P LATTICE,NONEQUIV.ATOMS 2 136 P42/mnm MODE OF CALC=RELA unit=bohr 8.756424 8.756424 5.842844 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Zn NPT= 781 R0=.000050000 RMT= 1.96 Z: 30.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.30300000 Y=0.30300000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.69700000 Y=0.69700000 Z=0.00000000 -2: X=0.19700000 Y=0.80300000 Z=0.50000000 -2: X=0.80300000 Y=0.19700000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000