P LATTICE,NONEQUIV.ATOMS 2 136 P42/mnm MODE OF CALC=RELA unit=bohr 8.277000 8.277000 4.799904 90.000000 90.000000 90.000000 ATOM -1: X=0.17380000 Y=0.17380000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.82620000 Y=0.82620000 Z=0.00000000 -1: X=0.32620000 Y=0.67380000 Z=0.50000000 -1: X=0.67380000 Y=0.32620000 Z=0.50000000 B NPT= 781 R0=.000100000 RMT= 1.37 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.18800000 Y=0.81200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.81200000 Y=0.18800000 Z=0.00000000 -2: X=0.68800000 Y=0.68800000 Z=0.50000000 -2: X=0.31200000 Y=0.31200000 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 1.51 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 1.0000000 0.0000000 0.0000000