案例 单斜晶系的a和c轴的变换

原理（右手定则）：

变换矩阵为：

[0 0 1 0 -1 0 1 0 0]

在olex2中输入

sgs 0 0 1 0 -1 0 1 0 0 space group *.hkl

*.hkl is an option

help sgs for more information.

for example,

sgs 0 0 1 0 -1 0 1 0 0 I2 test.hkl

refine the structure with new hkl file.

sgs 0 0 1 0 -1 0 1 0 0 I2

refine the structure with original hkl file

Warning: A transformation matrix with negative determinant flips the handedness of your crystal description, leading to the wrong determination of the absolute configuration of the crystal.

for example, transformation matrix with negative determinant -1 is [1 0 0 0 0 1 0 1 0].

reference: sgs | OlexSys

https://www.olexsys.org/olex2/docs/reference/commands/sgs/