P LATTICE,NONEQUIV.ATOMS 5 51 Pmma MODE OF CALC=RELA unit=bohr 59.923216 15.665830 12.717857 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.22000000 Z=0.50000000 MULT= 4 ISPLIT=15 -1: X=0.00000000 Y=0.78000000 Z=0.50000000 -1: X=0.50000000 Y=0.22000000 Z=0.50000000 -1: X=0.50000000 Y=0.78000000 Z=0.50000000 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 -2: X=0.25000000 Y=0.26500000 Z=0.54700000 MULT= 4 ISPLIT=15 -2: X=0.75000000 Y=0.73500000 Z=0.45300000 -2: X=0.75000000 Y=0.26500000 Z=0.45300000 -2: X=0.25000000 Y=0.73500000 Z=0.54700000 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=0.05910000 Y=0.25900000 Z=0.03900000 MULT= 8 ISPLIT=15 -3: X=0.94090000 Y=0.74100000 Z=0.96100000 -3: X=0.55910000 Y=0.25900000 Z=0.96100000 -3: X=0.44090000 Y=0.74100000 Z=0.03900000 -3: X=0.44090000 Y=0.25900000 Z=0.03900000 -3: X=0.55910000 Y=0.74100000 Z=0.96100000 -3: X=0.94090000 Y=0.25900000 Z=0.96100000 -3: X=0.05910000 Y=0.74100000 Z=0.03900000 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 -4: X=0.12950000 Y=0.24400000 Z=0.48800000 MULT= 8 ISPLIT=15 -4: X=0.87050000 Y=0.75600000 Z=0.51200000 -4: X=0.62950000 Y=0.24400000 Z=0.51200000 -4: X=0.37050000 Y=0.75600000 Z=0.48800000 -4: X=0.37050000 Y=0.24400000 Z=0.48800000 -4: X=0.62950000 Y=0.75600000 Z=0.51200000 -4: X=0.87050000 Y=0.24400000 Z=0.51200000 -4: X=0.12950000 Y=0.75600000 Z=0.48800000 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 -5: X=0.18410000 Y=0.23800000 Z=0.00500000 MULT= 8 ISPLIT=15 -5: X=0.81590000 Y=0.76200000 Z=0.99500000 -5: X=0.68410000 Y=0.23800000 Z=0.99500000 -5: X=0.31590000 Y=0.76200000 Z=0.00500000 -5: X=0.31590000 Y=0.23800000 Z=0.00500000 -5: X=0.68410000 Y=0.76200000 Z=0.99500000 -5: X=0.81590000 Y=0.23800000 Z=0.99500000 -5: X=0.18410000 Y=0.76200000 Z=0.00500000 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