P LATTICE,NONEQUIV.ATOMS 8 11 P21/m MODE OF CALC=RELA unit=bohr 16.790973 12.034154 20.062089 90.000000 90.000000108.912000 ATOM -1: X=0.48990000 Y=0.25490000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.51010000 Y=0.74510000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 1.84 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16750000 Y=0.37120000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.83250000 Y=0.62880000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 1.84 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.13120000 Y=0.04660000 Z=0.15110000 MULT= 4 ISPLIT= 8 -3: X=0.86880000 Y=0.95340000 Z=0.84890000 -3: X=0.86880000 Y=0.95340000 Z=0.65110000 -3: X=0.13120000 Y=0.04660000 Z=0.34890000 P NPT= 781 R0=.000100000 RMT= 1.84 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.41090000 Y=0.52240000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.58910000 Y=0.47760000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.37350000 Y=0.07290000 Z=0.10450000 MULT= 4 ISPLIT= 8 -5: X=0.62650000 Y=0.92710000 Z=0.89550000 -5: X=0.62650000 Y=0.92710000 Z=0.60450000 -5: X=0.37350000 Y=0.07290000 Z=0.39550000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.72900000 Y=0.34800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.27100000 Y=0.65200000 Z=0.75000000 B NPT= 781 R0=.000100000 RMT= 1.55 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.75390000 Y=0.02230000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.24610000 Y=0.97770000 Z=0.75000000 Br NPT= 781 R0=.000050000 RMT= 2.00 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 -8: X=0.19600000 Y=0.51330000 Z=0.59420000 MULT= 4 ISPLIT= 8 -8: X=0.80400000 Y=0.48670000 Z=0.40580000 -8: X=0.80400000 Y=0.48670000 Z=0.09420000 -8: X=0.19600000 Y=0.51330000 Z=0.90580000 Br NPT= 781 R0=.000050000 RMT= 2.00 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000