R LATTICE,NONEQUIV.ATOMS 9 167 R-3c MODE OF CALC=RELA unit=bohr 18.162159 18.162159110.567874 90.000000 90.000000120.000000 ATOM -1: X=0.11400000 Y=0.11400000 Z=0.11400000 MULT= 4 ISPLIT= 4 -1: X=0.88600000 Y=0.88600000 Z=0.88600000 -1: X=0.61400000 Y=0.61400000 Z=0.61400000 -1: X=0.38600000 Y=0.38600000 Z=0.38600000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18900000 Y=0.00000000 Z=0.87100000 MULT=12 ISPLIT= 8 -2: X=0.81100000 Y=0.00000000 Z=0.12900000 -2: X=0.00000000 Y=0.87100000 Z=0.18900000 -2: X=0.00000000 Y=0.12900000 Z=0.81100000 -2: X=0.68900000 Y=0.37100000 Z=0.50000000 -2: X=0.31100000 Y=0.62900000 Z=0.50000000 -2: X=0.87100000 Y=0.18900000 Z=0.00000000 -2: X=0.12900000 Y=0.81100000 Z=0.00000000 -2: X=0.37100000 Y=0.50000000 Z=0.68900000 -2: X=0.62900000 Y=0.50000000 Z=0.31100000 -2: X=0.50000000 Y=0.68900000 Z=0.37100000 -2: X=0.50000000 Y=0.31100000 Z=0.62900000 Mo NPT= 781 R0=.000010000 RMT= 2.40 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.36400000 Y=0.22300000 Z=0.04600000 MULT=12 ISPLIT= 8 -3: X=0.63600000 Y=0.77700000 Z=0.95400000 -3: X=0.22300000 Y=0.04600000 Z=0.36400000 -3: X=0.77700000 Y=0.95400000 Z=0.63600000 -3: X=0.86400000 Y=0.54600000 Z=0.72300000 -3: X=0.13600000 Y=0.45400000 Z=0.27700000 -3: X=0.04600000 Y=0.36400000 Z=0.22300000 -3: X=0.95400000 Y=0.63600000 Z=0.77700000 -3: X=0.54600000 Y=0.72300000 Z=0.86400000 -3: X=0.45400000 Y=0.27700000 Z=0.13600000 -3: X=0.72300000 Y=0.86400000 Z=0.54600000 -3: X=0.27700000 Y=0.13600000 Z=0.45400000 Mo NPT= 781 R0=.000010000 RMT= 2.40 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.41000000 Y=0.09000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.59000000 Y=0.91000000 Z=0.75000000 -4: X=0.09000000 Y=0.25000000 Z=0.41000000 -4: X=0.91000000 Y=0.75000000 Z=0.59000000 -4: X=0.25000000 Y=0.41000000 Z=0.09000000 -4: X=0.75000000 Y=0.59000000 Z=0.91000000 Mo NPT= 781 R0=.000010000 RMT= 2.40 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.05700000 Y=0.30400000 Z=0.69000000 MULT=12 ISPLIT= 8 -5: X=0.94300000 Y=0.69600000 Z=0.31000000 -5: X=0.30400000 Y=0.69000000 Z=0.05700000 -5: X=0.69600000 Y=0.31000000 Z=0.94300000 -5: X=0.55700000 Y=0.19000000 Z=0.80400000 -5: X=0.44300000 Y=0.81000000 Z=0.19600000 -5: X=0.69000000 Y=0.05700000 Z=0.30400000 -5: X=0.31000000 Y=0.94300000 Z=0.69600000 -5: X=0.19000000 Y=0.80400000 Z=0.55700000 -5: X=0.81000000 Y=0.19600000 Z=0.44300000 -5: X=0.80400000 Y=0.55700000 Z=0.19000000 -5: X=0.19600000 Y=0.44300000 Z=0.81000000 Se NPT= 781 R0=.000050000 RMT= 2.40 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.53800000 Y=0.92000000 Z=0.18400000 MULT=12 ISPLIT= 8 -6: X=0.46200000 Y=0.08000000 Z=0.81600000 -6: X=0.92000000 Y=0.18400000 Z=0.53800000 -6: X=0.08000000 Y=0.81600000 Z=0.46200000 -6: X=0.03800000 Y=0.68400000 Z=0.42000000 -6: X=0.96200000 Y=0.31600000 Z=0.58000000 -6: X=0.18400000 Y=0.53800000 Z=0.92000000 -6: X=0.81600000 Y=0.46200000 Z=0.08000000 -6: X=0.68400000 Y=0.42000000 Z=0.03800000 -6: X=0.31600000 Y=0.58000000 Z=0.96200000 -6: X=0.42000000 Y=0.03800000 Z=0.68400000 -6: X=0.58000000 Y=0.96200000 Z=0.31600000 Se NPT= 781 R0=.000050000 RMT= 2.40 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.94000000 Y=0.56000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -7: X=0.06000000 Y=0.44000000 Z=0.75000000 -7: X=0.56000000 Y=0.25000000 Z=0.94000000 -7: X=0.44000000 Y=0.75000000 Z=0.06000000 -7: X=0.25000000 Y=0.94000000 Z=0.56000000 -7: X=0.75000000 Y=0.06000000 Z=0.44000000 Se NPT= 781 R0=.000050000 RMT= 2.40 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.05500000 Y=0.05500000 Z=0.05500000 MULT= 4 ISPLIT= 4 -8: X=0.94500000 Y=0.94500000 Z=0.94500000 -8: X=0.55500000 Y=0.55500000 Z=0.55500000 -8: X=0.44500000 Y=0.44500000 Z=0.44500000 Se NPT= 781 R0=.000050000 RMT= 2.40 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.17600000 Y=0.17600000 Z=0.17600000 MULT= 4 ISPLIT= 4 -9: X=0.82400000 Y=0.82400000 Z=0.82400000 -9: X=0.67600000 Y=0.67600000 Z=0.67600000 -9: X=0.32400000 Y=0.32400000 Z=0.32400000 Se NPT= 781 R0=.000050000 RMT= 2.40 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000