R LATTICE,NONEQUIV.ATOMS 7 167 R-3c MODE OF CALC=RELA unit=bohr 16.016752 16.016752 81.523918 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.66700000 Y=0.83300000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.33300000 Y=0.16700000 Z=0.75000000 -2: X=0.83300000 Y=0.25000000 Z=0.66700000 -2: X=0.16700000 Y=0.75000000 Z=0.33300000 -2: X=0.25000000 Y=0.66700000 Z=0.83300000 -2: X=0.75000000 Y=0.33300000 Z=0.16700000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.18500000 Y=0.18500000 Z=0.18500000 MULT= 4 ISPLIT= 4 -3: X=0.81500000 Y=0.81500000 Z=0.81500000 -3: X=0.68500000 Y=0.68500000 Z=0.68500000 -3: X=0.31500000 Y=0.31500000 Z=0.31500000 Zn NPT= 781 R0=.000050000 RMT= 2.12 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.11300000 Y=0.11300000 Z=0.11300000 MULT= 4 ISPLIT= 4 -4: X=0.88700000 Y=0.88700000 Z=0.88700000 -4: X=0.61300000 Y=0.61300000 Z=0.61300000 -4: X=0.38700000 Y=0.38700000 Z=0.38700000 N NPT= 781 R0=.000100000 RMT= 1.04 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.13800000 Y=0.13800000 Z=0.13800000 MULT= 4 ISPLIT= 4 -5: X=0.86200000 Y=0.86200000 Z=0.86200000 -5: X=0.63800000 Y=0.63800000 Z=0.63800000 -5: X=0.36200000 Y=0.36200000 Z=0.36200000 C NPT= 781 R0=.000100000 RMT= 0.99 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.31600000 Y=0.82999000 Z=0.98400000 MULT=12 ISPLIT= 8 -6: X=0.68400000 Y=0.17001000 Z=0.01600000 -6: X=0.82999000 Y=0.98400000 Z=0.31600000 -6: X=0.17001000 Y=0.01600000 Z=0.68400000 -6: X=0.81600000 Y=0.48400000 Z=0.32999000 -6: X=0.18400000 Y=0.51600000 Z=0.67001000 -6: X=0.98400000 Y=0.31600000 Z=0.82999000 -6: X=0.01600000 Y=0.68400000 Z=0.17001000 -6: X=0.48400000 Y=0.32999000 Z=0.81600000 -6: X=0.51600000 Y=0.67001000 Z=0.18400000 -6: X=0.32999000 Y=0.81600000 Z=0.48400000 -6: X=0.67001000 Y=0.18400000 Z=0.51600000 N NPT= 781 R0=.000100000 RMT= 1.04 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.37700000 Y=0.27399000 Z=0.95300000 MULT=12 ISPLIT= 8 -7: X=0.62300000 Y=0.72601000 Z=0.04700000 -7: X=0.27399000 Y=0.95300000 Z=0.37700000 -7: X=0.72601000 Y=0.04700000 Z=0.62300000 -7: X=0.87700000 Y=0.45300000 Z=0.77399000 -7: X=0.12300000 Y=0.54700000 Z=0.22601000 -7: X=0.95300000 Y=0.37700000 Z=0.27399000 -7: X=0.04700000 Y=0.62300000 Z=0.72601000 -7: X=0.45300000 Y=0.77399000 Z=0.87700000 -7: X=0.54700000 Y=0.22601000 Z=0.12300000 -7: X=0.77399000 Y=0.87700000 Z=0.45300000 -7: X=0.22601000 Y=0.12300000 Z=0.54700000 C NPT= 781 R0=.000100000 RMT= 0.99 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000