P LATTICE,NONEQUIV.ATOMS 2 136 P42/mnm MODE OF CALC=RELA unit=bohr 9.184069 9.184069 5.234541 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 W NPT= 781 R0=.000005000 RMT= 1.95 Z: 74.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.30500000 Y=0.30500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.69500000 Y=0.69500000 Z=0.00000000 -2: X=0.19500000 Y=0.80500000 Z=0.50000000 -2: X=0.80500000 Y=0.19500000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000