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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COQUIMBITE
4, f-coquimbite
(Fe,Al)(2)[SO(4)](3).9H(2)O
Hexagonal P 3(-)1c Z = 4
P3(-)1c
13 .4 .15
Ref.Str.:
Demartin F., Castellano C., Gramaccioli C.M., Campostrini I. (2010)
* Canad. Mineral., 48, 323-333
L: $Al1 Fe3 S6 O42 H36$
R: Locality - Dexter No. 7 mine, Calf Mesa, San Rafael Swell, Utah, USA.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.917 alpha = 90.0
b = 10.917 beta = 90.0
c = 17.0829 gamma = 120.0
Unit cell volume (cub. angs.) = 1763.19
Molar volume ( cub.cm/mol.) = 265.51
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 Al = 1.00
2 0.3333 0.6667 0.25 0.0 Fe = 1.00
3 0.6667 0.3333 0.0025 0.0 Fe = 1.00
4 0.2445 0.4148 0.123 0.0 S = 1.00
5 0.3182 0.3453 0.0907 0.0 O = 1.00
6 0.1082 0.3106 0.1549 0.0 O = 1.00
7 0.2193 0.494 0.0601 0.0 O = 1.00
8 0.3355 0.5157 0.1845 0.0 O = 1.00
9 0.1644 0.07 0.0615 0.0 H(2)O = 1.00
10 0.4492 0.1164 0.2097 0.0 H(2)O = 1.00
11 0.5717 0.1624 0.071 0.0 H(2)O = 1.00
12 0.1831 0.015 0.0869 0.0 H = 1.00
13 0.2194 0.1551 0.0745 0.0 H = 1.00
14 0.3735 0.0379 0.2063 0.0 H = 1.00
15 0.5162 0.1104 0.2314 0.0 H = 0.5 , H = 0.0
16 0.4202 0.1623 0.2356 0.0 H = 0.5 , H = 0.0
17 0.5968 0.1011 0.0728 0.0 H = 1.00
18 0.5318 0.1471 0.1152 0.0 H = 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 0.3333 0.6667 0.25
3 3 0.6667 0.3333 0.0025
4 4 0.2445 0.4148 0.123
5 5 0.3182 0.3453 0.0907
6 6 0.1082 0.3106 0.1549
7 7 0.2193 0.494 0.0601
8 8 0.3355 0.5157 0.1845
9 9 0.1644 0.07 0.0615
10 10 0.4492 0.1164 0.2097
11 11 0.5717 0.1624 0.071
12 12 0.1831 0.015 0.0869
13 13 0.2194 0.1551 0.0745
14 14 0.3735 0.0379 0.2063
15 15 0.5162 0.1104 0.2314
16 16 0.4202 0.1623 0.2356
17 17 0.5968 0.1011 0.0728
18 18 0.5318 0.1471 0.1152
19 4 0.5852 0.8298 0.123
20 4 0.1702 0.7555 0.123
21 5 0.6547 0.9729 0.0907
22 5 0.0271 0.6818 0.0907
23 6 0.6894 0.7976 0.1549
24 6 0.2024 0.8918 0.1549
25 7 0.506 0.7253 0.0601
26 7 0.2747 0.7807 0.0601
27 8 0.4843 0.8198 0.1845
28 8 0.1802 0.6645 0.1845
29 9 0.93 0.0944 0.0615
30 9 0.9056 0.8356 0.0615
31 10 0.8837 0.3329 0.2097
32 10 0.6671 0.5508 0.2097
33 11 0.8376 0.4093 0.071
34 11 0.5907 0.4283 0.071
35 12 0.985 0.1681 0.0869
36 12 0.8319 0.8169 0.0869
37 13 0.8449 0.0643 0.0745
38 13 0.9357 0.7806 0.0745
39 14 0.9621 0.3356 0.2063
40 14 0.6644 0.6265 0.2063
41 15 0.8896 0.4058 0.2314
42 15 0.5942 0.4838 0.2314
43 16 0.8377 0.2579 0.2356
44 16 0.7421 0.5798 0.2356
45 17 0.8989 0.4957 0.0728
46 17 0.5043 0.4032 0.0728
47 18 0.8529 0.3847 0.1152
48 18 0.6153 0.4682 0.1152
49 1 0.0 0.0 0.5
50 2 0.6667 0.3333 0.75
51 3 0.3333 0.6667 0.5025
52 4 0.4148 0.2445 0.623
53 5 0.3453 0.3182 0.5907
54 6 0.3106 0.1082 0.6549
55 7 0.494 0.2193 0.5601
56 8 0.5157 0.3355 0.6845
57 9 0.07 0.1644 0.5615
58 10 0.1164 0.4492 0.7097
59 11 0.1624 0.5717 0.571
60 12 0.015 0.1831 0.5869
61 13 0.1551 0.2194 0.5745
62 14 0.0379 0.3735 0.7063
63 15 0.1104 0.5162 0.7314
64 16 0.1623 0.4202 0.7356
65 17 0.1011 0.5968 0.5728
66 18 0.1471 0.5318 0.6152
67 4 0.8298 0.5852 0.623
68 4 0.7555 0.1702 0.623
69 5 0.9729 0.6547 0.5907
70 5 0.6818 0.0271 0.5907
71 6 0.7976 0.6894 0.6549
72 6 0.8918 0.2024 0.6549
73 7 0.7253 0.506 0.5601
74 7 0.7807 0.2747 0.5601
75 8 0.8198 0.4843 0.6845
76 8 0.6645 0.1802 0.6845
77 9 0.0944 0.93 0.5615
78 9 0.8356 0.9056 0.5615
79 10 0.3329 0.8837 0.7097
80 10 0.5508 0.6671 0.7097
81 11 0.4093 0.8376 0.571
82 11 0.4283 0.5907 0.571
83 12 0.1681 0.985 0.5869
84 12 0.8169 0.8319 0.5869
85 13 0.0643 0.8449 0.5745
86 13 0.7806 0.9357 0.5745
87 14 0.3356 0.9621 0.7063
88 14 0.6265 0.6644 0.7063
89 15 0.4058 0.8896 0.7314
90 15 0.4838 0.5942 0.7314
91 16 0.2579 0.8377 0.7356
92 16 0.5798 0.7421 0.7356
93 17 0.4957 0.8989 0.5728
94 17 0.4032 0.5043 0.5728
95 18 0.3847 0.8529 0.6152
96 18 0.4682 0.6153 0.6152
97 3 0.3333 0.6667 0.9975
98 4 0.7555 0.5852 0.877
99 5 0.6818 0.6547 0.9093
100 6 0.8918 0.6894 0.8451
101 7 0.7807 0.506 0.9399
102 8 0.6645 0.4843 0.8155
103 9 0.8356 0.93 0.9385
104 10 0.5508 0.8837 0.7903
105 11 0.4283 0.8376 0.929
106 12 0.8169 0.985 0.9131
107 13 0.7806 0.8449 0.9255
108 14 0.6265 0.9621 0.7937
109 15 0.4838 0.8896 0.7686
110 16 0.5798 0.8377 0.7644
111 17 0.4032 0.8989 0.9272
112 18 0.4682 0.8529 0.8848
113 4 0.4148 0.1702 0.877
114 4 0.8298 0.2445 0.877
115 5 0.3453 0.0271 0.9093
116 5 0.9729 0.3182 0.9093
117 6 0.3106 0.2024 0.8451
118 6 0.7976 0.1082 0.8451
119 7 0.494 0.2747 0.9399
120 7 0.7253 0.2193 0.9399
121 8 0.5157 0.1802 0.8155
122 8 0.8198 0.3355 0.8155
123 9 0.07 0.9056 0.9385
124 9 0.0944 0.1644 0.9385
125 10 0.1163 0.6671 0.7903
126 10 0.3329 0.4492 0.7903
127 11 0.1624 0.5907 0.929
128 11 0.4093 0.5717 0.929
129 12 0.015 0.8319 0.9131
130 12 0.1681 0.1831 0.9131
131 13 0.1551 0.9357 0.9255
132 13 0.0643 0.2194 0.9255
133 14 0.0379 0.6644 0.7937
134 14 0.3356 0.3735 0.7937
135 15 0.1104 0.5942 0.7686
136 15 0.4058 0.5162 0.7686
137 16 0.1623 0.7421 0.7644
138 16 0.2579 0.4202 0.7644
139 17 0.1011 0.5043 0.9272
140 17 0.4957 0.5968 0.9272
141 18 0.1471 0.6153 0.8848
142 18 0.3847 0.5318 0.8848
143 3 0.6667 0.3333 0.4975
144 4 0.5852 0.7555 0.377
145 5 0.6547 0.6818 0.4093
146 6 0.6894 0.8918 0.3451
147 7 0.506 0.7807 0.4399
148 8 0.4843 0.6645 0.3155
149 9 0.93 0.8356 0.4385
150 10 0.8837 0.5508 0.2903
151 11 0.8376 0.4283 0.429
152 12 0.985 0.8169 0.4131
153 13 0.8449 0.7806 0.4255
154 14 0.9621 0.6265 0.2937
155 15 0.8896 0.4838 0.2686
156 16 0.8377 0.5798 0.2644
157 17 0.8989 0.4032 0.4272
158 18 0.8529 0.4682 0.3848
159 4 0.1702 0.4148 0.377
160 4 0.2445 0.8298 0.377
161 5 0.0271 0.3453 0.4093
162 5 0.3182 0.9729 0.4093
163 6 0.2024 0.3106 0.3451
164 6 0.1082 0.7976 0.3451
165 7 0.2747 0.494 0.4399
166 7 0.2193 0.7253 0.4399
167 8 0.1802 0.5157 0.3155
168 8 0.3355 0.8198 0.3155
169 9 0.9056 0.07 0.4385
170 9 0.1644 0.0944 0.4385
171 10 0.6671 0.1163 0.2903
172 10 0.4492 0.3329 0.2903
173 11 0.5907 0.1624 0.429
174 11 0.5717 0.4093 0.429
175 12 0.8319 0.015 0.4131
176 12 0.1831 0.1681 0.4131
177 13 0.9357 0.1551 0.4255
178 13 0.2194 0.0643 0.4255
179 14 0.6644 0.0379 0.2937
180 14 0.3735 0.3356 0.2937
181 15 0.5942 0.1104 0.2686
182 15 0.5162 0.4058 0.2686
183 16 0.7421 0.1623 0.2644
184 16 0.4202 0.2579 0.2644
185 17 0.5043 0.1011 0.4272
186 17 0.5968 0.4957 0.4272
187 18 0.6153 0.1471 0.3848
188 18 0.5318 0.3847 0.3848
X-ray density (g/cm cub.) = 2.13
MU (1/cm) = 93.486 Mass attenuation coefficient (cm**2/g) = 43.882
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Al 2.484 6
1.8807 9
1.8807 9
1.8807 9
1.8807 9
1.8807 9
1.8807 9
2 Fe 2.76 6
2.0019 8
2.0018 8
2.0017 8
2.0019 8
2.0018 8
2.0017 8
3 Fe 2.76 6
1.9981 11
1.9981 11
1.9981 11
1.9748 7
1.9749 7
1.9747 7
4 S 2.148 4
1.462 5
1.4534 6
1.4888 7
1.4868 8
5 O 3.432 5
2.3944 6
2.4148 7
2.3905 8
2.6558 9
2.6618 11
6 O 3.432 8
2.3944 5
2.382 7
2.4228 8
3.3808 9
2.7031 9
2.7466 10
3.409 6
3.3764 8
7 O 3.432 8
2.4148 5
2.382 6
2.4249 8
2.875 7
2.875 7
2.9928 8
2.6782 11
2.8778 11
8 O 3.432 10
2.3905 5
2.4228 6
2.4249 7
2.9928 7
2.8752 8
2.8752 8
2.7654 8
3.3764 6
2.8068 8
3.3567 10
9 H(2)O 3.6 8
2.6558 5
3.3808 6
2.7031 6
2.7016 9
2.7016 9
3.436 5
2.6171 9
2.6172 9
10 H(2)O 3.6 6
2.643 11
2.7466 6
3.4722 8
3.3567 8
2.7477 10
2.7347 10
11 H(2)O 3.6 7
2.643 10
2.6618 5
2.8053 11
2.8053 11
3.5037 5
2.8779 7
2.6781 7
12 H 1.8 1
0.8443 9
13 H 1.8 1
0.8458 9
14 H 1.8 1
0.844 10
15 H ,H 1.8 1
0.8503 10
16 H ,H 1.8 1
0.8403 10
17 H 1.8 1
0.8405 11
18 H 1.8 2
1.7976 10
0.8454 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 5.429 10.857 0.053 220.47 6 102.0 442.4
2 0 0 2 6.011 12.022 0.059 179.41 2 131.4 199.3
3 1 0 1 6.208 12.415 0.06 168.09 12 120.5 941.4
4 1 0 2 8.113 16.226 0.079 97.47 12 43.2 70.2
5 1 1 0 9.431 18.863 0.092 71.56 6 150.3 312.0
6 1 0 3 10.566 21.132 0.103 56.57 12 22.5 11.0
7 2 0 0 10.907 21.814 0.106 52.96 6 125.6 161.2
8 1 1 -2 11.214 22.427 0.109 49.99 6 63.1 38.4
9 1 1 2 11.214 22.427 0.109 49.99 6 171.9 285.2
10 2 0 1 11.322 22.644 0.11 49.0 12 59.3 66.5
11 0 0 4 12.09 24.179 0.117 42.72 2 99.4 27.2
12 2 0 2 12.49 24.979 0.121 39.89 12 5.6 0.5
13 1 0 4 13.286 26.573 0.128 35.02 12 46.6 29.3
14 2 0 3 14.236 28.472 0.137 30.24 12 157.9 291.1
15 2 1 0 14.496 28.992 0.14 29.1 12 56.9 36.4
16 2 1 -1 14.817 29.633 0.143 27.77 12 123.1 162.4
17 2 1 1 14.817 29.633 0.143 27.77 12 8.2 0.7
18 1 1 -4 15.422 30.844 0.149 25.48 6 124.1 75.7
19 1 1 4 15.422 30.844 0.149 25.48 6 286.8 404.5
20 2 1 -2 15.744 31.487 0.152 24.38 12 8.2 0.6
21 2 1 2 15.744 31.487 0.152 24.38 12 51.4 24.9
22 1 0 5 16.163 32.326 0.156 23.03 12 56.9 28.8
23 2 0 4 16.395 32.79 0.158 22.33 12 33.9 9.9
24 3 0 0 16.489 32.977 0.159 22.06 6 44.4 8.4
25 3 0 1 16.775 33.55 0.161 21.25 12 120.7 119.5
26 2 1 -3 17.188 34.377 0.165 20.15 12 154.9 186.7
27 2 1 3 17.188 34.377 0.165 20.15 12 30.9 7.4
28 3 0 2 17.609 35.219 0.169 19.11 12 50.0 18.5
29 0 0 6 18.31 36.62 0.176 17.55 2 92.4 9.6
30 2 0 5 18.846 37.691 0.181 16.47 12 141.0 126.3
31 3 0 3 18.929 37.857 0.181 16.31 12 210.9 280.0
32 2 1 -4 19.049 38.098 0.182 16.08 12 107.2 71.3
33 2 1 4 19.049 38.098 0.182 16.08 12 91.7 52.3
34 2 2 0 19.131 38.262 0.183 15.93 6 39.0 4.7
35 1 0 6 19.153 38.307 0.183 15.89 12 4.3 0.1
36 3 1 0 19.945 39.889 0.191 14.52 12 36.4 7.4
37 2 2 -2 20.124 40.248 0.192 14.24 6 55.7 8.5
38 2 2 2 20.124 40.248 0.192 14.24 6 2.5 0.0
39 3 1 -1 20.188 40.377 0.193 14.14 12 34.5 6.5
40 3 1 1 20.188 40.377 0.193 14.14 12 15.3 1.3
41 3 0 4 20.655 41.309 0.197 13.44 12 159.2 131.4
42 1 1 -6 20.752 41.505 0.198 13.29 6 118.3 35.9
43 1 1 6 20.752 41.505 0.198 13.29 6 39.4 4.0
44 3 1 -2 20.905 41.811 0.199 13.08 12 25.4 3.3
45 3 1 2 20.905 41.811 0.199 13.08 12 57.8 16.9
46 2 1 -5 21.236 42.472 0.202 12.63 12 46.9 10.7
47 2 1 5 21.236 42.472 0.202 12.63 12 9.3 0.4
48 2 0 6 21.515 43.03 0.205 12.26 12 35.8 6.1
49 3 1 -3 22.058 44.116 0.21 11.59 12 84.3 31.8
50 3 1 3 22.058 44.116 0.21 11.59 12 65.4 19.2
51 4 0 0 22.237 44.473 0.212 11.39 6 88.7 17.3
52 1 0 7 22.243 44.486 0.212 11.38 12 26.3 3.0
53 4 0 1 22.46 44.92 0.214 11.13 12 41.2 7.3
54 3 0 5 22.714 45.428 0.216 10.85 12 72.3 21.9
55 2 2 -4 22.888 45.777 0.217 10.67 6 207.8 88.9
56 2 2 4 22.888 45.777 0.217 10.67 6 26.1 1.4
57 4 0 2 23.12 46.239 0.219 10.43 12 19.3 1.5
58 3 1 -4 23.596 47.191 0.224 9.96 12 41.4 6.6
59 3 1 4 23.596 47.191 0.224 9.96 12 39.1 5.9
60 2 1 -6 23.684 47.367 0.225 9.87 12 33.3 4.2
61 2 1 6 23.684 47.367 0.225 9.87 12 35.7 4.9
62 4 0 3 24.188 48.377 0.229 9.41 12 9.7 0.3
63 3 2 0 24.355 48.71 0.231 9.27 12 64.1 14.7
64 2 0 7 24.361 48.721 0.231 9.26 12 15.0 0.8
65 3 2 -1 24.563 49.126 0.232 9.09 12 30.0 3.2
66 3 2 1 24.563 49.126 0.232 9.09 12 58.8 12.1
67 0 0 8 24.764 49.528 0.234 8.92 2 21.1 0.3
68 3 0 6 25.048 50.097 0.237 8.69 12 38.5 5.0
69 3 2 -2 25.181 50.361 0.238 8.59 12 52.3 9.1
70 3 2 2 25.181 50.361 0.238 8.59 12 2.7 0.0
71 1 0 8 25.431 50.863 0.24 8.4 12 32.3 3.4
72 3 1 -5 25.467 50.935 0.24 8.37 12 96.6 30.2
73 3 1 5 25.467 50.935 0.24 8.37 12 38.4 4.8
74 4 0 4 25.628 51.255 0.242 8.25 12 35.1 3.9
75 4 1 0 25.693 51.386 0.242 8.2 12 94.8 28.4
76 4 1 -1 25.893 51.787 0.244 8.06 12 60.3 11.3
77 4 1 1 25.893 51.787 0.244 8.06 12 13.2 0.5
78 3 2 -3 26.186 52.372 0.247 7.86 12 36.4 4.0
79 3 2 3 26.186 52.372 0.247 7.86 12 2.1 0.0
80 2 1 -7 26.349 52.698 0.248 7.75 12 67.5 13.6
81 2 1 7 26.349 52.698 0.248 7.75 12 10.1 0.3
82 4 1 -2 26.488 52.977 0.249 7.65 12 44.9 5.9
83 4 1 2 26.488 52.977 0.249 7.65 12 22.4 1.5
84 1 1 -8 26.73 53.461 0.251 7.5 6 87.6 11.1
85 1 1 8 26.73 53.461 0.251 7.5 6 9.7 0.1
86 2 2 -6 27.0 54.0 0.254 7.33 6 178.2 44.9
87 2 2 6 27.0 54.0 0.254 7.33 6 93.4 12.3
88 2 0 8 27.363 54.727 0.257 7.11 12 85.0 19.8
89 4 0 5 27.398 54.795 0.257 7.09 12 49.5 6.7
90 4 1 -3 27.46 54.92 0.258 7.05 12 3.7 0.0
91 4 1 3 27.46 54.92 0.258 7.05 12 129.2 45.4
92 3 2 -4 27.55 55.1 0.259 7.0 12 25.8 1.8
93 3 2 4 27.55 55.1 0.259 7.0 12 33.5 3.0
94 3 0 7 27.617 55.235 0.259 6.96 12 41.5 4.6
95 3 1 -6 27.629 55.257 0.259 6.95 12 31.7 2.7
96 3 1 6 27.629 55.257 0.259 6.95 12 51.6 7.1
97 5 0 0 28.232 56.463 0.264 6.62 6 26.3 0.9
98 5 0 1 28.42 56.84 0.266 6.52 12 5.2 0.1
99 1 0 9 28.727 57.455 0.269 6.36 12 61.3 9.2
100 4 1 -4 28.782 57.565 0.269 6.34 12 184.0 82.8
101 4 1 4 28.782 57.565 0.269 6.34 12 111.8 30.5
102 5 0 2 28.979 57.958 0.271 6.24 12 28.2 1.9
103 2 1 -8 29.207 58.414 0.273 6.13 12 45.9 5.0
104 2 1 8 29.207 58.414 0.273 6.13 12 20.8 1.0
105 3 2 -5 29.24 58.48 0.273 6.12 12 13.8 0.4
106 3 2 5 29.24 58.48 0.273 6.12 12 14.8 0.5
107 3 3 0 29.446 58.891 0.275 6.02 6 199.1 46.1
108 4 0 6 29.462 58.923 0.275 6.01 12 10.0 0.2
109 5 0 3 29.897 59.793 0.279 5.82 12 9.7 0.2
110 4 2 0 30.041 60.082 0.28 5.76 12 24.6 1.3
111 3 1 -7 30.046 60.092 0.28 5.75 12 39.7 3.5
112 3 1 7 30.046 60.092 0.28 5.75 12 67.2 10.0
113 3 3 -2 30.174 60.348 0.281 5.7 6 157.4 27.2
114 3 3 2 30.174 60.348 0.281 5.7 6 128.8 18.2
115 4 2 -1 30.222 60.444 0.281 5.68 12 32.1 2.3
116 4 2 1 30.222 60.444 0.281 5.68 12 65.9 9.5
117 3 0 8 30.396 60.793 0.283 5.61 12 139.9 42.3
118 4 1 -5 30.428 60.857 0.283 5.59 12 58.0 7.3
119 4 1 5 30.428 60.857 0.283 5.59 12 133.1 38.2
120 2 0 9 30.518 61.036 0.284 5.56 12 43.8 4.1
121 4 2 -2 30.761 61.521 0.286 5.46 12 31.1 2.0
122 4 2 2 30.761 61.521 0.286 5.46 12 33.5 2.4
123 5 0 4 31.153 62.307 0.289 5.31 12 102.9 21.7
124 3 2 -6 31.226 62.453 0.29 5.28 12 95.0 18.4
125 3 2 6 31.226 62.453 0.29 5.28 12 37.5 2.9
126 0 0 10 31.574 63.148 0.293 5.15 2 42.0 0.6
127 4 2 -3 31.647 63.294 0.293 5.13 12 22.0 1.0
128 4 2 3 31.647 63.294 0.293 5.13 12 45.8 4.2
129 5 1 0 31.786 63.573 0.294 5.08 12 72.1 10.2
130 4 0 7 31.791 63.583 0.294 5.08 12 88.7 15.4
131 5 1 -1 31.962 63.923 0.296 5.02 12 31.9 2.0
132 5 1 1 31.962 63.923 0.296 5.02 12 18.7 0.7
133 2 2 -8 32.131 64.262 0.297 4.96 6 160.7 24.7
134 2 2 8 32.131 64.262 0.297 4.96 6 296.5 84.2
135 1 0 10 32.146 64.292 0.297 4.96 12 41.6 3.3
136 2 1 -9 32.249 64.497 0.298 4.92 12 85.6 13.9
137 2 1 9 32.249 64.497 0.298 4.92 12 53.1 5.4
138 3 3 -4 32.3 64.6 0.299 4.91 6 101.7 9.8
139 3 3 4 32.3 64.6 0.299 4.91 6 5.1 0.0
140 4 1 -6 32.371 64.743 0.299 4.88 12 72.6 9.9
141 4 1 6 32.371 64.743 0.299 4.88 12 96.5 17.5
142 5 1 -2 32.484 64.968 0.3 4.85 12 54.6 5.6
143 5 1 2 32.484 64.968 0.3 4.85 12 73.0 10.0
144 3 1 -8 32.697 65.395 0.302 4.78 12 76.3 10.7
145 3 1 8 32.697 65.395 0.302 4.78 12 54.0 5.4
146 5 0 5 32.728 65.456 0.302 4.77 12 9.1 0.2
147 4 2 -4 32.865 65.73 0.303 4.73 12 66.0 7.9
148 4 2 4 32.865 65.73 0.303 4.73 12 13.3 0.3
149 1 1 -10 33.274 66.548 0.307 4.6 6 24.9 0.5
150 1 1 10 33.274 66.548 0.307 4.6 6 5.4 0.0
151 5 1 -3 33.345 66.69 0.307 4.58 12 74.1 9.7
152 5 1 3 33.345 66.69 0.307 4.58 12 46.3 3.8
153 3 0 9 33.375 66.749 0.308 4.57 12 7.3 0.1
154 3 2 -7 33.485 66.971 0.308 4.54 12 69.2 8.4
155 3 2 7 33.485 66.971 0.308 4.54 12 101.5 18.1
156 2 0 10 33.831 67.661 0.311 4.44 12 21.0 0.8
157 4 0 8 34.368 68.736 0.316 4.3 12 23.2 0.9
158 4 2 -5 34.398 68.796 0.316 4.29 12 30.2 1.5
159 4 2 5 34.398 68.796 0.316 4.29 12 10.8 0.2
160 5 1 -4 34.532 69.064 0.317 4.26 12 7.0 0.1
161 5 1 4 34.532 69.064 0.317 4.26 12 47.4 3.7
162 6 0 0 34.586 69.173 0.317 4.25 6 141.7 16.5
163 4 1 -7 34.591 69.182 0.317 4.25 12 115.5 21.9
164 4 1 7 34.591 69.182 0.317 4.25 12 2.9 0.0
165 5 0 6 34.601 69.202 0.317 4.24 12 27.2 1.2
166 6 0 1 34.754 69.508 0.319 4.2 12 22.6 0.8
167 4 3 0 35.133 70.266 0.322 4.11 12 25.2 1.0
168 6 0 2 35.256 70.511 0.323 4.08 12 10.0 0.2
169 4 3 -1 35.3 70.599 0.323 4.07 12 27.6 1.2
170 4 3 1 35.3 70.599 0.323 4.07 12 8.7 0.1
171 2 1 -10 35.475 70.951 0.324 4.03 12 0.9 0.0
172 2 1 10 35.475 70.951 0.324 4.03 12 26.1 1.1
173 3 1 -9 35.573 71.146 0.325 4.01 12 2.2 0.0
174 3 1 9 35.573 71.146 0.325 4.01 12 53.5 4.4
175 3 3 -6 35.691 71.381 0.326 3.99 6 97.2 7.3
176 3 3 6 35.691 71.381 0.326 3.99 6 9.8 0.1
177 1 0 11 35.71 71.419 0.326 3.98 12 17.0 0.4
178 4 3 -2 35.798 71.596 0.327 3.96 12 36.8 2.1
179 4 3 2 35.798 71.596 0.327 3.96 12 49.4 3.7
180 3 2 -8 36.002 72.004 0.329 3.92 12 77.1 9.0
181 3 2 8 36.002 72.004 0.329 3.92 12 78.2 9.3
182 5 1 -5 36.031 72.062 0.329 3.91 12 39.2 2.3
183 5 1 5 36.031 72.062 0.329 3.91 12 9.0 0.1
184 6 0 3 36.085 72.169 0.329 3.9 12 15.6 0.4
185 5 2 0 36.216 72.431 0.33 3.87 12 126.0 23.8
186 4 2 -6 36.23 72.46 0.33 3.87 12 39.9 2.4
187 4 2 6 36.23 72.46 0.33 3.87 12 11.7 0.2
188 5 2 -1 36.38 72.76 0.332 3.84 12 60.8 5.5
189 5 2 1 36.38 72.76 0.332 3.84 12 50.4 3.8
190 3 0 10 36.554 73.108 0.333 3.81 12 99.7 14.6
191 4 3 -3 36.622 73.244 0.333 3.79 12 42.7 2.7
192 4 3 3 36.622 73.244 0.333 3.79 12 40.1 2.4
193 5 0 7 36.757 73.513 0.335 3.77 12 15.6 0.4
194 5 2 -2 36.872 73.745 0.335 3.74 12 125.6 22.8
195 5 2 2 36.872 73.745 0.335 3.74 12 19.2 0.5
196 4 1 -8 37.074 74.148 0.337 3.71 12 153.7 33.8
197 4 1 8 37.074 74.148 0.337 3.71 12 144.7 30.0
198 4 0 9 37.184 74.369 0.338 3.69 12 1.4 0.0
199 6 0 4 37.233 74.465 0.338 3.68 12 117.1 19.5
200 2 0 11 37.318 74.637 0.339 3.66 12 42.3 2.5
201 5 2 -3 37.687 75.374 0.342 3.6 12 9.4 0.1
202 5 2 3 37.687 75.374 0.342 3.6 12 5.6 0.0
203 4 3 -4 37.764 75.527 0.342 3.58 12 35.8 1.8
204 4 3 4 37.764 75.527 0.342 3.58 12 20.1 0.6
205 5 1 -6 37.83 75.66 0.343 3.57 12 56.7 4.4
206 5 1 6 37.83 75.66 0.343 3.57 12 71.6 7.1
207 2 2 -10 38.149 76.298 0.345 3.52 6 17.6 0.2
208 2 2 10 38.149 76.298 0.345 3.52 6 27.7 0.5
209 6 1 0 38.344 76.688 0.347 3.49 12 46.4 2.9
210 4 2 -7 38.349 76.698 0.347 3.49 12 86.8 10.1
211 4 2 7 38.349 76.698 0.347 3.49 12 19.0 0.5
212 6 1 -1 38.506 77.011 0.348 3.46 12 23.7 0.8
213 6 1 1 38.506 77.011 0.348 3.46 12 91.6 11.2
214 3 1 -10 38.676 77.351 0.349 3.44 12 31.6 1.3
215 3 1 10 38.676 77.351 0.349 3.44 12 23.0 0.7
216 6 0 5 38.69 77.38 0.349 3.44 12 12.5 0.2
217 3 2 -9 38.77 77.541 0.35 3.42 12 62.5 5.2
218 3 2 9 38.77 77.541 0.35 3.42 12 53.2 3.7
219 5 2 -4 38.818 77.636 0.35 3.42 12 112.1 16.6
220 5 2 4 38.818 77.636 0.35 3.42 12 115.2 17.5
221 2 1 -11 38.903 77.805 0.351 3.4 12 39.0 2.0
222 2 1 11 38.903 77.805 0.351 3.4 12 44.3 2.6
223 0 0 12 38.926 77.853 0.351 3.4 2 52.5 0.6
224 6 1 -2 38.988 77.977 0.352 3.39 12 59.2 4.6
225 6 1 2 38.988 77.977 0.352 3.39 12 58.4 4.5
226 5 0 8 39.186 78.373 0.353 3.36 12 41.8 2.3
227 4 3 -5 39.215 78.429 0.353 3.36 12 5.4 0.0
228 4 3 5 39.215 78.429 0.353 3.36 12 86.8 9.8
229 1 0 12 39.45 78.9 0.355 3.33 12 13.2 0.2
230 6 1 -3 39.789 79.578 0.358 3.28 12 9.0 0.1
231 6 1 3 39.789 79.578 0.358 3.28 12 75.9 7.3
232 4 1 -9 39.817 79.634 0.358 3.28 12 1.0 0.0
233 4 1 9 39.817 79.634 0.358 3.28 12 93.7 11.1
234 5 1 -7 39.92 79.841 0.359 3.26 12 0.7 0.0
235 5 1 7 39.92 79.841 0.359 3.26 12 36.6 1.7
236 3 0 11 39.948 79.896 0.359 3.26 12 10.4 0.1
237 3 3 -8 40.23 80.459 0.361 3.23 6 182.7 20.8
238 3 3 8 40.23 80.459 0.361 3.23 6 63.2 2.5
239 4 0 10 40.244 80.487 0.361 3.22 12 14.9 0.3
240 5 2 -5 40.258 80.516 0.361 3.22 12 7.5 0.1
241 5 2 5 40.258 80.516 0.361 3.22 12 25.6 0.8
242 6 0 6 40.45 80.9 0.363 3.2 12 65.4 5.3
243 1 1 -12 40.492 80.983 0.363 3.2 6 56.0 1.9
244 1 1 12 40.492 80.983 0.363 3.2 6 159.5 15.7
245 4 2 -8 40.749 81.498 0.365 3.17 12 32.0 1.3
246 4 2 8 40.749 81.498 0.365 3.17 12 15.4 0.3
247 6 1 -4 40.903 81.807 0.366 3.15 12 5.2 0.0
248 6 1 4 40.903 81.807 0.366 3.15 12 28.0 1.0
249 4 4 0 40.955 81.909 0.366 3.14 6 128.2 10.0
250 4 3 -6 40.969 81.937 0.367 3.14 12 6.5 0.1
251 4 3 6 40.969 81.937 0.367 3.14 12 6.0 0.0
252 2 0 12 41.01 82.02 0.367 3.14 12 7.4 0.1
253 5 3 0 41.472 82.944 0.37 3.09 12 16.0 0.3
254 7 0 0 41.472 82.944 0.37 3.09 6 16.9 0.2
255 4 4 -2 41.588 83.177 0.371 3.08 6 0.2 0.0
256 4 4 2 41.588 83.177 0.371 3.08 6 196.7 23.0
257 5 3 -1 41.63 83.261 0.371 3.07 12 20.8 0.5
258 5 3 1 41.63 83.261 0.371 3.07 12 43.0 2.2
259 7 0 1 41.63 83.261 0.371 3.07 12 73.1 6.3
260 3 2 -10 41.797 83.595 0.373 3.06 12 50.3 3.0
261 3 2 10 41.797 83.595 0.373 3.06 12 36.5 1.6
262 5 0 9 41.89 83.781 0.373 3.05 12 38.9 1.8
263 5 2 -6 42.002 84.004 0.374 3.04 12 24.5 0.7
264 5 2 6 42.002 84.004 0.374 3.04 12 69.7 5.7
265 3 1 -11 42.02 84.041 0.374 3.04 12 44.9 2.4
266 3 1 11 42.02 84.041 0.374 3.04 12 69.3 5.6
267 5 3 -2 42.104 84.209 0.375 3.03 12 14.8 0.3
268 5 3 2 42.104 84.209 0.375 3.03 12 11.6 0.2
269 7 0 2 42.104 84.209 0.375 3.03 12 6.6 0.1
270 5 1 -8 42.299 84.598 0.376 3.01 12 37.0 1.6
271 5 1 8 42.299 84.598 0.376 3.01 12 19.9 0.5
272 6 1 -5 42.327 84.654 0.376 3.01 12 93.9 10.2
273 6 1 5 42.327 84.654 0.376 3.01 12 5.5 0.0
274 6 0 7 42.508 85.016 0.378 2.99 12 0.9 0.0
275 2 1 -12 42.559 85.117 0.378 2.99 12 87.4 8.8
276 2 1 12 42.559 85.117 0.378 2.99 12 100.2 11.6
277 4 1 -10 42.828 85.655 0.38 2.97 12 120.6 16.7
278 4 1 10 42.828 85.655 0.38 2.97 12 22.6 0.6
279 5 3 -3 42.893 85.786 0.38 2.96 12 96.3 10.6
280 5 3 3 42.893 85.786 0.38 2.96 12 41.6 2.0
281 7 0 3 42.893 85.786 0.38 2.96 12 9.9 0.1
282 6 2 0 43.018 86.036 0.381 2.95 12 12.6 0.2
283 4 3 -7 43.022 86.045 0.381 2.95 12 18.6 0.4
284 4 3 7 43.022 86.045 0.381 2.95 12 73.2 6.1
285 6 2 -1 43.175 86.351 0.382 2.94 12 14.0 0.2
286 6 2 1 43.175 86.351 0.382 2.94 12 97.2 10.7
287 1 0 13 43.411 86.821 0.384 2.92 12 10.6 0.1
288 4 2 -9 43.434 86.868 0.384 2.92 12 11.4 0.1
289 4 2 9 43.434 86.868 0.384 2.92 12 72.4 5.9
290 4 4 -4 43.481 86.961 0.385 2.92 6 112.8 7.2
291 4 4 4 43.481 86.961 0.385 2.92 6 210.7 25.0
292 4 0 11 43.564 87.127 0.385 2.91 12 48.3 2.6
293 3 0 12 43.587 87.173 0.385 2.91 12 150.2 25.4
294 6 2 -2 43.647 87.295 0.386 2.91 12 11.6 0.2
295 6 2 2 43.647 87.295 0.386 2.91 12 35.6 1.4
296 5 3 -4 43.994 87.988 0.388 2.88 12 13.5 0.2
297 5 3 4 43.994 87.988 0.388 2.88 12 37.6 1.6
298 7 0 4 43.994 87.988 0.388 2.88 12 55.0 3.4
299 5 2 -7 44.049 88.099 0.389 2.88 12 16.4 0.3
300 5 2 7 44.049 88.099 0.389 2.88 12 40.0 1.8
301 6 1 -6 44.059 88.117 0.389 2.88 12 29.3 1.0
302 6 1 6 44.059 88.117 0.389 2.88 12 27.9 0.9
303 6 2 -3 44.433 88.866 0.391 2.86 12 1.1 0.0
304 6 2 3 44.433 88.866 0.391 2.86 12 69.3 5.3
305 6 0 8 44.867 89.735 0.394 2.84 12 46.9 2.4
306 5 0 10 44.881 89.762 0.394 2.83 12 11.5 0.1
307 2 0 13 44.95 89.9 0.395 2.83 12 29.4 0.9
308 5 1 -9 44.973 89.947 0.395 2.83 12 28.3 0.9
309 5 1 9 44.973 89.947 0.395 2.83 12 25.7 0.7
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 5.429 10.857 9.4544 442.4 47.0 47.0 5.6
2 0 0 2 6.011 12.022 8.54145 199.3 21.2 21.2 5.6
3 1 0 1 6.208 12.415 8.27204 941.4 100.0 100.0 5.6
4 1 0 2 8.113 16.226 6.33797 70.2 7.5 7.4 5.6
5 1 1 0 9.431 18.863 5.4585 312.0 33.1 33.0 5.6
6 1 0 3 10.566 21.132 4.87788 11.0 1.2 1.2 5.6
7 2 0 0 10.907 21.814 4.7272 161.2 17.1 17.0 5.6
8 1 1 2 11.214 22.427 4.5995 323.6 34.4 34.2 5.6
9 2 0 1 11.322 22.644 4.55598 66.5 7.1 7.0 5.6
10 0 0 4 12.09 24.179 4.27072 27.2 2.9 2.9 5.6
11 1 0 4 13.286 26.573 3.89206 29.3 3.1 3.1 5.6
12 2 0 3 14.236 28.472 3.6372 291.1 30.9 30.6 5.6
13 2 1 0 14.496 28.992 3.57343 36.4 3.9 3.8 5.6
14 2 1 1 14.817 29.633 3.49772 163.1 17.3 17.1 5.6
15 1 1 4 15.422 30.844 3.36356 480.2 51.0 50.4 5.6
16 2 1 2 15.744 31.487 3.29656 24.9 2.6 2.6 5.6
17 1 0 5 16.163 32.326 3.21321 28.8 3.1 3.0 5.6
18 2 0 4 16.395 32.79 3.16898 9.9 1.1 1.0 5.6
19 3 0 1 16.775 33.55 3.09917 119.5 12.7 12.5 5.7
20 2 1 3 17.188 34.377 3.02679 194.2 20.6 20.3 5.7
21 3 0 2 17.609 35.219 2.95664 18.5 2.0 1.9 5.7
22 0 0 6 18.31 36.62 2.84715 9.6 1.0 1.0 5.7
23 2 0 5 18.846 37.691 2.76906 126.3 13.4 13.2 5.7
24 3 0 3 18.929 37.857 2.75735 280.0 29.7 29.2 5.7
25 2 1 4 19.049 38.098 2.7406 123.6 13.1 12.9 5.7
26 3 0 4 20.655 41.309 2.5358 131.4 14.0 13.6 5.7
27 1 1 6 20.752 41.505 2.52438 39.9 4.2 4.1 5.7
28 3 1 2 20.905 41.811 2.50671 20.1 2.1 2.1 5.7
29 2 1 5 21.236 42.472 2.46947 11.2 1.2 1.2 5.7
30 3 1 3 22.058 44.116 2.38178 51.0 5.4 5.3 5.7
31 4 0 0 22.237 44.473 2.3636 20.3 2.2 2.1 5.7
32 3 0 5 22.714 45.428 2.31649 21.9 2.3 2.3 5.7
33 2 2 4 22.888 45.777 2.29975 90.3 9.6 9.3 5.7
34 3 1 4 23.596 47.191 2.23459 12.5 1.3 1.3 5.7
35 3 2 0 24.355 48.71 2.16899 15.5 1.6 1.6 5.7
36 3 2 1 24.563 49.126 2.15171 15.3 1.6 1.6 5.7
37 3 1 5 25.467 50.935 2.08015 34.9 3.7 3.6 5.8
38 4 1 0 25.693 51.386 2.06312 28.4 3.0 2.9 5.8
39 4 1 1 25.893 51.787 2.04824 11.8 1.3 1.2 5.8
40 2 1 7 26.349 52.698 2.01529 13.9 1.5 1.4 5.8
41 1 1 8 26.73 53.461 1.98861 11.2 1.2 1.2 5.8
42 2 2 6 27.0 54.0 1.97023 57.3 6.1 5.9 5.8
43 2 0 8 27.363 54.727 1.94603 19.8 2.1 2.0 5.8
44 4 1 3 27.46 54.92 1.93973 45.4 4.8 4.6 5.8
45 3 1 6 27.629 55.257 1.9288 14.5 1.5 1.5 5.8
46 4 1 4 28.782 57.565 1.85771 113.4 12.0 11.5 5.8
47 3 3 0 29.446 58.891 1.8195 46.3 4.9 4.7 5.8
48 3 1 7 30.046 60.092 1.78644 14.9 1.6 1.5 5.8
49 3 3 2 30.174 60.348 1.77957 45.5 4.8 4.6 5.8
50 4 2 1 30.222 60.444 1.77702 11.8 1.3 1.2 5.8
51 3 0 8 30.396 60.793 1.76778 42.3 4.5 4.3 5.8
52 4 1 5 30.428 60.857 1.7661 45.5 4.8 4.6 5.8
53 5 0 4 31.153 62.307 1.72899 21.7 2.3 2.2 5.8
54 3 2 6 31.226 62.453 1.72536 21.3 2.3 2.1 5.8
55 4 0 7 31.791 63.583 1.69782 25.6 2.7 2.6 5.9
56 2 2 8 32.131 64.262 1.68178 112.2 11.9 11.3 5.9
57 2 1 9 32.249 64.497 1.6763 19.3 2.0 1.9 5.9
58 3 3 4 32.3 64.6 1.67391 9.8 1.0 1.0 5.9
59 4 1 6 32.371 64.743 1.67062 27.5 2.9 2.8 5.9
60 5 1 2 32.484 64.968 1.66547 15.5 1.7 1.6 5.9
61 3 1 8 32.697 65.395 1.65579 16.1 1.7 1.6 5.9
62 5 1 3 33.345 66.69 1.62725 13.5 1.4 1.4 5.9
63 3 2 7 33.485 66.971 1.62121 26.5 2.8 2.7 5.9
64 4 1 7 34.591 69.182 1.57554 39.5 4.2 4.0 5.9
65 3 2 8 36.002 72.004 1.52168 20.7 2.2 2.1 5.9
66 5 2 0 36.216 72.431 1.51392 26.3 2.8 2.6 5.9
67 3 0 10 36.554 73.108 1.50184 14.6 1.6 1.4 6.0
68 5 2 2 36.872 73.745 1.49068 23.3 2.5 2.3 6.0
69 4 1 8 37.074 74.148 1.48373 63.7 6.8 6.3 6.0
70 6 0 4 37.233 74.465 1.47832 19.5 2.1 1.9 6.0
71 5 1 6 37.83 75.66 1.45838 11.5 1.2 1.1 6.0
72 4 2 7 38.349 76.698 1.44164 13.5 1.4 1.3 6.0
73 6 1 1 38.506 77.011 1.43667 11.2 1.2 1.1 6.0
74 5 2 4 38.818 77.636 1.42691 34.1 3.6 3.4 6.0
75 4 3 5 39.215 78.429 1.41477 12.1 1.3 1.2 6.0
76 4 1 9 39.817 79.634 1.39686 18.4 2.0 1.8 6.0
77 3 3 8 40.23 80.459 1.38493 24.4 2.6 2.4 6.0
78 1 1 12 40.492 80.983 1.3775 17.6 1.9 1.7 6.1
79 4 4 0 40.955 81.909 1.36462 10.1 1.1 1.0 6.1
80 4 4 2 41.588 83.177 1.34754 23.0 2.4 2.2 6.1
81 5 2 6 42.002 84.004 1.3367 13.7 1.5 1.3 6.1
82 6 1 5 42.327 84.654 1.32835 12.3 1.3 1.2 6.1
83 2 1 12 42.559 85.117 1.32249 20.4 2.2 2.0 6.1
84 4 1 10 42.828 85.655 1.31578 17.2 1.8 1.7 6.1
85 5 3 3 42.893 85.786 1.31417 12.7 1.3 1.2 6.1
86 6 2 1 43.175 86.351 1.30724 10.7 1.1 1.0 6.1
87 4 4 4 43.481 86.961 1.29988 32.2 3.4 3.1 6.1
88 3 0 12 43.587 87.173 1.29735 28.0 3.0 2.7 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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