Point_groups.dat

This file includes three fields: the order number, the Hermann-Mauguin point group symbol and the Schonflies symbol. Symbols in parenthes gives the direction of the principal rotation axis. The file is used to export molecular structures to the CRYSTAL03 program and the format is taken from the CRYSTAL03  manual.

1 1 C1
2 -1 Ci
3 2(x) C2(x)
4 2(y) C2(y)
5 2(z) C2(z)
6 m(x) Cs(x)
7 m(y) Cs(y)
8 m(z) Cs(z)
9 2/m(x) C2h(x)
10 2/m(y) C2h(y)
11 2/m(z) C2h(z)
12 222 D2
13 2mm C2v(x)
14 m2m C2v(y)
15 mm2 C2v(z)
16 mmm D2h
17 4 C4
18 -4 S4
19 4/m C4h
20 422 D4
21 4mm C4v
22 -42m D2d (sv x+y x-y)
23 -4m2 D2d (sv x y)
24 4/mmm D4h
25 3 C3
26 -3 C3i
27 321 D3 (C2(y))
28 312 D3 (C2(x))
29 3m1 C3v (sv(x))
30 31m C3v (sv(y))
31 -3m1 D3d (sd(x))
32 -31m D3d (sd(y))
33 6 C6
34 -6 C3h
35 6/m C6h
36 622 D6
37 6mm C6v
38 -6m2 D3h (C2(x))
39 -62m D3h (C2(y))
40 6/mmm D6h
41 23 T
42 m-3 Th
43 432 O
44 -43m Td
45 m-3m Oh

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