P LATTICE,NONEQUIV.ATOMS 11 51 Pmma MODE OF CALC=RELA unit=bohr 42.507500 7.250879 20.392035 90.000000 90.000000 90.000000 ATOM -1: X=0.60550000 Y=0.00000000 Z=0.06810000 MULT= 4 ISPLIT= 8 -1: X=0.39450000 Y=0.00000000 Z=0.93190000 -1: X=0.10550000 Y=0.00000000 Z=0.93190000 -1: X=0.89450000 Y=0.00000000 Z=0.06810000 Y NPT= 781 R0=.000010000 RMT= 2.14 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=0.16570000 Y=0.00000000 Z=0.21240000 MULT= 4 ISPLIT= 8 -2: X=0.83430000 Y=0.00000000 Z=0.78760000 -2: X=0.66570000 Y=0.00000000 Z=0.78760000 -2: X=0.33430000 Y=0.00000000 Z=0.21240000 Y NPT= 781 R0=.000010000 RMT= 2.14 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 -3: X=0.25000000 Y=0.50000000 Z=0.01330000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.50000000 Z=0.98670000 Y NPT= 781 R0=.000010000 RMT= 2.14 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 -4: X=0.03070000 Y=0.50000000 Z=0.14450000 MULT= 4 ISPLIT= 8 -4: X=0.96930000 Y=0.50000000 Z=0.85550000 -4: X=0.53070000 Y=0.50000000 Z=0.85550000 -4: X=0.46930000 Y=0.50000000 Z=0.14450000 Y NPT= 781 R0=.000010000 RMT= 2.14 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 -5: X=0.59190000 Y=0.50000000 Z=0.28960000 MULT= 4 ISPLIT= 8 -5: X=0.40810000 Y=0.50000000 Z=0.71040000 -5: X=0.09190000 Y=0.50000000 Z=0.71040000 -5: X=0.90810000 Y=0.50000000 Z=0.28960000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.05920000 Y=0.00000000 Z=0.37420000 MULT= 4 ISPLIT= 8 -6: X=0.94080000 Y=0.00000000 Z=0.62580000 -6: X=0.55920000 Y=0.00000000 Z=0.62580000 -6: X=0.44080000 Y=0.00000000 Z=0.37420000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.25000000 Y=0.50000000 Z=0.38960000 MULT= 2 ISPLIT= 8 -7: X=0.75000000 Y=0.50000000 Z=0.61040000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.25000000 Y=0.00000000 Z=0.79200000 MULT= 2 ISPLIT= 8 -8: X=0.75000000 Y=0.00000000 Z=0.20800000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.50000000 Y=0.00000000 Z=0.00000000 C NPT= 781 R0=.000100000 RMT= 2.09 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 -10: X=0.13750000 Y=0.50000000 Z=0.07980000 MULT= 4 ISPLIT= 8 -10: X=0.86250000 Y=0.50000000 Z=0.92020000 -10: X=0.63750000 Y=0.50000000 Z=0.92020000 -10: X=0.36250000 Y=0.50000000 Z=0.07980000 C NPT= 781 R0=.000100000 RMT= 2.09 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 -11: X=0.25000000 Y=0.00000000 Z=0.11530000 MULT= 2 ISPLIT= 8 -11: X=0.75000000 Y=0.00000000 Z=0.88470000 O NPT= 781 R0=.000100000 RMT= 1.93 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000