R LATTICE,NONEQUIV.ATOMS 8 167 R-3c MODE OF CALC=RELA unit=bohr 27.614569 27.614569 54.582847 90.000000 90.000000120.000000 ATOM -1: X=0.35893000 Y=0.27364000 Z=0.85109000 MULT=12 ISPLIT= 8 -1: X=0.64107000 Y=0.72636000 Z=0.14891000 -1: X=0.27364000 Y=0.85109000 Z=0.35893000 -1: X=0.72636000 Y=0.14891000 Z=0.64107000 -1: X=0.85893000 Y=0.35109000 Z=0.77364000 -1: X=0.14107000 Y=0.64891000 Z=0.22636000 -1: X=0.85109000 Y=0.35893000 Z=0.27364000 -1: X=0.14891000 Y=0.64107000 Z=0.72636000 -1: X=0.35109000 Y=0.77364000 Z=0.85893000 -1: X=0.64891000 Y=0.22636000 Z=0.14107000 -1: X=0.77364000 Y=0.85893000 Z=0.35109000 -1: X=0.22636000 Y=0.14107000 Z=0.64891000 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=0.10123000 Y=0.10123000 Z=0.10123000 MULT= 4 ISPLIT= 4 -2: X=0.89877000 Y=0.89877000 Z=0.89877000 -2: X=0.60123000 Y=0.60123000 Z=0.60123000 -2: X=0.39877000 Y=0.39877000 Z=0.39877000 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=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -3: X=0.75000000 Y=0.75000000 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 -4: X=0.41637000 Y=0.92505000 Z=0.01150000 MULT=12 ISPLIT= 8 -4: X=0.58363000 Y=0.07495000 Z=0.98850000 -4: X=0.92505000 Y=0.01150000 Z=0.41637000 -4: X=0.07495000 Y=0.98850000 Z=0.58363000 -4: X=0.91637000 Y=0.51150000 Z=0.42505000 -4: X=0.08363000 Y=0.48850000 Z=0.57495000 -4: X=0.01150000 Y=0.41637000 Z=0.92505000 -4: X=0.98850000 Y=0.58363000 Z=0.07495000 -4: X=0.51150000 Y=0.42505000 Z=0.91637000 -4: X=0.48850000 Y=0.57495000 Z=0.08363000 -4: X=0.42505000 Y=0.91637000 Z=0.51150000 -4: X=0.57495000 Y=0.08363000 Z=0.48850000 Ga NPT= 781 R0=.000050000 RMT= 2.41 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.52052000 Y=0.97948000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.47948000 Y=0.02052000 Z=0.75000000 -5: X=0.97948000 Y=0.25000000 Z=0.52052000 -5: X=0.02052000 Y=0.75000000 Z=0.47948000 -5: X=0.25000000 Y=0.52052000 Z=0.97948000 -5: X=0.75000000 Y=0.47948000 Z=0.02052000 Ga NPT= 781 R0=.000050000 RMT= 2.41 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.38985000 Y=0.05316000 Z=0.12315000 MULT=12 ISPLIT= 8 -6: X=0.61015000 Y=0.94684000 Z=0.87685000 -6: X=0.05316000 Y=0.12315000 Z=0.38985000 -6: X=0.94684000 Y=0.87685000 Z=0.61015000 -6: X=0.88985000 Y=0.62315000 Z=0.55316000 -6: X=0.11015000 Y=0.37685000 Z=0.44684000 -6: X=0.12315000 Y=0.38985000 Z=0.05316000 -6: X=0.87685000 Y=0.61015000 Z=0.94684000 -6: X=0.62315000 Y=0.55316000 Z=0.88985000 -6: X=0.37685000 Y=0.44684000 Z=0.11015000 -6: X=0.55316000 Y=0.88985000 Z=0.62315000 -6: X=0.44684000 Y=0.11015000 Z=0.37685000 P NPT= 781 R0=.000100000 RMT= 1.97 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 -7: X=0.29481000 Y=0.02839000 Z=0.88542000 MULT=12 ISPLIT= 8 -7: X=0.70519000 Y=0.97161000 Z=0.11458000 -7: X=0.02839000 Y=0.88542000 Z=0.29481000 -7: X=0.97161000 Y=0.11458000 Z=0.70519000 -7: X=0.79481000 Y=0.38542000 Z=0.52839000 -7: X=0.20519000 Y=0.61458000 Z=0.47161000 -7: X=0.88542000 Y=0.29481000 Z=0.02839000 -7: X=0.11458000 Y=0.70519000 Z=0.97161000 -7: X=0.38542000 Y=0.52839000 Z=0.79481000 -7: X=0.61458000 Y=0.47161000 Z=0.20519000 -7: X=0.52839000 Y=0.79481000 Z=0.38542000 -7: X=0.47161000 Y=0.20519000 Z=0.61458000 P NPT= 781 R0=.000100000 RMT= 1.97 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 -8: X=0.87547000 Y=0.62453000 Z=0.25000000 MULT= 6 ISPLIT= 8 -8: X=0.12453000 Y=0.37547000 Z=0.75000000 -8: X=0.62453000 Y=0.25000000 Z=0.87547000 -8: X=0.37547000 Y=0.75000000 Z=0.12453000 -8: X=0.25000000 Y=0.87547000 Z=0.62453000 -8: X=0.75000000 Y=0.12453000 Z=0.37547000 P NPT= 781 R0=.000100000 RMT= 1.97 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000