P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 24.354790 35.318981 11.619926 90.000000 90.000000 90.000000 ATOM -1: X=0.12459000 Y=0.13844000 Z=0.00760000 MULT= 8 ISPLIT= 8 -1: X=0.87541000 Y=0.86156000 Z=0.99240000 -1: X=0.62459000 Y=0.13844000 Z=0.49240000 -1: X=0.37541000 Y=0.86156000 Z=0.50760000 -1: X=0.37541000 Y=0.63844000 Z=0.50760000 -1: X=0.62459000 Y=0.36156000 Z=0.49240000 -1: X=0.87541000 Y=0.63844000 Z=0.99240000 -1: X=0.12459000 Y=0.36156000 Z=0.00760000 Nb NPT= 781 R0=.000010000 RMT= 2.26 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.20230000 Y=0.25000000 Z=0.77740000 MULT= 4 ISPLIT= 8 -2: X=0.79770000 Y=0.75000000 Z=0.22260000 -2: X=0.70230000 Y=0.25000000 Z=0.72260000 -2: X=0.29770000 Y=0.75000000 Z=0.27740000 Br NPT= 781 R0=.000050000 RMT= 2.26 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.04500000 Y=0.25000000 Z=0.23660000 MULT= 4 ISPLIT= 8 -3: X=0.95500000 Y=0.75000000 Z=0.76340000 -3: X=0.54500000 Y=0.25000000 Z=0.26340000 -3: X=0.45500000 Y=0.75000000 Z=0.73660000 Br NPT= 781 R0=.000050000 RMT= 2.26 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.02920000 Y=0.65135000 Z=0.22490000 MULT= 8 ISPLIT= 8 -4: X=0.97080000 Y=0.34865000 Z=0.77510000 -4: X=0.52920000 Y=0.65135000 Z=0.27510000 -4: X=0.47080000 Y=0.34865000 Z=0.72490000 -4: X=0.47080000 Y=0.15135000 Z=0.72490000 -4: X=0.52920000 Y=0.84865000 Z=0.27510000 -4: X=0.97080000 Y=0.15135000 Z=0.77510000 -4: X=0.02920000 Y=0.84865000 Z=0.22490000 Br NPT= 781 R0=.000050000 RMT= 2.26 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.27980000 Y=0.15253000 Z=0.23800000 MULT= 8 ISPLIT= 8 -5: X=0.72020000 Y=0.84747000 Z=0.76200000 -5: X=0.77980000 Y=0.15253000 Z=0.26200000 -5: X=0.22020000 Y=0.84747000 Z=0.73800000 -5: X=0.22020000 Y=0.65253000 Z=0.73800000 -5: X=0.77980000 Y=0.34747000 Z=0.26200000 -5: X=0.72020000 Y=0.65253000 Z=0.76200000 -5: X=0.27980000 Y=0.34747000 Z=0.23800000 Br NPT= 781 R0=.000050000 RMT= 2.26 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.04070000 Y=0.05752000 Z=0.25580000 MULT= 8 ISPLIT= 8 -6: X=0.95930000 Y=0.94248000 Z=0.74420000 -6: X=0.54070000 Y=0.05752000 Z=0.24420000 -6: X=0.45930000 Y=0.94248000 Z=0.75580000 -6: X=0.45930000 Y=0.55752000 Z=0.75580000 -6: X=0.54070000 Y=0.44248000 Z=0.24420000 -6: X=0.95930000 Y=0.55752000 Z=0.74420000 -6: X=0.04070000 Y=0.44248000 Z=0.25580000 Br NPT= 781 R0=.000050000 RMT= 2.26 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.29030000 Y=0.55698000 Z=0.26130000 MULT= 8 ISPLIT= 8 -7: X=0.70970000 Y=0.44302000 Z=0.73870000 -7: X=0.79030000 Y=0.55698000 Z=0.23870000 -7: X=0.20970000 Y=0.44302000 Z=0.76130000 -7: X=0.20970000 Y=0.05698000 Z=0.76130000 -7: X=0.79030000 Y=0.94302000 Z=0.23870000 -7: X=0.70970000 Y=0.05698000 Z=0.73870000 -7: X=0.29030000 Y=0.94302000 Z=0.26130000 Br NPT= 781 R0=.000050000 RMT= 2.26 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000