P LATTICE,NONEQUIV.ATOMS 10 55 Pbam MODE OF CALC=RELA unit=bohr 17.659680 19.405409 11.238201 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 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=0.12650000 Y=0.42300000 Z=0.26730000 MULT= 8 ISPLIT= 8 -2: X=0.87350000 Y=0.57700000 Z=0.73270000 -2: X=0.12650000 Y=0.42300000 Z=0.73270000 -2: X=0.87350000 Y=0.57700000 Z=0.26730000 -2: X=0.37350000 Y=0.92300000 Z=0.26730000 -2: X=0.62650000 Y=0.07700000 Z=0.73270000 -2: X=0.37350000 Y=0.92300000 Z=0.73270000 -2: X=0.62650000 Y=0.07700000 Z=0.26730000 Nb NPT= 781 R0=.000010000 RMT= 1.89 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 -3: X=0.37990000 Y=0.16500000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.62010000 Y=0.83500000 Z=0.50000000 -3: X=0.12010000 Y=0.66500000 Z=0.50000000 -3: X=0.87990000 Y=0.33500000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 1.89 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 -4: X=0.11550000 Y=0.16360000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.88450000 Y=0.83640000 Z=0.00000000 -4: X=0.38450000 Y=0.66360000 Z=0.00000000 -4: X=0.61550000 Y=0.33640000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 1.89 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 -5: X=0.24990000 Y=0.30500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.75010000 Y=0.69500000 Z=0.00000000 -5: X=0.25010000 Y=0.80500000 Z=0.00000000 -5: X=0.74990000 Y=0.19500000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.71 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.25980000 Y=0.34670000 Z=0.50000000 MULT= 4 ISPLIT= 8 -6: X=0.74020000 Y=0.65330000 Z=0.50000000 -6: X=0.24020000 Y=0.84670000 Z=0.50000000 -6: X=0.75980000 Y=0.15330000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.71 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.50000000 Y=0.00000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.71 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -8: X=0.50000000 Y=0.50000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.71 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.24000000 Y=0.08400000 Z=0.25560000 MULT= 8 ISPLIT= 8 -9: X=0.76000000 Y=0.91600000 Z=0.74440000 -9: X=0.24000000 Y=0.08400000 Z=0.74440000 -9: X=0.76000000 Y=0.91600000 Z=0.25560000 -9: X=0.26000000 Y=0.58400000 Z=0.25560000 -9: X=0.74000000 Y=0.41600000 Z=0.74440000 -9: X=0.26000000 Y=0.58400000 Z=0.74440000 -9: X=0.74000000 Y=0.41600000 Z=0.25560000 O NPT= 781 R0=.000100000 RMT= 1.71 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.01170000 Y=0.24170000 Z=0.25510000 MULT= 8 ISPLIT= 8 -10: X=0.98830000 Y=0.75830000 Z=0.74490000 -10: X=0.01170000 Y=0.24170000 Z=0.74490000 -10: X=0.98830000 Y=0.75830000 Z=0.25510000 -10: X=0.48830000 Y=0.74170000 Z=0.25510000 -10: X=0.51170000 Y=0.25830000 Z=0.74490000 -10: X=0.48830000 Y=0.74170000 Z=0.74490000 -10: X=0.51170000 Y=0.25830000 Z=0.25510000 O NPT= 781 R0=.000100000 RMT= 1.71 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000