P LATTICE,NONEQUIV.ATOMS 5 51 Pmma MODE OF CALC=RELA unit=bohr 13.276460 6.736307 18.818838 90.000000 90.000000 90.000000 ATOM -1: X=0.00787000 Y=0.50000000 Z=0.19895000 MULT= 4 ISPLIT= 8 -1: X=0.99213000 Y=0.50000000 Z=0.80105000 -1: X=0.50787000 Y=0.50000000 Z=0.80105000 -1: X=0.49213000 Y=0.50000000 Z=0.19895000 Y NPT= 781 R0=.000010000 RMT= 2.43 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=0.25000000 Y=0.00000000 Z=0.45824000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.00000000 Z=0.54176000 Y NPT= 781 R0=.000010000 RMT= 2.43 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.00000000 Z=0.00680000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.00000000 Z=0.99320000 Al NPT= 781 R0=.000100000 RMT= 1.99 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00890000 Y=0.50000000 Z=0.56550000 MULT= 4 ISPLIT= 8 -4: X=0.99110000 Y=0.50000000 Z=0.43450000 -4: X=0.50890000 Y=0.50000000 Z=0.43450000 -4: X=0.49110000 Y=0.50000000 Z=0.56550000 C NPT= 781 R0=.000100000 RMT= 1.23 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.25000000 Y=0.00000000 Z=0.20930000 MULT= 2 ISPLIT= 8 -5: X=0.75000000 Y=0.00000000 Z=0.79070000 C NPT= 781 R0=.000100000 RMT= 1.23 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000