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
5, td-gypsum, at 400'K, f-newberyite
CaHPO(4).2H(2)O
Monoclinic I a Z = 4
Ia
15 .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 = 5.8151 alpha = 90.0
b = 15.2179 beta = 116.41
c = 6.2664 gamma = 90.0
Unit cell volume (cub. angs.) = 496.65
Molar volume ( cub.cm/mol.) = 74.79
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5 0.3268 0.25 0.0 Ca = 1.00
2 0.9968 0.3231 0.7292 0.0 P = 1.00
3 0.9891 0.3671 0.9564 0.0 O = 1.00
4 0.257 0.2812 0.8216 0.0 O = 1.00
5 0.9441 0.3914 0.5398 0.0 O = 1.00
6 0.781 0.2538 0.6339 0.0 O = 1.00
7 0.362 0.426 0.4775 0.0 H(2)O = 1.00
8 0.5358 0.4457 0.0259 0.0 H(2)O = 1.00
9 0.8998 0.3315 0.0295 0.0 H = 1.00
10 0.3802 0.4879 0.481 0.0 H = 1.00
11 0.2042 0.4119 0.4744 0.0 H = 1.00
12 0.5305 0.5074 0.0236 0.0 H = 1.00
13 0.5087 0.4357 0.8732 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.3268 0.25
2 2 0.9968 0.3231 0.7292
3 3 0.9891 0.3671 0.9564
4 4 0.257 0.2812 0.8216
5 5 0.9441 0.3914 0.5398
6 6 0.781 0.2538 0.6339
7 7 0.362 0.426 0.4775
8 8 0.5358 0.4457 0.0259
9 9 0.8998 0.3315 0.0295
10 10 0.3802 0.4879 0.481
11 11 0.2042 0.4119 0.4744
12 12 0.5305 0.5074 0.0236
13 13 0.5087 0.4357 0.8732
14 1 0.0 0.6732 0.25
15 2 0.4968 0.6769 0.7292
16 3 0.4891 0.6329 0.9564
17 4 0.757 0.7188 0.8216
18 5 0.4441 0.6086 0.5398
19 6 0.281 0.7462 0.6339
20 7 0.862 0.574 0.4775
21 8 0.0358 0.5543 0.0259
22 9 0.3998 0.6685 0.0295
23 10 0.8802 0.5121 0.481
24 11 0.7042 0.5881 0.4744
25 12 0.0305 0.4926 0.0236
26 13 0.0087 0.5643 0.8732
27 1 0.0 0.8268 0.75
28 2 0.4968 0.8231 0.2292
29 3 0.4891 0.8671 0.4564
30 4 0.757 0.7812 0.3216
31 5 0.4441 0.8914 0.0398
32 6 0.281 0.7538 0.1339
33 7 0.862 0.926 0.9775
34 8 0.0358 0.9457 0.5259
35 9 0.3998 0.8315 0.5295
36 10 0.8802 0.9879 0.981
37 11 0.7042 0.9119 0.9744
38 12 0.0305 0.0074 0.5236
39 13 0.0087 0.9357 0.3732
40 1 0.5 0.1732 0.75
41 2 0.9968 0.1769 0.2292
42 3 0.9891 0.1329 0.4564
43 4 0.257 0.2188 0.3216
44 5 0.9441 0.1086 0.0398
45 6 0.781 0.2462 0.1339
46 7 0.362 0.074 0.9775
47 8 0.5358 0.0543 0.5259
48 9 0.8998 0.1685 0.5295
49 10 0.3802 0.0121 0.981
50 11 0.2042 0.0881 0.9744
51 12 0.5305 0.9926 0.5236
52 13 0.5087 0.0643 0.3732
X-ray density (g/cm cub.) = 2.35
MU (1/cm) = 132.902 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
2.7793 3
2.512 4
2.6002 5
2.4888 6
2.444 7
2.3557 8
2.3374 4
2.4003 6
2 P 2.4 4
1.5919 3
1.5006 4
1.5031 5
1.5417 6
3 O 3.432 9
2.4536 4
2.5323 5
2.519 6
3.1415 7
3.2397 8
3.0968 8
2.8764 8
3.096 4
2.6989 6
4 O 3.432 10
2.4536 3
2.5264 5
2.5145 6
3.324 7
2.9475 8
3.096 3
3.2739 4
3.2739 4
2.8448 6
3.277 7
5 O 3.432 8
2.5323 3
2.5264 4
2.4758 6
2.6794 7
3.2729 7
3.1445 8
2.8171 7
3.1789 6
6 O 3.432 10
2.519 3
2.5145 4
2.4758 5
3.4117 7
2.6989 3
2.8448 4
3.1789 5
3.1353 6
3.1353 6
3.2939 8
7 H(2)O 3.6 10
3.1415 3
3.324 4
3.2729 5
2.6794 5
3.4117 6
3.1354 8
3.4153 8
2.8171 5
3.2623 8
3.277 4
8 H(2)O 3.6 12
3.0968 3
3.2397 3
2.9475 4
3.1445 5
3.5321 5
3.4153 7
3.1354 7
2.8764 3
3.2623 7
3.3444 8
3.3444 8
3.2939 6
9 H 1.8 2
0.9923 3
1.7298 6
10 H 1.8 1
0.9471 7
11 H 1.8 2
1.7619 5
0.9341 7
12 H 1.8 1
0.9394 8
13 H 1.8 1
0.9107 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 5.81 11.62 0.066 192.18 2 82.0 1048.6
2 0 1 1 8.412 16.823 0.095 90.52 4 1.9 0.6
3 1 1 0 8.994 17.987 0.101 78.91 4 12.2 19.1
4 1 2 -1 10.45 20.901 0.118 57.88 4 101.1 958.6
5 0 4 0 11.681 23.362 0.131 45.9 2 41.5 64.1
6 0 3 1 11.811 23.622 0.133 44.85 4 8.9 5.7
7 1 3 0 12.238 24.476 0.138 41.64 4 15.9 17.0
8 1 4 -1 14.612 29.225 0.164 28.6 4 127.7 756.9
9 1 1 -2 14.615 29.23 0.164 28.59 4 31.4 45.9
10 1 2 1 15.231 30.463 0.171 26.17 4 112.1 533.6
11 2 1 -1 15.651 31.302 0.175 24.69 4 46.7 87.2
12 0 0 2 15.932 31.864 0.178 23.76 2 28.4 15.5
13 0 5 1 16.733 33.465 0.187 21.36 4 28.9 29.0
14 1 3 -2 16.864 33.729 0.188 21.0 4 34.3 40.0
15 0 2 2 17.012 34.024 0.19 20.61 4 113.3 428.8
16 1 5 0 17.046 34.091 0.19 20.52 4 43.6 63.2
17 2 0 0 17.206 34.411 0.192 20.11 2 128.0 267.2
18 2 0 -2 17.519 35.037 0.195 19.33 2 52.4 43.0
19 0 6 0 17.68 35.36 0.197 18.95 2 29.5 13.4
20 2 3 -1 17.783 35.566 0.198 18.71 4 32.4 31.8
21 2 2 0 18.219 36.438 0.203 17.74 4 3.5 0.4
22 1 4 1 18.412 36.825 0.205 17.33 4 69.8 136.9
23 2 2 -2 18.517 37.033 0.206 17.12 4 71.8 143.1
24 1 6 -1 19.813 39.626 0.22 14.74 4 40.7 39.5
25 0 4 2 19.943 39.887 0.221 14.53 4 19.9 9.3
26 1 5 -2 20.718 41.437 0.23 13.34 4 98.4 209.4
27 2 4 0 21.006 42.011 0.233 12.94 4 91.3 174.8
28 2 4 -2 21.27 42.541 0.235 12.58 4 30.4 18.9
29 2 5 -1 21.495 42.991 0.238 12.29 4 55.2 60.7
30 1 1 2 21.633 43.265 0.239 12.11 4 67.0 88.3
31 0 7 1 22.332 44.664 0.247 11.28 4 26.1 12.4
32 2 1 1 22.384 44.768 0.247 11.22 4 44.3 35.7
33 1 7 0 22.578 45.157 0.249 11.0 4 56.9 57.8
34 1 2 -3 22.584 45.167 0.249 10.99 4 62.2 69.1
35 1 6 1 22.867 45.734 0.252 10.69 4 24.5 10.4
36 2 1 -3 22.886 45.771 0.252 10.67 4 59.4 61.0
37 1 3 2 23.296 46.592 0.257 10.25 4 26.8 11.9
38 0 8 0 23.887 47.774 0.263 9.68 2 56.3 24.9
39 2 3 1 24.006 48.012 0.264 9.57 4 18.5 5.3
40 3 1 -2 24.076 48.153 0.265 9.51 4 54.7 46.2
41 0 6 2 24.165 48.331 0.266 9.43 4 104.2 166.0
42 2 3 -3 24.482 48.964 0.269 9.16 4 37.8 21.3
43 3 2 -1 24.485 48.971 0.269 9.15 4 71.4 75.7
44 0 1 3 24.51 49.02 0.269 9.13 4 10.6 1.7
45 1 4 -3 24.971 49.943 0.274 8.75 4 97.3 134.3
46 2 6 0 25.084 50.168 0.275 8.66 4 103.8 151.3
47 2 6 -2 25.315 50.631 0.278 8.48 4 88.0 106.5
48 1 8 -1 25.595 51.189 0.28 8.28 4 45.7 28.0
49 1 7 -2 25.596 51.192 0.28 8.27 4 6.0 0.5
50 3 3 -2 25.616 51.233 0.281 8.26 4 29.6 11.8
51 0 3 3 26.031 52.062 0.285 7.96 4 36.5 17.2
52 2 7 -1 26.26 52.52 0.287 7.81 4 10.5 1.4
53 1 5 2 26.378 52.756 0.288 7.73 4 27.6 9.5
54 3 1 0 26.525 53.049 0.29 7.63 4 17.5 3.8
55 3 4 -1 26.745 53.491 0.292 7.49 4 95.8 111.4
56 2 5 1 27.028 54.057 0.295 7.31 4 11.6 1.6
57 2 5 -3 27.466 54.932 0.299 7.05 4 28.1 9.0
58 3 2 -3 27.563 55.127 0.3 6.99 4 48.6 26.8
59 3 3 0 27.967 55.935 0.304 6.76 4 28.6 9.0
60 1 8 1 28.161 56.323 0.306 6.66 4 56.8 34.8
61 0 9 1 28.41 56.82 0.309 6.53 4 41.9 18.6
62 3 5 -2 28.516 57.032 0.31 6.47 4 23.7 5.9
63 1 9 0 28.617 57.235 0.311 6.42 4 36.7 14.0
64 1 6 -3 28.622 57.244 0.311 6.42 4 61.1 38.9
65 0 5 3 28.902 57.804 0.314 6.28 4 15.7 2.5
66 2 0 2 29.003 58.007 0.315 6.23 2 32.1 5.2
67 0 8 2 29.288 58.577 0.318 6.09 4 59.2 34.6
68 2 0 -4 29.629 59.259 0.321 5.94 2 122.2 71.8
69 3 4 -3 29.659 59.318 0.321 5.92 4 60.9 35.6
70 2 2 2 29.691 59.381 0.322 5.91 4 38.0 13.8
71 2 8 0 30.097 60.194 0.326 5.73 4 67.2 42.0
72 1 1 -4 30.237 60.475 0.327 5.67 4 31.4 9.1
73 3 6 -1 30.248 60.497 0.327 5.67 4 17.0 2.7
74 2 8 -2 30.302 60.604 0.328 5.65 4 67.7 41.9
75 2 2 -4 30.308 60.616 0.328 5.64 4 63.0 36.3
76 1 2 3 30.385 60.77 0.328 5.61 4 20.7 3.9
77 0 10 0 30.409 60.818 0.329 5.6 2 18.3 1.5
78 1 7 2 30.584 61.169 0.33 5.53 4 32.6 9.5
79 3 5 0 30.718 61.435 0.332 5.48 4 15.8 2.2
80 2 7 1 31.177 62.354 0.336 5.3 4 29.9 7.7
81 1 9 -2 31.218 62.436 0.336 5.28 4 11.5 1.1
82 1 3 -4 31.57 63.14 0.34 5.16 4 31.5 8.3
83 2 7 -3 31.578 63.156 0.34 5.15 4 7.8 0.5
84 2 4 2 31.698 63.395 0.341 5.11 4 20.2 3.4
85 2 9 -1 31.804 63.608 0.342 5.07 4 17.0 2.4
86 1 10 -1 31.875 63.75 0.343 5.05 4 51.6 21.8
87 3 2 1 31.957 63.914 0.344 5.02 4 77.1 48.4
88 4 0 -2 32.003 64.007 0.344 5.0 2 73.7 22.0
89 3 1 -4 32.21 64.42 0.346 4.94 4 22.1 3.9
90 2 4 -4 32.292 64.585 0.347 4.91 4 16.3 2.1
91 1 4 3 32.367 64.733 0.347 4.88 4 85.7 58.2
92 3 7 -2 32.545 65.09 0.349 4.83 4 21.3 3.5
93 4 2 -2 32.653 65.306 0.35 4.79 4 46.1 16.5
94 0 7 3 32.902 65.805 0.353 4.71 4 38.8 11.5
95 3 6 -3 32.967 65.934 0.353 4.69 4 46.8 16.7
96 4 1 -1 33.158 66.316 0.355 4.64 4 37.1 10.3
97 1 8 -3 33.286 66.572 0.356 4.6 4 29.9 6.7
98 0 0 4 33.298 66.597 0.356 4.6 2 94.4 33.2
99 3 3 -4 33.499 66.997 0.358 4.54 4 15.9 1.8
100 4 1 -3 33.546 67.092 0.359 4.52 4 48.3 17.1
101 3 4 1 33.888 67.776 0.362 4.43 4 70.2 35.4
102 0 2 4 33.935 67.87 0.362 4.42 4 10.3 0.8
103 1 10 1 34.141 68.282 0.364 4.36 4 93.0 61.2
104 1 5 -4 34.147 68.295 0.364 4.36 4 8.8 0.5
105 4 3 -1 34.429 68.857 0.367 4.29 4 2.5 0.0
106 4 4 -2 34.564 69.128 0.368 4.25 4 23.2 3.7
107 3 7 0 34.598 69.196 0.369 4.24 4 22.4 3.5
108 3 8 -1 34.787 69.574 0.37 4.2 4 42.7 12.4
109 4 3 -3 34.81 69.62 0.371 4.19 4 17.2 2.0
110 2 6 2 34.898 69.797 0.371 4.17 4 83.6 47.2
111 0 11 1 34.991 69.982 0.372 4.15 4 43.8 12.9
112 0 10 2 35.156 70.312 0.374 4.11 4 12.8 1.1
113 1 11 0 35.176 70.352 0.374 4.1 4 41.1 11.2
114 2 6 -4 35.466 70.932 0.377 4.04 4 56.2 20.7
115 1 6 3 35.537 71.074 0.377 4.02 4 10.3 0.7
116 1 9 2 35.721 71.442 0.379 3.98 4 29.6 5.7
117 0 4 4 35.813 71.626 0.38 3.96 4 51.5 17.0
118 2 10 0 35.892 71.785 0.381 3.94 4 7.3 0.3
119 3 5 -4 36.007 72.014 0.382 3.92 4 18.0 2.1
120 2 10 -2 36.08 72.159 0.382 3.9 4 31.0 6.1
121 2 9 1 36.27 72.54 0.384 3.86 4 21.9 3.0
122 4 0 0 36.271 72.542 0.384 3.86 2 105.7 35.0
123 2 9 -3 36.643 73.286 0.387 3.79 4 6.7 0.3
124 4 2 0 36.885 73.769 0.39 3.74 4 64.0 24.9
125 4 5 -1 36.908 73.817 0.39 3.74 4 16.8 1.7
126 3 6 1 36.997 73.993 0.391 3.72 4 47.7 13.7
127 4 0 -4 37.015 74.031 0.391 3.72 2 57.0 9.8
128 4 5 -3 37.279 74.558 0.393 3.67 4 25.8 4.0
129 3 8 -3 37.337 74.674 0.394 3.66 4 58.6 20.4
130 2 1 3 37.344 74.687 0.394 3.66 4 17.9 1.9
131 0 12 0 37.402 74.804 0.394 3.65 2 52.2 8.1
132 1 11 -2 37.531 75.062 0.395 3.62 4 25.0 3.7
133 3 9 -2 37.547 75.095 0.396 3.62 4 16.4 1.6
134 4 2 -4 37.624 75.248 0.396 3.61 4 30.4 5.4
135 4 6 -2 37.649 75.298 0.396 3.6 4 60.6 21.5
136 1 7 -4 37.854 75.709 0.398 3.57 4 28.8 4.8
137 0 9 3 37.883 75.767 0.399 3.56 4 31.6 5.8
138 2 11 -1 38.07 76.14 0.4 3.53 4 26.7 4.1
139 2 1 -5 38.08 76.161 0.4 3.53 4 15.7 1.4
140 3 1 2 38.242 76.484 0.402 3.5 4 7.5 0.3
141 2 3 3 38.555 77.109 0.405 3.46 4 32.1 5.8
142 4 4 0 38.704 77.407 0.406 3.43 4 29.8 5.0
143 1 12 -1 38.739 77.477 0.406 3.43 4 45.7 11.6
144 1 10 -3 38.847 77.694 0.407 3.41 4 74.4 30.6
145 0 6 4 38.859 77.717 0.407 3.41 4 65.4 23.7
146 1 1 4 39.119 78.238 0.41 3.37 4 21.3 2.5
147 2 8 2 39.177 78.353 0.41 3.36 4 78.1 33.3
148 2 3 -5 39.284 78.568 0.411 3.35 4 23.9 3.1
149 4 4 -4 39.432 78.864 0.412 3.33 4 31.4 5.3
150 3 3 2 39.444 78.889 0.412 3.33 4 40.4 8.8
151 3 9 0 39.489 78.977 0.413 3.32 4 10.4 0.6
152 3 7 -4 39.646 79.292 0.414 3.3 4 35.4 6.7
153 3 2 -5 39.65 79.299 0.414 3.3 4 63.0 21.3
154 2 8 -4 39.721 79.443 0.415 3.29 4 49.1 12.8
155 1 8 3 39.79 79.579 0.415 3.28 4 59.1 18.6
156 1 2 -5 39.976 79.952 0.417 3.26 4 79.7 33.6
157 3 10 -1 40.265 80.53 0.42 3.22 4 67.7 23.9
158 1 3 4 40.314 80.627 0.42 3.22 4 17.9 1.7
159 4 7 -1 40.52 81.041 0.422 3.19 4 22.5 2.6
160 1 12 1 40.843 81.687 0.425 3.16 4 37.6 7.3
161 4 7 -3 40.881 81.762 0.425 3.15 4 11.1 0.6
162 2 5 3 40.944 81.888 0.425 3.14 4 21.9 2.4
163 3 8 1 41.199 82.399 0.428 3.12 4 46.8 11.1
164 3 4 -5 41.433 82.866 0.43 3.09 4 61.4 18.9
165 2 5 -5 41.663 83.326 0.431 3.07 4 34.0 5.8
166 4 6 0 41.683 83.365 0.432 3.07 4 61.7 18.9
167 1 11 2 41.747 83.495 0.432 3.06 4 16.5 1.4
168 1 4 -5 41.756 83.512 0.432 3.06 4 59.7 17.7
169 4 1 1 41.764 83.527 0.432 3.06 4 20.3 2.1
170 5 1 -2 41.795 83.59 0.433 3.06 4 31.9 5.0
171 0 12 2 41.801 83.602 0.433 3.06 4 61.7 18.9
172 3 5 2 41.821 83.642 0.433 3.05 4 32.0 5.1
173 4 8 -2 41.833 83.666 0.433 3.05 4 71.2 25.1
174 0 13 1 42.235 84.471 0.436 3.02 4 6.1 0.2
175 2 11 1 42.272 84.545 0.437 3.01 4 19.7 1.9
176 4 6 -4 42.399 84.799 0.438 3.0 4 88.3 38.0
177 1 13 0 42.41 84.82 0.438 3.0 4 20.4 2.0
178 5 2 -3 42.462 84.923 0.438 3.0 4 47.0 10.7
179 2 12 0 42.501 85.001 0.439 2.99 4 36.2 6.4
180 1 9 -4 42.623 85.246 0.44 2.98 4 15.0 1.1
181 2 11 -3 42.63 85.26 0.44 2.98 4 16.3 1.3
182 2 12 -2 42.68 85.359 0.44 2.98 4 77.4 28.9
183 1 5 4 42.681 85.361 0.44 2.98 4 28.7 4.0
184 3 10 -3 42.71 85.42 0.44 2.98 4 96.7 45.1
185 4 1 -5 42.838 85.675 0.441 2.97 4 26.4 3.3
186 4 3 1 42.943 85.886 0.442 2.96 4 3.6 0.1
187 5 3 -2 42.975 85.949 0.442 2.96 4 16.0 1.2
188 0 8 4 43.014 86.029 0.443 2.95 4 67.4 21.7
189 0 1 5 43.481 86.962 0.447 2.92 4 12.0 0.7
190 3 11 -2 43.502 87.005 0.447 2.92 4 18.1 1.6
191 0 11 3 43.828 87.655 0.45 2.9 4 4.5 0.1
192 4 3 -5 44.014 88.028 0.451 2.88 4 12.3 0.7
193 5 2 -1 44.178 88.356 0.452 2.87 4 65.7 20.1
194 5 4 -3 44.226 88.453 0.453 2.87 4 75.2 26.4
195 3 9 -4 44.374 88.749 0.454 2.86 4 16.9 1.3
196 3 6 -5 44.378 88.756 0.454 2.86 4 31.4 4.6
197 5 1 -4 44.406 88.812 0.454 2.86 4 18.3 1.5
198 2 7 3 44.481 88.961 0.455 2.86 4 29.9 4.1
199 2 10 2 44.501 89.002 0.455 2.85 4 9.8 0.4
200 0 3 5 44.656 89.312 0.456 2.85 4 14.4 1.0
201 1 13 -2 44.661 89.323 0.456 2.85 4 18.0 1.5
202 1 6 -5 44.699 89.398 0.457 2.84 4 14.2 0.9
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 5.81 11.62 7.60895 1048.6 100.0 100.0 5.6
2 1 1 0 8.994 17.987 4.92749 19.1 1.8 1.8 5.6
3 1 2 -1 10.45 20.901 4.24665 958.6 91.4 90.9 5.6
4 0 4 0 11.681 23.362 3.80448 64.1 6.1 6.1 5.6
5 1 3 0 12.238 24.476 3.63383 17.0 1.6 1.6 5.6
6 1 4 -1 14.612 29.225 3.05327 802.8 76.6 75.6 5.6
7 1 2 1 15.231 30.463 2.93197 533.6 50.9 50.2 5.6
8 2 1 -1 15.651 31.302 2.85526 87.2 8.3 8.2 5.6
9 0 0 2 15.932 31.864 2.80613 15.5 1.5 1.5 5.6
10 0 5 1 16.733 33.465 2.67547 29.0 2.8 2.7 5.7
11 1 3 -2 16.864 33.729 2.65514 40.0 3.8 3.8 5.7
12 0 2 2 17.012 34.024 2.63279 428.8 40.9 40.2 5.7
13 1 5 0 17.046 34.091 2.62776 63.2 6.0 5.9 5.7
14 2 0 0 17.206 34.411 2.60403 267.2 25.5 25.1 5.7
15 2 0 -2 17.519 35.037 2.55895 43.0 4.1 4.0 5.7
16 0 6 0 17.68 35.36 2.53632 13.4 1.3 1.3 5.7
17 2 3 -1 17.783 35.566 2.52212 31.8 3.0 3.0 5.7
18 1 4 1 18.412 36.825 2.43871 136.9 13.1 12.8 5.7
19 2 2 -2 18.517 37.033 2.42546 143.1 13.6 13.4 5.7
20 1 6 -1 19.813 39.626 2.27256 39.5 3.8 3.7 5.7
21 1 5 -2 20.718 41.437 2.17732 209.4 20.0 19.5 5.7
22 2 4 0 21.006 42.011 2.14887 174.8 16.7 16.3 5.7
23 2 4 -2 21.27 42.541 2.12333 18.9 1.8 1.8 5.7
24 2 5 -1 21.495 42.991 2.10214 60.7 5.8 5.6 5.7
25 1 1 2 21.633 43.265 2.08943 88.3 8.4 8.2 5.7
26 0 7 1 22.332 44.664 2.02721 12.4 1.2 1.2 5.7
27 2 1 1 22.384 44.768 2.02272 35.7 3.4 3.3 5.7
28 1 2 -3 22.584 45.167 2.00577 126.9 12.1 11.8 5.7
29 2 1 -3 22.886 45.771 1.98069 71.4 6.8 6.6 5.7
30 1 3 2 23.296 46.592 1.94772 11.9 1.1 1.1 5.7
31 0 8 0 23.887 47.774 1.90224 24.9 2.4 2.3 5.7
32 3 1 -2 24.076 48.153 1.88816 46.2 4.4 4.3 5.7
33 0 6 2 24.165 48.331 1.88162 166.0 15.8 15.3 5.7
34 3 2 -1 24.485 48.971 1.8585 98.7 9.4 9.1 5.7
35 1 4 -3 24.971 49.943 1.82459 134.3 12.8 12.4 5.7
36 2 6 0 25.084 50.168 1.81692 151.3 14.4 14.0 5.7
37 2 6 -2 25.315 50.631 1.8014 106.5 10.2 9.8 5.8
38 1 8 -1 25.595 51.189 1.78306 40.3 3.8 3.7 5.8
39 0 3 3 26.031 52.062 1.7552 17.2 1.6 1.6 5.8
40 3 4 -1 26.745 53.491 1.71163 111.4 10.6 10.2 5.8
41 3 2 -3 27.563 55.127 1.66464 26.8 2.6 2.5 5.8
42 1 8 1 28.161 56.323 1.6321 34.8 3.3 3.2 5.8
43 0 9 1 28.41 56.82 1.61899 18.6 1.8 1.7 5.8
44 1 6 -3 28.622 57.244 1.60801 53.0 5.0 4.8 5.8
45 0 8 2 29.288 58.577 1.57456 34.6 3.3 3.2 5.8
46 2 0 -4 29.629 59.259 1.55805 71.8 6.9 6.5 5.8
47 3 4 -3 29.659 59.318 1.55663 35.6 3.4 3.2 5.8
48 2 2 2 29.691 59.381 1.55513 13.8 1.3 1.3 5.8
49 2 8 0 30.097 60.194 1.53605 42.0 4.0 3.8 5.8
50 1 1 -4 30.237 60.475 1.5296 11.7 1.1 1.1 5.8
51 2 8 -2 30.302 60.604 1.52664 78.2 7.5 7.1 5.8
52 1 10 -1 31.875 63.75 1.45867 21.8 2.1 2.0 5.9
53 3 2 1 31.957 63.914 1.45533 48.4 4.6 4.4 5.9
54 4 0 -2 32.003 64.007 1.45344 22.0 2.1 2.0 5.9
55 1 4 3 32.367 64.733 1.43887 58.2 5.5 5.3 5.9
56 4 2 -2 32.653 65.306 1.42763 16.5 1.6 1.5 5.9
57 0 7 3 32.902 65.805 1.41801 11.5 1.1 1.0 5.9
58 3 6 -3 32.967 65.934 1.41555 16.7 1.6 1.5 5.9
59 0 0 4 33.298 66.597 1.40306 39.9 3.8 3.6 5.9
60 4 1 -3 33.546 67.092 1.3939 17.1 1.6 1.5 5.9
61 3 4 1 33.888 67.776 1.3815 35.4 3.4 3.2 5.9
62 1 10 1 34.141 68.282 1.37249 61.8 5.9 5.5 5.9
63 3 8 -1 34.787 69.574 1.35012 14.4 1.4 1.3 5.9
64 2 6 2 34.898 69.797 1.34636 47.2 4.5 4.2 5.9
65 0 11 1 34.991 69.982 1.34324 12.9 1.2 1.2 5.9
66 1 11 0 35.176 70.352 1.33708 12.3 1.2 1.1 5.9
67 2 6 -4 35.466 70.932 1.32757 20.7 2.0 1.8 5.9
68 0 4 4 35.813 71.626 1.3164 17.0 1.6 1.5 5.9
69 4 0 0 36.271 72.542 1.30202 38.0 3.6 3.4 6.0
70 4 2 0 36.885 73.769 1.28336 26.6 2.5 2.4 6.0
71 3 6 1 36.997 73.993 1.28003 23.5 2.2 2.1 6.0
72 3 8 -3 37.337 74.674 1.27004 22.3 2.1 2.0 6.0
73 4 6 -2 37.649 75.298 1.26106 26.9 2.6 2.4 6.0
74 0 9 3 37.883 75.767 1.25442 10.6 1.0 0.9 6.0
75 1 12 -1 38.739 77.477 1.23093 11.6 1.1 1.0 6.0
76 1 10 -3 38.847 77.694 1.22804 54.3 5.2 4.8 6.0
77 2 8 2 39.177 78.353 1.21935 33.3 3.2 2.9 6.0
78 3 3 2 39.444 78.889 1.21241 14.1 1.3 1.2 6.0
79 3 2 -5 39.65 79.299 1.20716 27.9 2.7 2.5 6.0
80 2 8 -4 39.721 79.443 1.20534 12.8 1.2 1.1 6.0
81 1 8 3 39.79 79.579 1.20362 18.6 1.8 1.6 6.0
82 1 2 -5 39.976 79.952 1.19895 33.6 3.2 2.9 6.0
83 3 10 -1 40.265 80.53 1.19178 23.9 2.3 2.1 6.1
84 3 8 1 41.199 82.399 1.16943 11.1 1.1 1.0 6.1
85 3 4 -5 41.433 82.866 1.16402 18.9 1.8 1.6 6.1
86 4 6 0 41.683 83.365 1.15831 24.7 2.4 2.1 6.1
87 4 1 1 41.764 83.527 1.15647 21.1 2.0 1.8 6.1
88 3 5 2 41.821 83.642 1.15517 54.1 5.2 4.7 6.1
89 4 6 -4 42.399 84.799 1.14235 40.0 3.8 3.5 6.1
90 5 2 -3 42.462 84.923 1.14099 10.7 1.0 0.9 6.1
91 3 10 -3 42.71 85.42 1.13562 78.0 7.4 6.8 6.1
92 0 8 4 43.014 86.029 1.12914 21.7 2.1 1.9 6.1
93 5 2 -1 44.178 88.356 1.10531 20.1 1.9 1.7 6.2
94 5 4 -3 44.226 88.453 1.10435 26.4 2.5 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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