R LATTICE,NONEQUIV.ATOMS 7 148 R-3 MODE OF CALC=RELA unit=bohr 25.097453 25.097453 16.795882 90.000000 90.000000120.000000 ATOM -1: X=0.35726000 Y=0.36243000 Z=0.03586000 MULT= 6 ISPLIT= 8 -1: X=0.64274000 Y=0.63757000 Z=0.96414000 -1: X=0.36243000 Y=0.03586000 Z=0.35726000 -1: X=0.63757000 Y=0.96414000 Z=0.64274000 -1: X=0.03586000 Y=0.35726000 Z=0.36243000 -1: X=0.96414000 Y=0.64274000 Z=0.63757000 F NPT= 781 R0=.000100000 RMT= 1.60 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.42779000 Y=0.75675000 Z=0.06884000 MULT= 6 ISPLIT= 8 -2: X=0.57221000 Y=0.24325000 Z=0.93116000 -2: X=0.75675000 Y=0.06884000 Z=0.42779000 -2: X=0.24325000 Y=0.93116000 Z=0.57221000 -2: X=0.06884000 Y=0.42779000 Z=0.75675000 -2: X=0.93116000 Y=0.57221000 Z=0.24325000 F NPT= 781 R0=.000100000 RMT= 1.60 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.30803000 Y=0.02843000 Z=0.97533000 MULT= 6 ISPLIT= 8 -3: X=0.69197000 Y=0.97157000 Z=0.02467000 -3: X=0.02843000 Y=0.97533000 Z=0.30803000 -3: X=0.97157000 Y=0.02467000 Z=0.69197000 -3: X=0.97533000 Y=0.30803000 Z=0.02843000 -3: X=0.02467000 Y=0.69197000 Z=0.97157000 F NPT= 781 R0=.000100000 RMT= 1.60 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.60221000 Y=0.31082000 Z=0.26546000 MULT= 6 ISPLIT= 8 -4: X=0.39779000 Y=0.68918000 Z=0.73454000 -4: X=0.31082000 Y=0.26546000 Z=0.60221000 -4: X=0.68918000 Y=0.73454000 Z=0.39779000 -4: X=0.26546000 Y=0.60221000 Z=0.31082000 -4: X=0.73454000 Y=0.39779000 Z=0.68918000 F NPT= 781 R0=.000100000 RMT= 1.60 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.46124000 Y=0.23414000 Z=0.05309000 MULT= 6 ISPLIT= 8 -5: X=0.53876000 Y=0.76586000 Z=0.94691000 -5: X=0.23414000 Y=0.05309000 Z=0.46124000 -5: X=0.76586000 Y=0.94691000 Z=0.53876000 -5: X=0.05309000 Y=0.46124000 Z=0.23414000 -5: X=0.94691000 Y=0.53876000 Z=0.76586000 Be NPT= 781 R0=.000100000 RMT= 1.31 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.43920000 Y=0.61202000 Z=0.20350000 MULT= 6 ISPLIT= 8 -6: X=0.56080000 Y=0.38798000 Z=0.79650000 -6: X=0.61202000 Y=0.20350000 Z=0.43920000 -6: X=0.38798000 Y=0.79650000 Z=0.56080000 -6: X=0.20350000 Y=0.43920000 Z=0.61202000 -6: X=0.79650000 Y=0.56080000 Z=0.38798000 Li NPT= 781 R0=.000100000 RMT= 1.52 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.10142000 Y=0.27609000 Z=0.87737000 MULT= 6 ISPLIT= 8 -7: X=0.89858000 Y=0.72391000 Z=0.12263000 -7: X=0.27609000 Y=0.87737000 Z=0.10142000 -7: X=0.72391000 Y=0.12263000 Z=0.89858000 -7: X=0.87737000 Y=0.10142000 Z=0.27609000 -7: X=0.12263000 Y=0.89858000 Z=0.72391000 Li NPT= 781 R0=.000100000 RMT= 1.52 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000