SYMM -1.0 0.0 0.0 0.50 0.0 1.0 0.0 0.50 0.0 0.0 -1.0 0.00The identity operator is defined internally and should not be given. QS does not understand fractions, so translational parts like 1/6 must be converted to floats with a sufficient number of decimal digits after the period (0.33 will be converted by QS to 0.3300 which for most problems is a bad approximation to 1/3. You are better off giving something like 0.33333333).