N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0000 | 0.0000 | 0.0000 | 0.1000 | Ca |
2 | 0.6993 | 0.3050 | 0.8019 | 0.1100 | Ca |
3 | 0.7648 | 0.8770 | 0.3976 | 0.1100 | Ca |
4 | 0.1967 | 0.8075 | 0.7980 | 0.1000 | Ca |
5 | 0.5658 | 0.0705 | 0.1942 | 0.0900 | Ca |
6 | 0.0641 | 0.5644 | 0.1807 | 0.1100 | Ca |
7 | 0.2679 | 0.3822 | 0.3988 | 0.1200 | Ca |
8 | 0.5001 | 0.4987 | 0.9941 | 0.1100 | Ca |
9 | 0.5350 | 0.8586 | 0.7293 | 0.1800 | Ca |
10 | 0.0048 | 0.7343 | 0.4952 | 0.1000 | B |
11 | 0.9152 | 0.8006 | 0.1347 | 0.0900 | B |
12 | 0.2860 | 0.0339 | 0.0667 | 0.0900 | B |
13 | 0.5141 | 0.7989 | 0.1497 | 0.0700 | B |
14 | 0.7864 | 0.5297 | 0.0606 | 0.0800 | B |
15 | 0.3571 | 0.5832 | 0.6933 | 0.1000 | B |
16 | 0.2613 | 0.6437 | 0.0342 | 0.0800 | B |
17 | 0.8506 | 0.0764 | 0.6984 | 0.1100 | B |
18 | 0.5026 | 0.2331 | 0.4974 | 0.1400 | B |
19 | 0.7683 | 0.1483 | 0.0546 | 0.0900 | B |
20 | 0.0154 | 0.2947 | 0.1535 | 0.1500 | B |
21 | 0.4141 | 0.2996 | 0.1322 | 0.1100 | B |
22 | 0.4174 | 0.9043 | 0.9719 | 0.1100 | B |
23 | 0.9042 | 0.2068 | 0.9322 | 0.1100 | B |
24 | 0.0802 | 0.7379 | 0.0132 | 0.0600 | B |
25 | 0.3634 | 0.1774 | 0.2743 | 0.1100 | B |
26 | 0.8665 | 0.6733 | 0.2718 | 0.1200 | B |
27 | 0.6805 | 0.1324 | 0.5343 | 0.1400 | B |
28 | 0.8234 | 0.9799 | 0.1643 | 0.1100 | B |
29 | 0.3177 | 0.4768 | 0.1459 | 0.1100 | B |
30 | 0.9207 | 0.3997 | 0.9744 | 0.0900 | B |
31 | 0.4043 | 0.7087 | 0.9286 | 0.0900 | B |
32 | 0.5859 | 0.2403 | 0.0278 | 0.1700 | B |
33 | 0.4526 | 0.4052 | 0.6680 | 0.1400 | B |
34 | 0.1905 | 0.6433 | 0.5156 | 0.1000 | B |
35 | 0.9403 | 0.8947 | 0.6733 | 0.0700 | B |
36 | 0.9724 | 0.6688 | 0.3661 | 0.1100 | O |
37 | 0.9372 | 0.8130 | 0.5430 | 0.1100 | O |
38 | 0.1082 | 0.7206 | 0.5661 | 0.1400 | O |
39 | 0.9923 | 0.7301 | 0.0886 | 0.1300 | O |
40 | 0.8964 | 0.8968 | 0.0993 | 0.1200 | O |
41 | 0.8519 | 0.7717 | 0.2174 | 0.1300 | O |
42 | 0.3668 | 0.0842 | 0.1601 | 0.1400 | O |
43 | 0.4959 | 0.2323 | 0.0971 | 0.1300 | O |
44 | 0.3066 | 0.9416 | 0.9764 | 0.1400 | O |
45 | 0.4887 | 0.7066 | 0.0574 | 0.1300 | O |
46 | 0.3512 | 0.2744 | 0.2190 | 0.1100 | O |
47 | 0.4809 | 0.8948 | 0.1174 | 0.1000 | O |
48 | 0.8061 | 0.4405 | 0.9710 | 0.1100 | O |
49 | 0.8683 | 0.5824 | 0.1562 | 0.1100 | O |
50 | 0.4121 | 0.8049 | 0.8712 | 0.0800 | O |
51 | 0.2749 | 0.6496 | 0.6442 | 0.1300 | O |
52 | 0.3803 | 0.4882 | 0.6107 | 0.1000 | O |
53 | 0.4229 | 0.6133 | 0.8244 | 0.0900 | O |
54 | 0.2984 | 0.7109 | 0.9629 | 0.1000 | O |
55 | 0.3262 | 0.5593 | 0.0662 | 0.1300 | O |
56 | 0.1623 | 0.6618 | 0.0656 | 0.1000 | O |
57 | 0.9179 | 0.1077 | 0.8315 | 0.1100 | O |
58 | 0.8677 | 0.9791 | 0.6182 | 0.1100 | O |
59 | 0.7666 | 0.1402 | 0.6551 | 0.1300 | O |
60 | 0.5994 | 0.2087 | 0.5797 | 0.1000 | O |
61 | 0.4685 | 0.1679 | 0.3691 | 0.1100 | O |
62 | 0.8322 | 0.0659 | 0.0893 | 0.1100 | O |
63 | 0.7986 | 0.2107 | 0.9744 | 0.1200 | O |
64 | 0.6679 | 0.1683 | 0.0902 | 0.1300 | O |
65 | 0.4411 | 0.3190 | 0.5408 | 0.1400 | O |
66 | 0.9918 | 0.2011 | 0.0608 | 0.1000 | O |
67 | 0.9130 | 0.2966 | 0.8741 | 0.0900 | O |
68 | 0.9728 | 0.3884 | 0.1240 | 0.1400 | O |
69 | 0.3931 | 0.3931 | 0.0909 | 0.1000 | O |
70 | 0.1789 | 0.0684 | 0.0502 | 0.2300 | OH |
71 | 0.5811 | 0.7988 | 0.2826 | 0.1800 | OH |
72 | 0.4738 | 0.9804 | 0.9255 | 0.1500 | OH |
73 | 0.6818 | 0.5692 | 0.0550 | 0.1900 | OH |
74 | 0.0884 | 0.2956 | 0.2800 | 0.1900 | OH |
75 | 0.0487 | 0.7129 | 0.8545 | 0.1500 | OH |
76 | 0.1175 | 0.8455 | 0.0338 | 0.1200 | OH |
77 | 0.2751 | 0.1812 | 0.3496 | 0.1300 | OH |
78 | 0.7747 | 0.6794 | 0.3414 | 0.1600 | OH |
79 | 0.7143 | 0.1635 | 0.4023 | 0.1600 | OH |
80 | 0.6439 | 0.0258 | 0.4606 | 0.1500 | OH |
81 | 0.7128 | 0.9458 | 0.1463 | 0.1200 | OH |
82 | 0.8641 | 0.0082 | 0.3189 | 0.1600 | OH |
83 | 0.3584 | 0.5126 | 0.3018 | 0.1900 | OH |
84 | 0.2079 | 0.4428 | 0.1318 | 0.1800 | OH |
85 | 0.9837 | 0.4758 | 0.9405 | 0.1400 | OH |
86 | 0.5631 | 0.2010 | 0.8721 | 0.1600 | OH |
87 | 0.6200 | 0.3492 | 0.0507 | 0.1600 | OH |
88 | 0.4171 | 0.3774 | 0.7902 | 0.1500 | OH |
89 | 0.5613 | 0.4350 | 0.7344 | 0.1300 | OH |
90 | 0.1492 | 0.5356 | 0.4515 | 0.1400 | OH |
91 | 0.2247 | 0.6680 | 0.3911 | 0.3000 | OH |
92 | 0.8919 | 0.8640 | 0.7823 | 0.1500 | OH |
93 | 0.0481 | 0.9317 | 0.7473 | 0.1600 | OH |
94 | 0.2625 | 0.8958 | 0.3347 | 0.3600 | (Cl) |
95 | 0.6698 | 0.5720 | 0.5622 | 0.3300 | (Cl) |
96 | 0.9830 | 0.4870 | 0.6205 | 0.3800 | (Cl) |
97 | 0.3180 | 0.1373 | 0.7214 | 0.4500 | (Cl) |
98 | 0.6974 | 0.8161 | 0.6108 | 0.2000 | H2O |
99 | 0.1951 | 0.3378 | 0.5948 | 0.3400 | H2O |
100 | 0.0640 | 0.0569 | 0.2731 | 0.3000 | H2O |
101 | 0.2580 | 0.9088 | 0.6525 | 0.4700 | H2O |
102 | 0.7743 | 0.3614 | 0.6187 | 0.2700 | H2O |
103 | 0.6508 | 0.7708 | 0.9021 | 0.2600 | H2O |
104 | 0.4626 | 0.7240 | 0.5410 | 0.3400 | H2O |
105 | 0.6507 | 0.0049 | 0.7977 | 0.3100 | H2O |
106 | 0.4667 | 0.9714 | 0.5591 | 0.3000 | H2O |
107 | 0.5476 | 0.5654 | 0.2570 | 0.2400 | H2O |
108 | 0.8207 | 0.6516 | 0.8498 | 0.3200 | H2O |
109 | 0.7978 | 0.4026 | 0.2941 | 0.5400 | H2O |
110 | 0.1485 | 0.2867 | 0.8894 | 0.6300 | H2O |
111 | 0.1756 | 0.0984 | 0.9947 | 0.3000 | H |
112 | -0.4104 | 0.7422 | 0.3025 | 0.3000 | H |
113 | 0.1238 | 0.8616 | 0.1142 | 0.3000 | H |
114 | -0.2226 | 0.6534 | 0.4010 | 0.3000 | H |
115 | -0.2526 | 0.2086 | 0.4257 | 0.3000 | H |
116 | -0.3991 | 0.9996 | 0.5130 | 0.3000 | H |
117 | 0.6946 | 0.9133 | 0.0691 | 0.3000 | H |
118 | -0.1561 | 0.0720 | 0.3616 | 0.3000 | H |
119 | 0.3413 | 0.5801 | 0.3502 | 0.3000 | H |
120 | 0.1852 | 0.3944 | 0.0531 | 0.3000 | H |
121 | -0.0159 | 0.4716 | 0.8509 | 0.3000 | H |
122 | -0.4986 | 0.2285 | 0.8229 | 0.3000 | H |
123 | 0.3608 | 0.3638 | 0.7703 | 0.3000 | H |
124 | -0.4198 | 0.4831 | 0.6951 | 0.3000 | H |
125 | 0.1261 | 0.5147 | 0.5121 | 0.3000 | H |
126 | 0.2721 | 0.6970 | 0.4234 | 0.3000 | H |
127 | 0.0740 | 0.9660 | 0.7111 | 0.3000 | H |
128 | 0.6928 | 0.7351 | 0.5906 | 0.3000 | H |
129 | -0.2591 | 0.8167 | 0.6590 | 0.3000 | H |
130 | 0.1576 | 0.3375 | 0.6514 | 0.3000 | H |
131 | 0.0255 | 0.0590 | 0.2779 | 0.3000 | H |
132 | -0.1699 | 0.3874 | 0.6123 | 0.3000 | H |
133 | -0.2461 | 0.4080 | 0.5482 | 0.3000 | H |
134 | 0.4957 | 0.6571 | 0.5355 | 0.3000 | H |
135 | 0.4330 | 0.9688 | 0.5004 | 0.3000 | H |
136 | 0.5923 | 0.5645 | 0.3039 | 0.3000 | H |
137 | -0.0277 | 0.0459 | 0.3289 | 0.3000 | H |
138 | 0.0938 | 0.2854 | 0.8609 | 0.3000 | H |