P LATTICE,NONEQUIV.ATOMS 9 59 Pmmn MODE OF CALC=RELA unit=bohr 21.824447 30.757183 8.585026 90.000000 90.000000 90.000000 ATOM -1: X=0.00040000 Y=0.25000000 Z=0.96200000 MULT= 4 ISPLIT= 8 -1: X=0.99960000 Y=0.75000000 Z=0.03800000 -1: X=0.50040000 Y=0.75000000 Z=0.03800000 -1: X=0.49960000 Y=0.25000000 Z=0.96200000 Sb NPT= 781 R0=.000010000 RMT= 1.89 Z: 51.00000 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=0.09540000 Z=0.43040000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.90460000 Z=0.56960000 -2: X=0.75000000 Y=0.59540000 Z=0.56960000 -2: X=0.25000000 Y=0.40460000 Z=0.43040000 Sb NPT= 781 R0=.000010000 RMT= 1.89 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 -3: X=0.50000000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.45 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.63410000 Z=0.58800000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.36590000 Z=0.41200000 -4: X=0.75000000 Y=0.13410000 Z=0.41200000 -4: X=0.25000000 Y=0.86590000 Z=0.58800000 K NPT= 781 R0=.000050000 RMT= 2.45 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.13360000 Y=0.01020000 Z=0.52000000 MULT= 8 ISPLIT= 8 -5: X=0.86640000 Y=0.98980000 Z=0.48000000 -5: X=0.63360000 Y=0.51020000 Z=0.48000000 -5: X=0.36640000 Y=0.48980000 Z=0.52000000 -5: X=0.36640000 Y=0.01020000 Z=0.52000000 -5: X=0.63360000 Y=0.98980000 Z=0.48000000 -5: X=0.86640000 Y=0.51020000 Z=0.48000000 -5: X=0.13360000 Y=0.48980000 Z=0.52000000 F NPT= 781 R0=.000100000 RMT= 1.71 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.11500000 Y=0.66190000 Z=0.10200000 MULT= 8 ISPLIT= 8 -6: X=0.88500000 Y=0.33810000 Z=0.89800000 -6: X=0.61500000 Y=0.16190000 Z=0.89800000 -6: X=0.38500000 Y=0.83810000 Z=0.10200000 -6: X=0.38500000 Y=0.66190000 Z=0.10200000 -6: X=0.61500000 Y=0.33810000 Z=0.89800000 -6: X=0.88500000 Y=0.16190000 Z=0.89800000 -6: X=0.11500000 Y=0.83810000 Z=0.10200000 F NPT= 781 R0=.000100000 RMT= 1.71 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.09700000 Y=0.15320000 Z=0.20000000 MULT= 8 ISPLIT= 8 -7: X=0.90300000 Y=0.84680000 Z=0.80000000 -7: X=0.59700000 Y=0.65320000 Z=0.80000000 -7: X=0.40300000 Y=0.34680000 Z=0.20000000 -7: X=0.40300000 Y=0.15320000 Z=0.20000000 -7: X=0.59700000 Y=0.84680000 Z=0.80000000 -7: X=0.90300000 Y=0.65320000 Z=0.80000000 -7: X=0.09700000 Y=0.34680000 Z=0.20000000 F NPT= 781 R0=.000100000 RMT= 1.71 Z: 9.00000 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=0.04000000 Z=0.05900000 MULT= 4 ISPLIT= 8 -8: X=0.75000000 Y=0.96000000 Z=0.94100000 -8: X=0.75000000 Y=0.54000000 Z=0.94100000 -8: X=0.25000000 Y=0.46000000 Z=0.05900000 F NPT= 781 R0=.000100000 RMT= 1.71 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.57700000 Y=0.25000000 Z=0.34600000 MULT= 4 ISPLIT= 8 -9: X=0.42300000 Y=0.75000000 Z=0.65400000 -9: X=0.07700000 Y=0.75000000 Z=0.65400000 -9: X=0.92300000 Y=0.25000000 Z=0.34600000 F NPT= 781 R0=.000100000 RMT= 1.71 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000