P LATTICE,NONEQUIV.ATOMS 1 136 P42/mnm MODE OF CALC=RELA unit=bohr 7.477646 7.477646 9.654611 90.000000 90.000000 90.000000 ATOM -1: X=0.09500000 Y=0.09500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.90500000 Y=0.90500000 Z=0.00000000 -1: X=0.40500000 Y=0.59500000 Z=0.50000000 -1: X=0.59500000 Y=0.40500000 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 1.00 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000