4 0.2556 0.2819 0.8215
5 5 0.935 0.3933 0.5415
6 6 0.7791 0.2532 0.6355
7 7 0.3676 0.4258 0.4861
8 8 0.5257 0.4464 0.0135
9 9 0.9021 0.3303 0.0346
10 10 0.3844 0.4894 0.492
11 11 0.205 0.4122 0.4862
12 12 0.5117 0.5107 0.016
13 13 0.5007 0.4332 0.8546
14 1 0.0 0.6726 0.25
15 2 0.4906 0.6773 0.7285
16 3 0.4903 0.6321 0.9649
17 4 0.7556 0.7181 0.8215
18 5 0.435 0.6067 0.5415
19 6 0.2791 0.7468 0.6355
20 7 0.8676 0.5742 0.4861
21 8 0.0257 0.5536 0.0135
22 9 0.4021 0.6697 0.0346
23 10 0.8844 0.5106 0.492
24 11 0.705 0.5878 0.4862
25 12 0.0117 0.4893 0.016
26 13 0.0007 0.5668 0.8546
27 1 0.0 0.8274 0.75
28 2 0.4906 0.8227 0.2285
29 3 0.4903 0.8679 0.4649
30 4 0.7556 0.7819 0.3215
31 5 0.435 0.8933 0.0415
32 6 0.2791 0.7532 0.1355
33 7 0.8676 0.9258 0.9861
34 8 0.0257 0.9464 0.5135
35 9 0.4021 0.8303 0.5346
36 10 0.8844 0.9894 0.992
37 11 0.705 0.9122 0.9862
38 12 0.0117 0.0107 0.516
39 13 0.0007 0.9332 0.3546
40 1 0.5 0.1726 0.75
41 2 0.9906 0.1773 0.2285
42 3 0.9903 0.1321 0.4649
43 4 0.2556 0.2181 0.3215
44 5 0.935 0.1067 0.0415
45 6 0.7791 0.2468 0.1355
46 7 0.3676 0.0742 0.9861
47 8 0.5257 0.0536 0.5135
48 9 0.9021 0.1697 0.5346
49 10 0.3844 0.0106 0.992
50 11 0.205 0.0878 0.9862
51 12 0.5117 0.9893 0.516
52 13 0.5007 0.0668 0.3546
X-ray density (g/cm cub.) = 2.41
MU (1/cm) = 135.891 Mass attenuation coefficient (cm**2/g) = 56.442
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 3.048 8
2.7534 3
2.4821 4
2.561 5
2.4754 6
2.436 7
2.3654 8
2.3442 4
2.3722 6
2 P 2.4 4
1.6146 3
1.5121 4
1.4999 5
1.5206 6
3 O 3.432 9
2.4617 4
2.5216 5
2.5374 6
3.1088 7
3.2108 8
3.0789 8
2.8226 8
3.0567 4
2.668 6
4 O 3.432 10
2.4617 3
2.5354 5
2.5135 6
3.265 7
2.898 8
3.0567 3
3.2391 4
3.2391 4
2.8321 6
3.277 7
5 O 3.432 8
2.5216 3
2.5354 4
2.4726 6
2.7235 7
3.1909 7
3.1688 8
2.7636 7
3.1639 6
6 O 3.432 10
2.5374 3
2.5135 4
2.4726 5
3.3765 7
2.668 3
2.8321 4
3.1639 5
3.0935 6
3.0935 6
3.2949 8
7 H(2)O 3.6 10
3.1088 3
3.265 4
3.1909 5
2.7235 5
3.3765 6
2.9854 8
3.4444 8
2.7636 5
3.3243 8
3.277 4
8 H(2)O 3.6 12
3.0789 3
3.2108 3
2.898 4
3.1688 5
3.4639 5
3.4444 7
2.9854 7
2.8226 3
3.3243 7
3.3221 8
3.3221 8
3.2949 6
9 H 1.8 2
0.9834 3
1.6998 6
10 H 1.8 1
0.9659 7
11 H 1.8 2
1.7683 5
0.9654 7
12 H 1.8 1
0.9766 8
13 H 1.8 1
0.9485 8
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 2 0 5.846 11.692 0.066 189.82 2 80.6 1046.3
2 0 1 1 8.518 17.037 0.096 88.21 4 3.6 1.9
3 1 1 0 9.023 18.046 0.102 78.38 4 11.6 17.9
4 1 2 -1 10.524 21.047 0.119 57.05 4 100.4 974.8
5 0 4 0 11.754 23.507 0.132 45.31 2 41.5 66.2
6 0 3 1 11.924 23.848 0.134 43.97 4 5.8 2.5
7 1 3 0 12.295 24.589 0.138 41.23 4 16.9 20.0
8 1 4 -1 14.71 29.42 0.165 28.2 4 126.5 765.0
9 1 1 -2 14.8 29.601 0.166 27.83 4 31.6 47.0
10 1 2 1 15.352 30.704 0.172 25.73 4 105.8 488.1
11 2 1 -1 15.699 31.398 0.176 24.52 4 48.0 95.8
12 0 0 2 16.153 32.305 0.181 23.06 2 28.5 15.9
13 0 5 1 16.867 33.734 0.188 21.0 4 29.3 30.5
14 1 3 -2 17.053 34.107 0.19 20.5 4 33.9 39.9
15 1 5 0 17.139 34.277 0.191 20.28 4 41.2 58.3
16 0 2 2 17.233 34.466 0.192 20.04 4 114.3 443.6
17 2 0 0 17.257 34.515 0.193 19.98 2 131.5 292.9
18 2 0 -2 17.65 35.301 0.197 19.02 2 54.4 47.8
19 0 6 0 17.792 35.583 0.198 18.69 2 28.4 12.8
20 2 3 -1 17.851 35.701 0.199 18.55 4 31.3 30.8
21 2 2 0 18.28 36.56 0.204 17.61 4 2.9 0.3
22 1 4 1 18.55 37.101 0.207 17.05 4 72.5 152.0
23 2 2 -2 18.654 37.309 0.208 16.84 4 70.5 141.9
24 1 6 -1 19.944 39.888 0.221 14.53 4 41.8 43.0
25 0 4 2 20.17 40.34 0.224 14.17 4 18.1 7.8
26 1 5 -2 20.92 41.841 0.232 13.06 4 96.6 206.5
27 2 4 0 21.092 42.184 0.234 12.82 4 89.8 175.3
28 2 4 -2 21.425 42.85 0.237 12.38 4 33.0 22.9
29 2 5 -1 21.595 43.191 0.239 12.16 4 55.3 63.0
30 1 1 2 21.867 43.734 0.242 11.82 4 66.2 87.9
31 0 7 1 22.499 44.997 0.248 11.09 4 31.2 18.3
32 2 1 1 22.519 45.039 0.249 11.07 4 43.4 35.3
33 1 7 0 22.713 45.426 0.251 10.85 4 56.6 58.9
34 1 2 -3 22.899 45.799 0.253 10.65 4 67.6 82.5
35 1 6 1 23.033 46.066 0.254 10.52 4 23.1 9.5
36 2 1 -3 23.148 46.297 0.255 10.4 4 61.3 66.1
37 1 3 2 23.537 47.074 0.259 10.01 4 28.4 13.7
38 0 8 0 24.042 48.084 0.264 9.54 2 56.9 26.2
39 2 3 1 24.154 48.307 0.266 9.44 4 23.0 8.4
40 3 1 -2 24.182 48.365 0.266 9.42 4 53.1 45.0
41 0 6 2 24.408 48.816 0.268 9.22 4 104.7 171.3
42 3 2 -1 24.551 49.102 0.27 9.1 4 71.8 79.6
43 2 3 -3 24.751 49.501 0.272 8.93 4 34.4 17.9
44 0 1 3 24.859 49.718 0.273 8.84 4 16.4 4.0
45 2 6 0 25.206 50.413 0.276 8.57 4 101.6 150.0
46 1 4 -3 25.292 50.585 0.277 8.5 4 94.1 127.7
47 2 6 -2 25.497 50.994 0.279 8.35 4 86.9 106.9
48 3 3 -2 25.736 51.473 0.282 8.17 4 30.7 13.0
49 1 8 -1 25.766 51.533 0.282 8.15 4 45.1 28.0
50 1 7 -2 25.823 51.646 0.283 8.11 4 5.3 0.4
51 0 3 3 26.384 52.768 0.288 7.72 4 31.8 13.3
52 2 7 -1 26.4 52.801 0.289 7.71 4 14.3 2.7
53 3 1 0 26.609 53.218 0.291 7.57 4 19.9 5.1
54 1 5 2 26.634 53.268 0.291 7.56 4 31.3 12.6
55 3 4 -1 26.834 53.667 0.293 7.43 4 94.6 112.7
56 2 5 1 27.199 54.399 0.297 7.21 4 12.0 1.8
57 2 5 -3 27.749 55.498 0.302 6.88 4 26.1 8.0
58 3 2 -3 27.78 55.56 0.303 6.87 4 52.3 31.9
59 3 3 0 28.066 56.132 0.305 6.71 4 22.6 5.8
60 1 8 1 28.365 56.729 0.308 6.55 4 56.5 35.4
61 0 9 1 28.619 57.237 0.311 6.42 4 40.3 17.7
62 3 5 -2 28.662 57.323 0.311 6.4 4 20.8 4.7
63 1 9 0 28.799 57.598 0.313 6.33 4 33.4 12.0
64 1 6 -3 28.957 57.914 0.314 6.25 4 61.3 39.9
65 2 0 2 29.258 58.516 0.317 6.11 2 26.0 3.5
66 0 5 3 29.265 58.53 0.317 6.1 4 16.8 2.9
67 0 8 2 29.56 59.12 0.32 5.97 4 58.0 34.0
68 3 4 -3 29.891 59.782 0.323 5.82 4 59.9 35.4
69 2 2 2 29.95 59.9 0.324 5.8 4 41.9 17.2
70 2 0 -4 30.043 60.086 0.325 5.76 2 120.1 70.4
71 2 8 0 30.263 60.527 0.327 5.66 4 68.3 44.7
72 3 6 -1 30.371 60.743 0.328 5.62 4 17.7 3.0
73 2 8 -2 30.521 61.042 0.33 5.56 4 66.5 41.6
74 0 10 0 30.615 61.229 0.331 5.52 2 16.9 1.3
75 1 1 -4 30.703 61.406 0.331 5.48 4 29.1 7.8
76 2 2 -4 30.724 61.448 0.332 5.47 4 61.9 35.6
77 1 2 3 30.762 61.525 0.332 5.46 4 26.2 6.3
78 3 5 0 30.844 61.687 0.333 5.43 4 19.3 3.4
79 1 7 2 30.867 61.733 0.333 5.42 4 33.6 10.4
80 2 7 1 31.382 62.764 0.338 5.22 4 26.3 6.1
81 1 9 -2 31.483 62.965 0.339 5.19 4 12.2 1.3
82 2 7 -3 31.886 63.772 0.343 5.05 4 8.0 0.6
83 2 4 2 31.971 63.943 0.344 5.02 4 19.4 3.2
84 2 9 -1 31.992 63.985 0.344 5.01 4 17.7 2.7
85 1 3 -4 32.04 64.081 0.344 4.99 4 32.2 8.8
86 1 10 -1 32.097 64.193 0.345 4.97 4 52.4 23.1
87 4 0 -2 32.107 64.214 0.345 4.97 2 76.5 24.7
88 3 2 1 32.129 64.258 0.345 4.96 4 73.9 46.0
89 3 1 -4 32.569 65.138 0.349 4.82 4 20.3 3.4
90 2 4 -4 32.718 65.436 0.351 4.77 4 16.9 2.3
91 3 7 -2 32.727 65.455 0.351 4.77 4 19.2 3.0
92 1 4 3 32.755 65.51 0.351 4.76 4 81.5 53.7
93 4 2 -2 32.764 65.527 0.351 4.76 4 45.9 17.0
94 3 6 -3 33.225 66.449 0.356 4.62 4 46.9 17.2
95 4 1 -1 33.243 66.486 0.356 4.61 4 42.5 14.1
96 0 7 3 33.287 66.574 0.356 4.6 4 37.0 10.7
97 1 8 -3 33.648 67.297 0.36 4.5 4 32.7 8.2
98 4 1 -3 33.732 67.464 0.36 4.47 4 46.8 16.6
99 0 0 4 33.807 67.613 0.361 4.45 2 98.9 36.9
100 3 3 -4 33.866 67.732 0.362 4.44 4 14.7 1.6
101 3 4 1 34.078 68.157 0.364 4.38 4 70.0 36.3
102 1 10 1 34.392 68.785 0.367 4.3 4 91.3 60.8
103 0 2 4 34.447 68.893 0.367 4.28 4 8.4 0.5
104 4 3 -1 34.527 69.054 0.368 4.26 4 6.7 0.3
105 1 5 -4 34.631 69.261 0.369 4.24 4 9.1 0.6
106 4 4 -2 34.695 69.389 0.369 4.22 4 25.3 4.6
107 3 7 0 34.763 69.525 0.37 4.2 4 22.7 3.7
108 3 8 -1 34.955 69.91 0.372 4.16 4 42.6 12.8
109 4 3 -3 35.007 70.015 0.372 4.14 4 13.5 1.3
110 2 6 2 35.198 70.395 0.374 4.1 4 86.8 52.3
111 0 11 1 35.254 70.508 0.375 4.08 4 44.7 13.8
112 1 11 0 35.415 70.83 0.376 4.05 4 43.2 12.8
113 0 10 2 35.471 70.942 0.377 4.04 4 11.0 0.8
114 2 6 -4 35.911 71.822 0.381 3.94 4 58.6 22.9
115 1 6 3 35.946 71.893 0.381 3.93 4 11.7 0.9
116 1 9 2 36.043 72.085 0.382 3.91 4 29.9 5.9
117 2 10 0 36.112 72.225 0.383 3.9 4 9.0 0.5
118 0 4 4 36.335 72.671 0.385 3.85 4 51.4 17.2
119 2 10 -2 36.348 72.697 0.385 3.85 4 32.4 6.8
120 3 5 -4 36.393 72.786 0.385 3.84 4 17.7 2.0
121 4 0 0 36.393 72.787 0.385 3.84 2 104.3 35.4
122 2 9 1 36.521 73.042 0.386 3.81 4 18.2 2.1
123 2 9 -3 36.99 73.98 0.391 3.72 4 4.1 0.1
124 4 2 0 37.014 74.027 0.391 3.72 4 62.5 24.6
125 4 5 -1 37.034 74.068 0.391 3.71 4 15.6 1.5
126 3 6 1 37.218 74.435 0.393 3.68 4 49.6 15.4
127 4 0 -4 37.331 74.662 0.394 3.66 2 56.7 10.0
128 4 5 -3 37.501 75.002 0.395 3.63 4 31.0 5.9
129 3 8 -3 37.633 75.266 0.396 3.61 4 59.6 21.7
130 0 12 0 37.67 75.34 0.397 3.6 2 52.9 8.5
131 2 1 3 37.758 75.515 0.397 3.58 4 20.2 2.5
132 3 9 -2 37.778 75.556 0.398 3.58 4 17.9 2.0
133 4 6 -2 37.812 75.624 0.398 3.58 4 59.5 21.5
134 1 11 -2 37.848 75.697 0.398 3.57 4 22.7 3.1
135 4 2 -4 37.945 75.891 0.399 3.55 4 31.9 6.1
136 0 9 3 38.305 76.61 0.402 3.49 4 30.8 5.6
137 2 11 -1 38.318 76.636 0.402 3.49 4 26.3 4.1
138 1 7 -4 38.363 76.725 0.403 3.49 4 28.1 4.7
139 3 1 2 38.54 77.08 0.404 3.46 4 5.2 0.2
140 2 1 -5 38.683 77.366 0.406 3.44 4 19.7 2.3
141 4 4 0 38.853 77.706 0.407 3.41 4 28.1 4.6
142 2 3 3 38.979 77.958 0.408 3.39 4 32.0 5.9
143 1 12 -1 39.024 78.047 0.409 3.39 4 46.4 12.4
144 1 10 -3 39.254 78.508 0.411 3.35 4 73.8 31.0
145 0 6 4 39.403 78.806 0.412 3.33 4 63.5 22.8
146 2 8 2 39.515 79.03 0.413 3.32 4 73.1 30.1
147 1 1 4 39.677 79.355 0.414 3.3 4 22.6 2.9
148 3 9 0 39.704 79.408 0.415 3.29 4 13.7 1.0
149 3 3 2 39.754 79.509 0.415 3.29 4 36.5 7.4
150 4 4 -4 39.771 79.541 0.415 3.28 4 31.6 5.6
151 2 3 -5 39.896 79.792 0.416 3.27 4 20.5 2.3
152 3 7 -4 40.064 80.128 0.418 3.25 4 29.7 4.9
153 3 2 -5 40.199 80.398 0.419 3.23 4 58.8 18.9
154 2 8 -4 40.201 80.402 0.419 3.23 4 47.0 12.1
155 1 8 3 40.235 80.47 0.419 3.23 4 59.8 19.5
156 3 10 -1 40.49 80.981 0.421 3.2 4 67.0 24.3
157 1 2 -5 40.643 81.286 0.423 3.18 4 73.7 29.3
158 4 7 -1 40.686 81.373 0.423 3.17 4 25.4 3.5
159 1 3 4 40.883 81.765 0.425 3.15 4 14.0 1.1
160 4 7 -3 41.141 82.282 0.427 3.12 4 10.7 0.6
161 1 12 1 41.16 82.32 0.427 3.12 4 38.4 7.8
162 2 5 3 41.391 82.782 0.429 3.1 4 25.3 3.4
163 3 8 1 41.465 82.929 0.43 3.09 4 45.2 10.7
164 4 6 0 41.866 83.731 0.433 3.05 4 61.9 19.8
165 5 1 -2 41.922 83.843 0.434 3.05 4 24.7 3.2
166 4 1 1 41.983 83.967 0.434 3.04 4 23.8 2.9
167 3 4 -5 41.999 83.999 0.434 3.04 4 63.2 20.6
168 4 8 -2 42.043 84.086 0.435 3.03 4 70.1 25.3
169 1 11 2 42.127 84.254 0.435 3.03 4 18.1 1.7
170 3 5 2 42.156 84.313 0.436 3.02 4 36.2 6.7
171 0 12 2 42.18 84.359 0.436 3.02 4 62.2 19.8
172 2 5 -5 42.297 84.593 0.437 3.01 4 34.9 6.2
173 1 4 -5 42.44 84.879 0.438 3.0 4 63.6 20.6
174 0 13 1 42.57 85.141 0.439 2.99 4 9.8 0.5
175 2 11 1 42.585 85.17 0.439 2.99 4 24.6 3.1
176 5 2 -3 42.652 85.304 0.44 2.98 4 50.8 13.0
177 1 13 0 42.723 85.446 0.44 2.98 4 23.5 2.8
178 4 6 -4 42.769 85.539 0.441 2.97 4 89.8 40.6
179 2 12 0 42.79 85.58 0.441 2.97 4 37.9 7.2
180 2 12 -2 43.016 86.032 0.443 2.95 4 77.9 30.4
181 2 11 -3 43.036 86.073 0.443 2.95 4 17.8 1.6
182 3 10 -3 43.062 86.124 0.443 2.95 4 94.1 44.3
183 5 3 -2 43.115 86.23 0.444 2.95 4 14.9 1.1
184 1 9 -4 43.176 86.351 0.444 2.94 4 12.7 0.8
185 4 3 1 43.176 86.353 0.444 2.94 4 8.1 0.3
186 1 5 4 43.273 86.546 0.445 2.93 4 32.6 5.3
187 4 1 -5 43.338 86.675 0.445 2.93 4 29.8 4.4
188 0 8 4 43.599 87.198 0.448 2.91 4 67.0 22.2
189 3 11 -2 43.798 87.596 0.449 2.9 4 20.8 2.1
190 0 1 5 44.215 88.43 0.453 2.87 4 6.4 0.2
191 0 11 3 44.309 88.619 0.453 2.87 4 7.4 0.3
192 5 2 -1 44.309 88.619 0.453 2.87 4 64.4 20.2
193 5 4 -3 44.438 88.875 0.454 2.86 4 74.3 26.8
194 4 3 -5 44.527 89.055 0.455 2.85 4 9.6 0.4
195 5 1 -4 44.707 89.414 0.457 2.84 4 14.4 1.0
196 3 9 -4 44.843 89.687 0.458 2.84 4 16.1 1.2
197 2 10 2 44.898 89.796 0.458 2.83 4 10.8 0.6
198 2 7 3 44.967 89.934 0.459 2.83 4 28.1 3.8
199 3 6 -5 44.977 89.953 0.459 2.83 4 34.3 5.6
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 2 0 5.846 11.692 7.5627 1046.3 100.0 100.0 5.6
2 1 1 0 9.023 18.046 4.91155 17.9 1.7 1.7 5.6
3 1 2 -1 10.524 21.047 4.21745 974.8 93.2 92.6 5.6
4 0 4 0 11.754 23.507 3.78135 66.2 6.3 6.3 5.6
5 1 3 0 12.295 24.589 3.61735 20.0 1.9 1.9 5.6
6 1 4 -1 14.71 29.42 3.03345 765.0 73.1 72.2 5.6
7 1 1 -2 14.8 29.601 3.01537 47.0 4.5 4.4 5.6
8 1 2 1 15.352 30.704 2.90949 488.1 46.7 46.0 5.6
9 2 1 -1 15.699 31.398 2.8467 95.8 9.2 9.0 5.6
10 0 0 2 16.153 32.305 2.76884 15.9 1.5 1.5 5.6
11 0 5 1 16.867 33.734 2.65479 30.5 2.9 2.9 5.7
12 1 3 -2 17.053 34.107 2.62658 39.9 3.8 3.7 5.7
13 1 5 0 17.139 34.277 2.61391 58.3 5.6 5.5 5.7
14 0 2 2 17.233 34.466 2.60006 736.6 70.4 69.2 5.7
15 2 0 -2 17.65 35.301 2.54043 47.8 4.6 4.5 5.7
16 0 6 0 17.792 35.583 2.5209 12.8 1.2 1.2 5.7
17 2 3 -1 17.851 35.701 2.51284 30.8 2.9 2.9 5.7
18 1 4 1 18.55 37.101 2.4212 152.0 14.5 14.3 5.7
19 2 2 -2 18.654 37.309 2.40819 141.9 13.6 13.3 5.7
20 1 6 -1 19.944 39.888 2.25822 43.0 4.1 4.0 5.7
21 1 5 -2 20.92 41.841 2.15722 206.5 19.7 19.3 5.7
22 2 4 0 21.092 42.184 2.14045 175.3 16.8 16.4 5.7
23 2 4 -2 21.425 42.85 2.10872 22.9 2.2 2.1 5.7
24 2 5 -1 21.595 43.191 2.09287 63.0 6.0 5.9 5.7
25 1 1 2 21.867 43.734 2.06812 87.9 8.4 8.2 5.7
26 2 1 1 22.519 45.039 2.01121 53.7 5.1 5.0 5.7
27 1 7 0 22.713 45.426 1.99496 58.9 5.6 5.5 5.7
28 1 2 -3 22.899 45.799 1.97957 82.5 7.9 7.7 5.7
29 2 1 -3 23.148 46.297 1.95944 66.1 6.3 6.1 5.7
30 1 3 2 23.537 47.074 1.9289 13.7 1.3 1.3 5.7
31 0 8 0 24.042 48.084 1.89068 26.2 2.5 2.4 5.7
32 3 1 -2 24.182 48.365 1.88037 45.0 4.3 4.2 5.7
33 0 6 2 24.408 48.816 1.86405 171.3 16.4 15.9 5.7
34 3 2 -1 24.551 49.102 1.85385 79.6 7.6 7.4 5.7
35 2 3 -3 24.751 49.501 1.83982 17.9 1.7 1.7 5.7
36 2 6 0 25.206 50.413 1.80867 150.0 14.3 13.9 5.8
37 1 4 -3 25.292 50.585 1.80293 127.7 12.2 11.8 5.8
38 2 6 -2 25.497 50.994 1.78941 106.9 10.2 9.9 5.8
39 3 3 -2 25.736 51.473 1.7739 13.0 1.2 1.2 5.8
40 1 8 -1 25.766 51.533 1.77197 28.0 2.7 2.6 5.8
41 0 3 3 26.384 52.768 1.73337 15.9 1.5 1.5 5.8
42 1 5 2 26.634 53.268 1.71825 17.6 1.7 1.6 5.8
43 3 4 -1 26.834 53.667 1.70641 112.7 10.8 10.4 5.8
44 3 2 -3 27.78 55.56 1.65268 31.9 3.0 2.9 5.8
45 1 8 1 28.365 56.729 1.62137 35.4 3.4 3.2 5.8
46 0 9 1 28.619 57.237 1.60817 17.7 1.7 1.6 5.8
47 1 9 0 28.799 57.598 1.59895 12.0 1.1 1.1 5.8
48 1 6 -3 28.957 57.914 1.59099 39.9 3.8 3.7 5.8
49 0 8 2 29.56 59.12 1.56138 34.0 3.2 3.1 5.8
50 3 4 -3 29.891 59.782 1.54567 35.4 3.4 3.2 5.8
51 2 2 2 29.95 59.9 1.5429 17.2 1.6 1.6 5.8
52 2 0 -4 30.043 60.086 1.53857 70.4 6.7 6.4 5.8
53 2 8 0 30.263 60.527 1.52841 44.7 4.3 4.1 5.8
54 2 8 -2 30.521 61.042 1.51673 41.6 4.0 3.8 5.8
55 2 2 -4 30.724 61.448 1.50768 43.5 4.2 4.0 5.8
56 1 7 2 30.867 61.733 1.5014 13.8 1.3 1.3 5.8
57 4 0 -2 32.107 64.214 1.44925 93.8 9.0 8.5 5.9
58 1 4 3 32.755 65.51 1.42368 76.0 7.3 6.9 5.9
59 3 6 -3 33.225 66.449 1.40582 31.3 3.0 2.8 5.9
60 0 7 3 33.287 66.574 1.40349 10.7 1.0 1.0 5.9
61 4 1 -3 33.732 67.464 1.38713 16.6 1.6 1.5 5.9
62 0 0 4 33.807 67.613 1.38442 36.9 3.5 3.3 5.9
63 3 4 1 34.078 68.157 1.3747 36.3 3.5 3.3 5.9
64 1 10 1 34.392 68.785 1.36367 60.8 5.8 5.5 5.9
65 3 8 -1 34.955 69.91 1.34445 12.8 1.2 1.1 5.9
66 2 6 2 35.198 70.395 1.33637 52.3 5.0 4.7 5.9
67 0 11 1 35.254 70.508 1.33451 13.8 1.3 1.2 5.9
68 1 11 0 35.415 70.83 1.32923 12.8 1.2 1.1 5.9
69 2 6 -4 35.911 71.822 1.31329 22.9 2.2 2.1 5.9
70 0 4 4 36.335 72.671 1.30003 24.0 2.3 2.1 6.0
71 4 0 0 36.393 72.787 1.29824 37.4 3.6 3.3 6.0
72 4 2 0 37.014 74.027 1.27952 26.1 2.5 2.3 6.0
73 3 6 1 37.218 74.435 1.27352 15.4 1.5 1.4 6.0
74 3 8 -3 37.633 75.266 1.2615 21.7 2.1 1.9 6.0
75 4 6 -2 37.812 75.624 1.25642 21.5 2.1 1.9 6.0
76 1 12 -1 39.024 78.047 1.22337 12.4 1.2 1.1 6.0
77 1 10 -3 39.254 78.508 1.21733 31.0 3.0 2.7 6.0
78 0 6 4 39.403 78.806 1.21347 22.8 2.2 2.0 6.0
79 2 8 2 39.515 79.03 1.2106 30.1 2.9 2.7 6.0
80 3 3 2 39.754 79.509 1.20451 13.0 1.2 1.1 6.0
81 3 2 -5 40.199 80.398 1.19341 31.0 3.0 2.7 6.0
82 1 8 3 40.235 80.47 1.19252 19.5 1.9 1.7 6.0
83 3 10 -1 40.49 80.981 1.18629 24.3 2.3 2.1 6.1
84 1 2 -5 40.643 81.286 1.1826 29.3 2.8 2.6 6.1
85 3 8 1 41.465 82.929 1.16329 10.7 1.0 0.9 6.1
86 4 6 0 41.866 83.731 1.15418 19.8 1.9 1.7 6.1
87 3 4 -5 41.999 83.999 1.15118 23.5 2.2 2.0 6.1
88 4 8 -2 42.043 84.086 1.15021 25.3 2.4 2.2 6.1
89 0 12 2 42.18 84.359 1.14718 28.2 2.7 2.5 6.1
90 1 4 -5 42.44 84.879 1.14147 20.6 2.0 1.8 6.1
91 5 2 -3 42.652 85.304 1.13687 13.0 1.2 1.1 6.1
92 4 6 -4 42.769 85.539 1.13435 47.8 4.6 4.2 6.1
93 2 12 -2 43.016 86.032 1.12911 32.0 3.1 2.8 6.1
94 3 10 -3 43.062 86.124 1.12813 44.3 4.2 3.8 6.1
95 0 8 4 43.599 87.198 1.11699 22.2 2.1 1.9 6.2
96 5 2 -1 44.309 88.619 1.10271 20.2 1.9 1.7 6.2
97 5 4 -3 44.438 88.875 1.10019 26.8 2.6 2.3 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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