P LATTICE,NONEQUIV.ATOMS 4 55 Pbam MODE OF CALC=RELA unit=bohr 10.825674 18.448073 6.605727 90.000000 90.000000 90.000000 ATOM -1: X=0.05640000 Y=0.31820000 Z=0.50000000 MULT= 4 ISPLIT=15 -1: X=0.94360000 Y=0.68180000 Z=0.50000000 -1: X=0.44360000 Y=0.81820000 Z=0.50000000 -1: X=0.55640000 Y=0.18180000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.00000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.35720000 Y=0.32400000 Z=0.00000000 MULT= 4 ISPLIT=15 -3: X=0.64280000 Y=0.67600000 Z=0.00000000 -3: X=0.14280000 Y=0.82400000 Z=0.00000000 -3: X=0.85720000 Y=0.17600000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.21110000 Y=0.05470000 Z=0.50000000 MULT= 4 ISPLIT=15 -4: X=0.78890000 Y=0.94530000 Z=0.50000000 -4: X=0.28890000 Y=0.55470000 Z=0.50000000 -4: X=0.71110000 Y=0.44530000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000