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
5, at 59'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 U(eq) in the article. Structure was refined using Retveld
method. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.6064 alpha = 90.0
b = 10.6064 beta = 90.0
c = 5.8876 gamma = 120.0
Unit cell volume (cub. angs.) = 573.59
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 0.132 0.8317 0.25 0.0 Ca = 1.00
3 0.2166 0.7717 0.75 0.0 B = 1.00
4 0.0 0.5 0.0 0.0 Mn = 1.00
5 0.0 0.0 0.0601 0.0 C = 0.5 , C = 0.0
6 0.0923 0.4738 0.25 0.0 O = 1.00
7 0.32 0.9195 0.75 0.0 O = 1.00
8 0.3082 0.4755 0.5398 0.0 O = 1.00
9 0.059 0.9155 0.5706 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 0.132 0.8317 0.25
3 3 0.2166 0.7717 0.75
4 4 0.0 0.5 0.0
5 5 0.0 0.0 0.0601
6 6 0.0923 0.4738 0.25
7 7 0.32 0.9195 0.75
8 8 0.3082 0.4755 0.5398
9 9 0.059 0.9155 0.5706
10 2 0.1683 0.3003 0.25
11 2 0.6997 0.868 0.25
12 3 0.2283 0.4449 0.75
13 3 0.5551 0.7834 0.75
14 4 0.5 0.5 0.0
15 4 0.5 0.0 0.0
16 6 0.5262 0.6185 0.25
17 6 0.3815 0.9077 0.25
18 7 0.0805 0.4005 0.75
19 7 0.5995 0.68 0.75
20 8 0.5245 0.8327 0.5398
21 8 0.1673 0.6918 0.5398
22 9 0.0845 0.1435 0.5706
23 9 0.8565 0.941 0.5706
24 1 0.6667 0.3333 0.75
25 2 0.868 0.1683 0.75
26 3 0.7834 0.2283 0.25
27 4 0.0 0.5 0.5
28 5 0.0 0.0 0.5601
29 6 0.9077 0.5262 0.75
30 7 0.68 0.0805 0.25
31 8 0.6918 0.5245 0.0398
32 9 0.941 0.0845 0.0706
33 2 0.8317 0.6997 0.75
34 2 0.3003 0.132 0.75
35 3 0.7717 0.5551 0.25
36 3 0.4449 0.2166 0.25
37 4 0.5 0.5 0.5
38 4 0.5 0.0 0.5
39 6 0.4738 0.3815 0.75
40 6 0.6185 0.0923 0.75
41 7 0.9195 0.5995 0.25
42 7 0.4005 0.32 0.25
43 8 0.4755 0.1673 0.0398
44 8 0.8327 0.3082 0.0398
45 9 0.9155 0.8565 0.0706
46 9 0.1435 0.059 0.0706
47 5 0.0 0.0 0.4399
48 8 0.3082 0.4755 0.9602
49 9 0.059 0.9155 0.9294
50 8 0.5245 0.8327 0.9602
51 8 0.1673 0.6918 0.9602
52 9 0.0845 0.1435 0.9294
53 9 0.8565 0.941 0.9294
54 5 0.0 0.0 0.9399
55 8 0.6918 0.5245 0.4602
56 9 0.941 0.0845 0.4294
57 8 0.4755 0.1673 0.4602
58 8 0.8327 0.3082 0.4602
59 9 0.9155 0.8565 0.4294
60 9 0.1435 0.059 0.4294
X-ray density (g/cm cub.) = 3.53
MU (1/cm) = 438.946 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
2.3431 6
2.5602 8
2.3439 6
2.3427 6
2.5599 8
2.5594 8
2.5602 8
2.5599 8
2.5594 8
2 Ca 2.88 10
2.375 9
2.3495 6
2.4102 8
2.3652 7
2.6575 9
2.5785 9
2.375 9
2.4102 8
2.6575 9
2.5785 9
3 B 1.872 3
1.3932 7
1.4422 8
1.4422 8
4 Mn 2.724 6
1.8639 6
2.216 7
1.8639 6
2.216 7
1.9319 8
1.9319 8
5 C ,C 1.472 3
1.3265 9
1.3264 9
1.3264 9
6 O 3.264 9
2.8485 8
3.0313 7
3.0313 7
2.6553 8
2.7533 7
2.7133 8
2.8485 8
2.6553 8
2.7133 8
7 O 3.264 11
2.9433 9
3.0313 6
3.0313 6
3.0135 8
2.4649 8
2.7531 6
2.8644 8
2.9433 9
3.0135 8
2.4649 8
2.8644 8
8 O 3.264 8
2.8485 6
2.6553 6
2.4649 7
3.0135 7
3.1157 9
2.7132 6
2.8643 7
2.4751 8
9 O ,O 3.264 14
2.9433 7
3.1157 8
2.2949 9
2.2949 9
3.2283 9
3.2283 9
3.2283 9
3.2283 9
2.1125 9
3.1192 9
3.1192 9
2.7774 9
1.5642 9
1.5642 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 9.621 0.054 281.42 6 36.0 664.7
2 1 1 0 8.352 16.703 0.094 91.86 6 28.2 133.5
3 1 0 1 8.94 17.88 0.101 79.89 12 32.0 298.6
4 2 0 0 9.655 19.31 0.109 68.18 6 94.5 1110.7
5 1 1 1 11.273 22.546 0.127 49.44 12 17.0 52.1
6 2 0 1 12.281 24.563 0.138 41.33 12 25.6 98.6
7 1 2 0 12.819 25.638 0.144 37.77 6 23.8 38.9
8 2 1 0 12.819 25.638 0.144 37.77 6 0.2 0.0
9 3 0 0 14.571 29.142 0.163 28.78 6 60.4 191.3
10 1 2 1 14.926 29.852 0.167 27.33 12 79.5 630.3
11 2 1 1 14.926 29.852 0.167 27.33 12 37.1 137.6
12 0 0 2 15.169 30.337 0.17 26.41 2 5.1 0.4
13 1 0 2 15.948 31.897 0.178 23.7 12 24.7 52.9
14 3 0 1 16.473 32.946 0.184 22.1 12 65.8 348.6
15 2 2 0 16.888 33.775 0.189 20.94 6 167.7 1073.3
16 1 1 2 17.414 34.828 0.194 19.59 12 0.7 0.0
17 1 3 0 17.599 35.199 0.196 19.14 6 55.5 107.6
18 3 1 0 17.599 35.199 0.196 19.14 6 44.3 68.4
19 2 0 2 18.107 36.215 0.202 17.98 12 160.6 1692.5
20 2 2 1 18.578 37.156 0.207 17.0 12 33.9 71.1
21 1 3 1 19.235 38.471 0.214 15.74 12 63.1 228.6
22 3 1 1 19.235 38.471 0.214 15.74 12 35.9 74.1
23 4 0 0 19.599 39.198 0.218 15.1 6 46.5 59.6
24 1 2 2 20.064 40.127 0.223 14.33 12 59.8 187.0
25 2 1 2 20.064 40.127 0.223 14.33 12 47.8 119.5
26 4 0 1 21.103 42.206 0.234 12.81 12 57.2 152.7
27 3 0 2 21.284 42.567 0.236 12.56 12 53.6 131.8
28 2 3 0 21.44 42.881 0.237 12.36 6 66.3 99.0
29 3 2 0 21.44 42.881 0.237 12.36 6 72.4 118.0
30 1 4 0 22.6 45.199 0.249 10.98 6 20.0 8.0
31 4 1 0 22.6 45.199 0.249 10.98 6 12.0 2.9
32 2 3 1 22.845 45.69 0.252 10.71 12 43.8 75.1
33 3 2 1 22.845 45.69 0.252 10.71 12 17.7 12.3
34 2 2 2 23.015 46.029 0.254 10.53 12 1.4 0.1
35 1 3 2 23.569 47.139 0.26 9.98 12 9.6 3.4
36 3 1 2 23.569 47.139 0.26 9.98 12 79.8 231.8
37 1 0 3 23.663 47.325 0.261 9.89 12 57.0 117.3
38 1 4 1 23.951 47.901 0.264 9.62 12 59.5 124.4
39 4 1 1 23.951 47.901 0.264 9.62 12 28.0 27.5
40 1 1 3 24.74 49.481 0.272 8.94 12 30.7 30.7
41 5 0 0 24.79 49.58 0.272 8.9 6 104.5 177.4
42 4 0 2 25.177 50.355 0.276 8.59 12 154.8 750.9
43 2 0 3 25.266 50.533 0.277 8.52 12 38.4 45.9
44 3 3 0 25.833 51.665 0.283 8.1 6 20.6 6.3
45 5 0 1 26.055 52.11 0.285 7.95 12 74.5 160.9
46 2 4 0 26.343 52.686 0.288 7.75 6 29.5 12.3
47 4 2 0 26.343 52.686 0.288 7.75 6 90.2 115.1
48 2 3 2 26.714 53.428 0.292 7.51 12 38.8 41.3
49 3 2 2 26.714 53.428 0.292 7.51 12 78.7 169.5
50 1 2 3 26.799 53.598 0.293 7.45 12 47.5 61.4
51 2 1 3 26.799 53.598 0.293 7.45 12 35.0 33.3
52 3 3 1 27.062 54.125 0.295 7.29 12 24.1 15.4
53 2 4 1 27.557 55.113 0.3 6.99 12 8.5 1.8
54 4 2 1 27.557 55.113 0.3 6.99 12 40.8 42.5
55 1 4 2 27.705 55.409 0.302 6.91 12 31.7 25.3
56 4 1 2 27.705 55.409 0.302 6.91 12 56.0 78.9
57 3 0 3 27.788 55.576 0.303 6.86 12 52.0 67.8
58 1 5 0 27.834 55.667 0.303 6.84 6 54.9 37.6
59 5 1 0 27.834 55.667 0.303 6.84 6 85.1 90.3
60 1 5 1 29.005 58.011 0.315 6.23 12 6.1 0.9
61 5 1 1 29.005 58.011 0.315 6.23 12 70.8 113.9
62 2 2 3 29.229 58.458 0.317 6.12 12 17.4 6.8
63 5 0 2 29.62 59.24 0.321 5.94 12 9.0 1.7
64 1 3 3 29.699 59.399 0.322 5.91 12 30.5 20.0
65 3 1 3 29.699 59.399 0.322 5.91 12 13.0 3.6
66 6 0 0 30.209 60.418 0.327 5.68 6 159.6 264.0
67 3 3 2 30.549 61.098 0.33 5.54 12 51.8 54.3
68 3 4 0 30.67 61.34 0.331 5.5 6 44.1 19.5
69 4 3 0 30.67 61.34 0.331 5.5 6 64.3 41.5
70 2 4 2 31.007 62.014 0.334 5.36 12 115.9 262.7
71 4 2 2 31.007 62.014 0.334 5.36 12 136.9 366.7
72 4 0 3 31.085 62.169 0.335 5.34 12 10.9 2.3
73 6 0 1 31.325 62.649 0.337 5.25 12 4.5 0.4
74 0 0 4 31.555 63.111 0.34 5.16 2 249.0 194.6
75 2 5 0 31.581 63.161 0.34 5.15 6 2.5 0.1
76 5 2 0 31.581 63.161 0.34 5.15 6 51.1 24.5
77 3 4 1 31.776 63.553 0.342 5.08 12 47.7 42.3
78 4 3 1 31.776 63.553 0.342 5.08 12 23.9 10.6
79 1 0 4 32.005 64.011 0.344 5.0 12 41.2 31.0
80 1 5 2 32.359 64.719 0.347 4.89 12 52.8 49.7
81 5 1 2 32.359 64.719 0.347 4.89 12 2.2 0.1
82 2 3 3 32.435 64.87 0.348 4.86 12 42.7 32.3
83 3 2 3 32.435 64.87 0.348 4.86 12 11.2 2.2
84 2 5 1 32.67 65.339 0.35 4.79 12 26.7 12.5
85 5 2 1 32.67 65.339 0.35 4.79 12 16.0 4.5
86 1 1 4 32.895 65.791 0.353 4.72 12 37.5 24.2
87 1 4 3 33.319 66.638 0.357 4.59 12 21.5 7.7
88 4 1 3 33.319 66.638 0.357 4.59 12 13.3 2.9
89 2 0 4 33.336 66.671 0.357 4.58 12 44.7 33.4
90 1 6 0 33.36 66.72 0.357 4.58 6 10.7 1.0
91 6 1 0 33.36 66.72 0.357 4.58 6 8.3 0.6
92 1 6 1 34.42 68.839 0.367 4.29 12 24.8 9.6
93 6 1 1 34.42 68.839 0.367 4.29 12 2.5 0.1
94 6 0 2 34.55 69.1 0.368 4.26 12 66.0 67.5
95 1 2 4 34.64 69.279 0.369 4.23 12 23.2 8.3
96 2 1 4 34.64 69.279 0.369 4.23 12 28.3 12.4
97 3 4 2 34.98 69.96 0.372 4.15 12 30.5 14.0
98 4 3 2 34.98 69.96 0.372 4.15 12 9.5 1.4
99 5 0 3 35.053 70.106 0.373 4.13 12 62.1 58.1
100 3 0 4 35.497 70.993 0.377 4.03 12 31.5 14.6
101 4 4 0 35.52 71.041 0.377 4.02 6 141.0 145.8
102 2 5 2 35.833 71.667 0.38 3.96 12 15.4 3.4
103 5 2 2 35.833 71.667 0.38 3.96 12 14.0 2.8
104 3 3 3 35.906 71.811 0.381 3.94 12 18.1 4.7
105 3 5 0 35.945 71.891 0.381 3.93 6 54.6 21.3
106 5 3 0 35.945 71.891 0.381 3.93 6 30.4 6.6
107 7 0 0 35.945 71.891 0.381 3.93 6 2.3 0.0
108 2 4 3 36.329 72.657 0.385 3.85 12 11.1 1.7
109 4 2 3 36.329 72.657 0.385 3.85 12 42.3 25.1
110 4 4 1 36.551 73.102 0.387 3.81 12 4.5 0.3
111 2 2 4 36.766 73.531 0.389 3.76 12 131.8 238.4
112 3 5 1 36.971 73.943 0.39 3.73 12 1.9 0.0
113 5 3 1 36.971 73.943 0.39 3.73 12 24.8 8.3
114 7 0 1 36.971 73.943 0.39 3.73 12 9.4 1.2
115 1 3 4 37.185 74.37 0.392 3.69 12 39.5 21.0
116 3 1 4 37.185 74.37 0.392 3.69 12 14.8 2.9
117 2 6 0 37.208 74.417 0.393 3.68 6 63.4 27.0
118 6 2 0 37.208 74.417 0.393 3.68 6 66.6 29.7
119 1 6 2 37.516 75.032 0.395 3.63 12 85.3 96.2
120 6 1 2 37.516 75.032 0.395 3.63 12 29.0 11.2
121 1 5 3 37.587 75.173 0.396 3.61 12 53.6 37.8
122 5 1 3 37.587 75.173 0.396 3.61 12 76.3 76.8
123 2 6 1 38.222 76.444 0.402 3.51 12 5.5 0.4
124 6 2 1 38.222 76.444 0.402 3.51 12 16.2 3.3
125 4 0 4 38.433 76.866 0.403 3.47 12 38.6 18.8
126 1 7 0 39.281 78.562 0.411 3.35 6 7.1 0.3
127 7 1 0 39.281 78.562 0.411 3.35 6 16.7 1.7
128 4 4 2 39.583 79.166 0.414 3.31 12 16.0 3.1
129 6 0 3 39.653 79.306 0.414 3.3 12 15.3 2.8
130 2 3 4 39.668 79.337 0.414 3.3 12 31.8 12.2
131 3 2 4 39.668 79.337 0.414 3.3 12 38.8 18.1
132 3 5 2 39.993 79.986 0.417 3.26 12 29.7 10.5
133 5 3 2 39.993 79.986 0.417 3.26 12 9.2 1.0
134 7 0 2 39.993 79.986 0.417 3.26 12 34.9 14.5
135 3 4 3 40.062 80.125 0.418 3.25 12 54.9 35.7
136 4 3 3 40.062 80.125 0.418 3.25 12 6.5 0.5
137 1 7 1 40.278 80.556 0.42 3.22 12 11.8 1.6
138 7 1 1 40.278 80.556 0.42 3.22 12 24.6 7.1
139 1 4 4 40.486 80.973 0.421 3.2 12 4.7 0.3
140 4 1 4 40.486 80.973 0.421 3.2 12 4.1 0.2
141 2 5 3 40.878 81.757 0.425 3.15 12 33.0 12.5
142 5 2 3 40.878 81.757 0.425 3.15 12 42.5 20.7
143 4 5 0 40.917 81.833 0.425 3.15 6 7.3 0.3
144 5 4 0 40.917 81.833 0.425 3.15 6 41.0 9.7
145 2 6 2 41.216 82.432 0.428 3.12 12 64.3 47.0
146 6 2 2 41.216 82.432 0.428 3.12 12 101.5 117.1
147 1 0 5 41.262 82.525 0.428 3.11 12 7.3 0.6
148 3 6 0 41.729 83.458 0.432 3.06 6 52.3 15.3
149 6 3 0 41.729 83.458 0.432 3.06 6 37.1 7.7
150 4 5 1 41.905 83.81 0.434 3.05 12 1.5 0.0
151 5 4 1 41.905 83.81 0.434 3.05 12 24.7 6.8
152 1 1 5 42.074 84.147 0.435 3.03 12 1.4 0.0
153 5 0 4 42.112 84.224 0.435 3.03 12 59.7 39.4
154 8 0 0 42.134 84.269 0.435 3.03 6 35.8 7.1
155 2 0 5 42.478 84.957 0.438 3.0 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 0.9 0.0
158 3 6 1 42.715 85.429 0.44 2.98 12 57.2 35.6
159 6 3 1 42.715 85.429 0.44 2.98 12 11.0 1.3
160 3 3 4 42.921 85.841 0.442 2.96 12 10.5 1.2
161 8 0 1 43.119 86.237 0.444 2.95 12 11.0 1.3
162 1 7 2 43.241 86.481 0.445 2.94 12 61.9 41.1
163 7 1 2 43.241 86.481 0.445 2.94 12 41.9 18.8
164 2 4 4 43.324 86.649 0.445 2.93 12 29.8 9.5
165 4 2 4 43.324 86.649 0.445 2.93 12 53.3 30.4
166 2 7 0 43.347 86.694 0.446 2.93 6 24.2 3.1
167 7 2 0 43.347 86.694 0.446 2.93 6 65.5 22.9
168 1 2 5 43.69 87.38 0.448 2.9 12 57.4 34.9
169 2 1 5 43.69 87.38 0.448 2.9 12 23.9 6.0
170 2 7 1 44.329 88.657 0.454 2.86 12 44.9 21.1
171 7 2 1 44.329 88.657 0.454 2.86 12 71.8 53.9
172 3 0 5 44.496 88.993 0.455 2.85 12 40.6 17.2
173 4 4 3 44.519 89.038 0.455 2.85 12 9.7 1.0
174 1 5 4 44.534 89.068 0.455 2.85 12 27.6 7.9
175 5 1 4 44.534 89.068 0.455 2.85 12 58.3 35.3
176 4 5 2 44.853 89.707 0.458 2.84 12 31.2 10.1
177 5 4 2 44.853 89.707 0.458 2.84 12 68.3 48.3
178 3 5 3 44.922 89.844 0.458 2.83 12 4.3 0.2
179 5 3 3 44.922 89.844 0.458 2.83 12 21.6 4.8
180 7 0 3 44.922 89.844 0.458 2.83 12 1.2 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 9.621 9.18541 664.7 39.3 40.0 5.6
2 1 1 0 8.352 16.703 5.3032 133.5 7.9 8.0 5.6
3 1 0 1 8.94 17.88 4.95677 298.6 17.6 17.9 5.6
4 2 0 0 9.655 19.31 4.59271 1110.7 65.6 66.5 5.6
5 1 1 1 11.273 22.546 3.94039 52.1 3.1 3.1 5.6
6 2 0 1 12.281 24.563 3.62125 98.6 5.8 5.9 5.6
7 1 2 0 12.819 25.638 3.47176 38.9 2.3 2.3 5.6
8 3 0 0 14.571 29.142 3.0618 191.3 11.3 11.4 5.6
9 1 2 1 14.926 29.852 2.99055 767.9 45.4 45.6 5.6
10 1 0 2 15.948 31.897 2.80335 52.9 3.1 3.1 5.6
11 3 0 1 16.473 32.946 2.71644 348.6 20.6 20.7 5.6
12 2 2 0 16.888 33.775 2.6516 1073.3 63.4 63.6 5.7
13 1 3 0 17.599 35.199 2.54757 176.0 10.4 10.4 5.7
14 2 0 2 18.107 36.215 2.47838 1692.5 100.0 100.0 5.7
15 2 2 1 18.578 37.156 2.41772 71.1 4.2 4.2 5.7
16 1 3 1 19.235 38.471 2.33808 302.7 17.9 17.8 5.7
17 4 0 0 19.599 39.198 2.29635 59.6 3.5 3.5 5.7
18 1 2 2 20.064 40.127 2.24529 306.5 18.1 18.0 5.7
19 4 0 1 21.103 42.206 2.13938 152.7 9.0 9.0 5.7
20 3 0 2 21.284 42.567 2.12207 131.8 7.8 7.7 5.7
21 3 2 0 21.44 42.881 2.10728 217.1 12.8 12.7 5.7
22 2 3 1 22.845 45.69 1.98402 87.3 5.2 5.1 5.7
23 3 1 2 23.569 47.139 1.92638 235.2 13.9 13.7 5.7
24 1 0 3 23.663 47.325 1.91922 117.3 6.9 6.8 5.7
25 1 4 1 23.951 47.901 1.89747 151.9 9.0 8.9 5.7
26 1 1 3 24.74 49.481 1.84055 30.7 1.8 1.8 5.7
27 5 0 0 24.79 49.58 1.83708 177.4 10.5 10.3 5.7
28 4 0 2 25.177 50.355 1.81062 750.9 44.4 43.7 5.8
29 2 0 3 25.266 50.533 1.80467 45.9 2.7 2.7 5.8
30 5 0 1 26.055 52.11 1.7537 160.9 9.5 9.3 5.8
31 4 2 0 26.343 52.686 1.73588 127.4 7.5 7.4 5.8
32 3 2 2 26.714 53.428 1.71351 210.8 12.5 12.2 5.8
33 1 2 3 26.799 53.598 1.70846 94.6 5.6 5.5 5.8
34 4 2 1 27.557 55.113 1.66502 44.3 2.6 2.6 5.8
35 4 1 2 27.705 55.409 1.65682 104.2 6.2 6.0 5.8
36 3 0 3 27.788 55.576 1.65226 67.8 4.0 3.9 5.8
37 5 1 0 27.834 55.667 1.64975 127.9 7.6 7.4 5.8
38 5 1 1 29.005 58.011 1.58856 113.9 6.7 6.6 5.8
39 1 3 3 29.699 59.399 1.55471 23.6 1.4 1.4 5.8
40 6 0 0 30.209 60.418 1.5309 264.0 15.6 15.2 5.8
41 3 3 2 30.549 61.098 1.51549 54.3 3.2 3.1 5.8
42 4 3 0 30.67 61.34 1.51007 61.0 3.6 3.5 5.8
43 4 2 2 31.007 62.014 1.49527 629.3 37.2 36.0 5.8
44 0 0 4 31.555 63.111 1.4719 219.2 13.0 12.5 5.9
45 3 4 1 31.776 63.553 1.46273 52.9 3.1 3.0 5.9
46 1 0 4 32.005 64.011 1.45336 31.0 1.8 1.8 5.9
47 1 5 2 32.359 64.719 1.43916 49.7 2.9 2.8 5.9
48 2 3 3 32.435 64.87 1.43617 34.6 2.0 2.0 5.9
49 2 5 1 32.67 65.339 1.42699 16.9 1.0 1.0 5.9
50 1 1 4 32.895 65.791 1.41829 24.2 1.4 1.4 5.9
51 2 0 4 33.336 66.671 1.40168 44.0 2.6 2.5 5.9
52 6 0 2 34.55 69.1 1.35822 67.5 4.0 3.8 5.9
53 2 1 4 34.64 69.279 1.35514 20.6 1.2 1.2 5.9
54 5 0 3 35.053 70.106 1.34117 58.1 3.4 3.3 5.9
55 4 4 0 35.52 71.041 1.3258 160.4 9.5 9.0 5.9
56 3 5 0 35.945 71.891 1.3122 28.0 1.7 1.6 5.9
57 4 2 3 36.329 72.657 1.30024 26.8 1.6 1.5 6.0
58 2 2 4 36.766 73.531 1.28692 238.4 14.1 13.4 6.0
59 6 2 0 37.208 74.417 1.27379 80.7 4.8 4.5 6.0
60 1 6 2 37.516 75.032 1.26487 107.3 6.3 6.0 6.0
61 5 1 3 37.587 75.173 1.26283 114.6 6.8 6.4 6.0
62 4 0 4 38.433 76.866 1.23919 18.8 1.1 1.1 6.0
63 3 2 4 39.668 79.337 1.20669 33.1 2.0 1.8 6.0
64 7 0 2 39.993 79.986 1.19852 26.0 1.5 1.4 6.0
65 3 4 3 40.062 80.125 1.19679 36.2 2.1 2.0 6.0
66 5 2 3 40.878 81.757 1.17698 33.2 2.0 1.8 6.1
67 6 2 2 41.216 82.432 1.16904 164.2 9.7 9.0 6.1
68 3 6 0 41.729 83.458 1.15725 22.9 1.4 1.3 6.1
69 5 0 4 42.112 84.224 1.14868 46.5 2.7 2.5 6.1
70 3 6 1 42.715 85.429 1.13553 36.9 2.2 2.0 6.1
71 1 7 2 43.241 86.481 1.12439 59.9 3.5 3.3 6.1
72 7 2 0 43.347 86.694 1.12218 65.9 3.9 3.6 6.1
73 1 2 5 43.69 87.38 1.11513 40.9 2.4 2.2 6.2
74 7 2 1 44.329 88.657 1.10233 75.0 4.4 4.1 6.2
75 3 0 5 44.496 88.993 1.09904 18.2 1.1 1.0 6.2
76 5 1 4 44.534 89.068 1.09831 43.3 2.6 2.3 6.2
77 5 4 2 44.853 89.707 1.09214 58.3 3.4 3.2 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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