P LATTICE,NONEQUIV.ATOMS 17 11 P21/m MODE OF CALC=RELA unit=bohr 16.888482 14.497979 33.383902 90.000000 90.000000107.890000 ATOM -1: X=0.78520000 Y=0.09590000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.21480000 Y=0.90410000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24780000 Y=0.05340000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.75220000 Y=0.94660000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.03880000 Y=0.58890000 Z=0.16000000 MULT= 4 ISPLIT= 8 -3: X=0.96120000 Y=0.41110000 Z=0.84000000 -3: X=0.96120000 Y=0.41110000 Z=0.66000000 -3: X=0.03880000 Y=0.58890000 Z=0.34000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.50000000 Z=0.50000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.27910000 Y=0.38790000 Z=0.66540000 MULT= 4 ISPLIT= 8 -5: X=0.72090000 Y=0.61210000 Z=0.33460000 -5: X=0.72090000 Y=0.61210000 Z=0.16540000 -5: X=0.27910000 Y=0.38790000 Z=0.83460000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.57040000 Y=0.23660000 Z=0.09670000 MULT= 4 ISPLIT= 8 -6: X=0.42960000 Y=0.76340000 Z=0.90330000 -6: X=0.42960000 Y=0.76340000 Z=0.59670000 -6: X=0.57040000 Y=0.23660000 Z=0.40330000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.36820000 Y=0.54460000 Z=0.16340000 MULT= 4 ISPLIT= 8 -7: X=0.63180000 Y=0.45540000 Z=0.83660000 -7: X=0.63180000 Y=0.45540000 Z=0.66340000 -7: X=0.36820000 Y=0.54460000 Z=0.33660000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.28170000 Y=0.81760000 Z=0.05040000 MULT= 4 ISPLIT= 8 -8: X=0.71830000 Y=0.18240000 Z=0.94960000 -8: X=0.71830000 Y=0.18240000 Z=0.55040000 -8: X=0.28170000 Y=0.81760000 Z=0.44960000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.14350000 Y=0.43200000 Z=0.50570000 MULT= 4 ISPLIT= 8 -9: X=0.85650000 Y=0.56800000 Z=0.49430000 -9: X=0.85650000 Y=0.56800000 Z=0.00570000 -9: X=0.14350000 Y=0.43200000 Z=0.99430000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.33840000 Y=0.12650000 Z=0.55400000 MULT= 4 ISPLIT= 8 -10: X=0.66160000 Y=0.87350000 Z=0.44600000 -10: X=0.66160000 Y=0.87350000 Z=0.05400000 -10: X=0.33840000 Y=0.12650000 Z=0.94600000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.00000000 Z=0.50000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.29670000 Y=0.26190000 Z=0.07010000 MULT= 4 ISPLIT= 8 -12: X=0.70330000 Y=0.73810000 Z=0.92990000 -12: X=0.70330000 Y=0.73810000 Z=0.57010000 -12: X=0.29670000 Y=0.26190000 Z=0.42990000 S NPT= 781 R0=.000100000 RMT= 2.05 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 -13: X=0.11900000 Y=0.39370000 Z=0.25000000 MULT= 2 ISPLIT= 8 -13: X=0.88100000 Y=0.60630000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.05 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 -14: X=0.85580000 Y=0.27380000 Z=0.07030000 MULT= 4 ISPLIT= 8 -14: X=0.14420000 Y=0.72620000 Z=0.92970000 -14: X=0.14420000 Y=0.72620000 Z=0.57030000 -14: X=0.85580000 Y=0.27380000 Z=0.42970000 S NPT= 781 R0=.000100000 RMT= 2.05 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 -15: X=0.56830000 Y=0.37290000 Z=0.25000000 MULT= 2 ISPLIT= 8 -15: X=0.43170000 Y=0.62710000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.05 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 -16: X=0.52870000 Y=0.11570000 Z=0.65280000 MULT= 4 ISPLIT= 8 -16: X=0.47130000 Y=0.88430000 Z=0.34720000 -16: X=0.47130000 Y=0.88430000 Z=0.15280000 -16: X=0.52870000 Y=0.11570000 Z=0.84720000 S NPT= 781 R0=.000100000 RMT= 2.05 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 -17: X=0.04210000 Y=0.13480000 Z=0.63560000 MULT= 4 ISPLIT= 8 -17: X=0.95790000 Y=0.86520000 Z=0.36440000 -17: X=0.95790000 Y=0.86520000 Z=0.13560000 -17: X=0.04210000 Y=0.13480000 Z=0.86440000 S NPT= 781 R0=.000100000 RMT= 2.05 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000