R LATTICE,NONEQUIV.ATOMS 8 167 R-3c MODE OF CALC=RELA unit=bohr 17.951076 17.951076111.157848 90.000000 90.000000120.000000 ATOM -1: X=0.19255000 Y=0.99819000 Z=0.86968000 MULT=12 ISPLIT= 8 -1: X=0.80745000 Y=0.00181000 Z=0.13032000 -1: X=0.99819000 Y=0.86968000 Z=0.19255000 -1: X=0.00181000 Y=0.13032000 Z=0.80745000 -1: X=0.69255000 Y=0.36968000 Z=0.49819000 -1: X=0.30745000 Y=0.63032000 Z=0.50181000 -1: X=0.86968000 Y=0.19255000 Z=0.99819000 -1: X=0.13032000 Y=0.80745000 Z=0.00181000 -1: X=0.36968000 Y=0.49819000 Z=0.69255000 -1: X=0.63032000 Y=0.50181000 Z=0.30745000 -1: X=0.49819000 Y=0.69255000 Z=0.36968000 -1: X=0.50181000 Y=0.30745000 Z=0.63032000 Mo NPT= 781 R0=.000010000 RMT= 2.36 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 -2: X=0.36761000 Y=0.22468000 Z=0.04038000 MULT=12 ISPLIT= 8 -2: X=0.63239000 Y=0.77532000 Z=0.95962000 -2: X=0.22468000 Y=0.04038000 Z=0.36761000 -2: X=0.77532000 Y=0.95962000 Z=0.63239000 -2: X=0.86761000 Y=0.54038000 Z=0.72468000 -2: X=0.13239000 Y=0.45962000 Z=0.27532000 -2: X=0.04038000 Y=0.36761000 Z=0.22468000 -2: X=0.95962000 Y=0.63239000 Z=0.77532000 -2: X=0.54038000 Y=0.72468000 Z=0.86761000 -2: X=0.45962000 Y=0.27532000 Z=0.13239000 -2: X=0.72468000 Y=0.86761000 Z=0.54038000 -2: X=0.27532000 Y=0.13239000 Z=0.45962000 Mo NPT= 781 R0=.000010000 RMT= 2.36 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=0.41300000 Y=0.08700000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.58700000 Y=0.91300000 Z=0.75000000 -3: X=0.08700000 Y=0.25000000 Z=0.41300000 -3: X=0.91300000 Y=0.75000000 Z=0.58700000 -3: X=0.25000000 Y=0.41300000 Z=0.08700000 -3: X=0.75000000 Y=0.58700000 Z=0.91300000 Mo NPT= 781 R0=.000010000 RMT= 2.36 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 -4: X=0.05594000 Y=0.30685000 Z=0.68482000 MULT=12 ISPLIT= 8 -4: X=0.94406000 Y=0.69315000 Z=0.31518000 -4: X=0.30685000 Y=0.68482000 Z=0.05594000 -4: X=0.69315000 Y=0.31518000 Z=0.94406000 -4: X=0.55594000 Y=0.18482000 Z=0.80685000 -4: X=0.44406000 Y=0.81518000 Z=0.19315000 -4: X=0.68482000 Y=0.05594000 Z=0.30685000 -4: X=0.31518000 Y=0.94406000 Z=0.69315000 -4: X=0.18482000 Y=0.80685000 Z=0.55594000 -4: X=0.81518000 Y=0.19315000 Z=0.44406000 -4: X=0.80685000 Y=0.55594000 Z=0.18482000 -4: X=0.19315000 Y=0.44406000 Z=0.81518000 Se NPT= 781 R0=.000050000 RMT= 2.36 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 -5: X=0.54368000 Y=0.91827000 Z=0.18296000 MULT=12 ISPLIT= 8 -5: X=0.45632000 Y=0.08173000 Z=0.81704000 -5: X=0.91827000 Y=0.18296000 Z=0.54368000 -5: X=0.08173000 Y=0.81704000 Z=0.45632000 -5: X=0.04368000 Y=0.68296000 Z=0.41827000 -5: X=0.95632000 Y=0.31704000 Z=0.58173000 -5: X=0.18296000 Y=0.54368000 Z=0.91827000 -5: X=0.81704000 Y=0.45632000 Z=0.08173000 -5: X=0.68296000 Y=0.41827000 Z=0.04368000 -5: X=0.31704000 Y=0.58173000 Z=0.95632000 -5: X=0.41827000 Y=0.04368000 Z=0.68296000 -5: X=0.58173000 Y=0.95632000 Z=0.31704000 Se NPT= 781 R0=.000050000 RMT= 2.36 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=0.93590000 Y=0.56410000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.06410000 Y=0.43590000 Z=0.75000000 -6: X=0.56410000 Y=0.25000000 Z=0.93590000 -6: X=0.43590000 Y=0.75000000 Z=0.06410000 -6: X=0.25000000 Y=0.93590000 Z=0.56410000 -6: X=0.75000000 Y=0.06410000 Z=0.43590000 Se NPT= 781 R0=.000050000 RMT= 2.36 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 -7: X=0.05423000 Y=0.05423000 Z=0.05423000 MULT= 4 ISPLIT= 4 -7: X=0.94577000 Y=0.94577000 Z=0.94577000 -7: X=0.55423000 Y=0.55423000 Z=0.55423000 -7: X=0.44577000 Y=0.44577000 Z=0.44577000 Se NPT= 781 R0=.000050000 RMT= 2.36 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 -8: X=0.17689000 Y=0.17689000 Z=0.17689000 MULT= 4 ISPLIT= 4 -8: X=0.82311000 Y=0.82311000 Z=0.82311000 -8: X=0.67689000 Y=0.67689000 Z=0.67689000 -8: X=0.32311000 Y=0.32311000 Z=0.32311000 Se NPT= 781 R0=.000050000 RMT= 2.36 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000