CXZ LATTICE,NONEQUIV.ATOMS 16 15 B2/b MODE OF CALC=RELA unit=bohr 25.484280 37.763153 22.422734 90.000000 90.000000 72.830000 ATOM -1: X=0.73660000 Y=0.55160000 Z=0.08620000 MULT= 4 ISPLIT= 8 -1: X=0.26340000 Y=0.44840000 Z=0.91380000 -1: X=0.26340000 Y=0.94840000 Z=0.08620000 -1: X=0.73660000 Y=0.05160000 Z=0.91380000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.76900000 Y=0.32200000 Z=0.12590000 MULT= 4 ISPLIT= 8 -2: X=0.23100000 Y=0.67800000 Z=0.87410000 -2: X=0.23100000 Y=0.17800000 Z=0.12590000 -2: X=0.76900000 Y=0.82200000 Z=0.87410000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.25000000 Z=0.68010000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.31990000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.99820000 Y=0.10530000 Z=0.01840000 MULT= 4 ISPLIT= 8 -4: X=0.00180000 Y=0.89470000 Z=0.98160000 -4: X=0.00180000 Y=0.39470000 Z=0.01840000 -4: X=0.99820000 Y=0.60530000 Z=0.98160000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.72900000 Y=0.08570000 Z=0.30960000 MULT= 4 ISPLIT= 8 -5: X=0.27100000 Y=0.91430000 Z=0.69040000 -5: X=0.27100000 Y=0.41430000 Z=0.30960000 -5: X=0.72900000 Y=0.58570000 Z=0.69040000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.95390000 Y=0.16710000 Z=0.37500000 MULT= 4 ISPLIT= 8 -6: X=0.04610000 Y=0.83290000 Z=0.62500000 -6: X=0.04610000 Y=0.33290000 Z=0.37500000 -6: X=0.95390000 Y=0.66710000 Z=0.62500000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.49060000 Y=0.02850000 Z=0.19530000 MULT= 4 ISPLIT= 8 -7: X=0.50940000 Y=0.97150000 Z=0.80470000 -7: X=0.50940000 Y=0.47150000 Z=0.19530000 -7: X=0.49060000 Y=0.52850000 Z=0.80470000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.89130000 Y=0.00090000 Z=0.08400000 MULT= 4 ISPLIT= 8 -8: X=0.10870000 Y=0.99910000 Z=0.91600000 -8: X=0.10870000 Y=0.49910000 Z=0.08400000 -8: X=0.89130000 Y=0.50090000 Z=0.91600000 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.81880000 Y=0.17090000 Z=0.23380000 MULT= 4 ISPLIT= 8 -9: X=0.18120000 Y=0.82910000 Z=0.76620000 -9: X=0.18120000 Y=0.32910000 Z=0.23380000 -9: X=0.81880000 Y=0.67090000 Z=0.76620000 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.61130000 Y=0.10170000 Z=0.13870000 MULT= 4 ISPLIT= 8 -10: X=0.38870000 Y=0.89830000 Z=0.86130000 -10: X=0.38870000 Y=0.39830000 Z=0.13870000 -10: X=0.61130000 Y=0.60170000 Z=0.86130000 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.61350000 Y=0.17900000 Z=0.42340000 MULT= 4 ISPLIT= 8 -11: X=0.38650000 Y=0.82100000 Z=0.57660000 -11: X=0.38650000 Y=0.32100000 Z=0.42340000 -11: X=0.61350000 Y=0.67900000 Z=0.57660000 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.64680000 Y=0.24380000 Z=0.00460000 MULT= 4 ISPLIT= 8 -12: X=0.35320000 Y=0.75620000 Z=0.99540000 -12: X=0.35320000 Y=0.25620000 Z=0.00460000 -12: X=0.64680000 Y=0.74380000 Z=0.99540000 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.86860000 Y=0.43670000 Z=0.18960000 MULT= 4 ISPLIT= 8 -13: X=0.13140000 Y=0.56330000 Z=0.81040000 -13: X=0.13140000 Y=0.06330000 Z=0.18960000 -13: X=0.86860000 Y=0.93670000 Z=0.81040000 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.61880000 Y=0.37590000 Z=0.30740000 MULT= 4 ISPLIT= 8 -14: X=0.38120000 Y=0.62410000 Z=0.69260000 -14: X=0.38120000 Y=0.12410000 Z=0.30740000 -14: X=0.61880000 Y=0.87590000 Z=0.69260000 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.86990000 Y=0.05830000 Z=0.52580000 MULT= 4 ISPLIT= 8 -15: X=0.13010000 Y=0.94170000 Z=0.47420000 -15: X=0.13010000 Y=0.44170000 Z=0.52580000 -15: X=0.86990000 Y=0.55830000 Z=0.47420000 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.00000000 Y=0.25000000 Z=0.24310000 MULT= 2 ISPLIT= 8 -16: X=0.00000000 Y=0.75000000 Z=0.75690000 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000