P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 10.787691 14.915797 10.254977 90.000000 90.000000 90.000000 ATOM -1: X=0.06180000 Y=0.25000000 Z=0.48180000 MULT= 4 ISPLIT= 8 -1: X=0.93820000 Y=0.75000000 Z=0.51820000 -1: X=0.56180000 Y=0.25000000 Z=0.01820000 -1: X=0.43820000 Y=0.75000000 Z=0.98180000 Y NPT= 781 R0=.000010000 RMT= 2.20 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.05 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.44200000 Y=0.25000000 Z=0.62780000 MULT= 4 ISPLIT= 8 -3: X=0.55800000 Y=0.75000000 Z=0.37220000 -3: X=0.94200000 Y=0.25000000 Z=0.87220000 -3: X=0.05800000 Y=0.75000000 Z=0.12780000 O NPT= 781 R0=.000100000 RMT= 1.85 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.30710000 Y=0.06690000 Z=0.19000000 MULT= 8 ISPLIT= 8 -4: X=0.69290000 Y=0.93310000 Z=0.81000000 -4: X=0.80710000 Y=0.06690000 Z=0.31000000 -4: X=0.19290000 Y=0.93310000 Z=0.69000000 -4: X=0.19290000 Y=0.56690000 Z=0.69000000 -4: X=0.80710000 Y=0.43310000 Z=0.31000000 -4: X=0.69290000 Y=0.56690000 Z=0.81000000 -4: X=0.30710000 Y=0.43310000 Z=0.19000000 O NPT= 781 R0=.000100000 RMT= 1.85 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000