P LATTICE,NONEQUIV.ATOMS 3 113 P-421m MODE OF CALC=RELA unit=bohr 13.965076 13.965076 7.332137 90.000000 90.000000 90.000000 ATOM -1: X=0.24310000 Y=0.74310000 Z=0.06980000 MULT= 4 ISPLIT= 8 -1: X=0.74310000 Y=0.75690000 Z=0.93020000 -1: X=0.75690000 Y=0.25690000 Z=0.06980000 -1: X=0.25690000 Y=0.24310000 Z=0.93020000 W NPT= 781 R0=.000005000 RMT= 1.71 Z: 74.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.23670000 Y=0.73670000 Z=0.50700000 MULT= 4 ISPLIT= 8 -2: X=0.73670000 Y=0.76330000 Z=0.49300000 -2: X=0.76330000 Y=0.26330000 Z=0.50700000 -2: X=0.26330000 Y=0.23670000 Z=0.49300000 O NPT= 781 R0=.000100000 RMT= 1.47 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00210000 Y=0.20850000 Z=0.02410000 MULT= 8 ISPLIT= 8 -3: X=0.20850000 Y=0.99790000 Z=0.97590000 -3: X=0.50210000 Y=0.29150000 Z=0.97590000 -3: X=0.99790000 Y=0.79150000 Z=0.02410000 -3: X=0.29150000 Y=0.49790000 Z=0.02410000 -3: X=0.79150000 Y=0.00210000 Z=0.97590000 -3: X=0.49790000 Y=0.70850000 Z=0.97590000 -3: X=0.70850000 Y=0.50210000 Z=0.02410000 O NPT= 781 R0=.000100000 RMT= 1.47 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000