CXZ LATTICE,NONEQUIV.ATOMS 12 15 B2/b MODE OF CALC=RELA unit=bohr 32.631791 23.122689 18.689391 90.000000 90.000000 89.180000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.58700000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.41300000 Tl NPT= 781 R0=.000005000 RMT= 2.00000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.21600000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.78400000 Tl NPT= 781 R0=.000005000 RMT= 2.00000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.89700000 Y=0.51500000 Z=0.24900000 MULT= 4 ISPLIT=15 -3: X=0.10300000 Y=0.48500000 Z=0.75100000 -3: X=0.10300000 Y=0.98500000 Z=0.24900000 -3: X=0.89700000 Y=0.01500000 Z=0.75100000 Tl NPT= 781 R0=.000005000 RMT= 2.00000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.66000000 Y=0.02500000 Z=0.34800000 MULT= 4 ISPLIT=15 -4: X=0.34000000 Y=0.97500000 Z=0.65200000 -4: X=0.34000000 Y=0.47500000 Z=0.34800000 -4: X=0.66000000 Y=0.52500000 Z=0.65200000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.79400000 Y=0.12800000 Z=0.32200000 MULT= 4 ISPLIT=15 -5: X=0.20600000 Y=0.87200000 Z=0.67800000 -5: X=0.20600000 Y=0.37200000 Z=0.32200000 -5: X=0.79400000 Y=0.62800000 Z=0.67800000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.71000000 Y=0.08100000 Z=0.10600000 MULT= 4 ISPLIT=15 -6: X=0.29000000 Y=0.91900000 Z=0.89400000 -6: X=0.29000000 Y=0.41900000 Z=0.10600000 -6: X=0.71000000 Y=0.58100000 Z=0.89400000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.84000000 Y=0.17200000 Z=0.08400000 MULT= 4 ISPLIT=15 -7: X=0.16000000 Y=0.82800000 Z=0.91600000 -7: X=0.16000000 Y=0.32800000 Z=0.08400000 -7: X=0.84000000 Y=0.67200000 Z=0.91600000 Se NPT= 781 R0=.000050000 RMT= 2.00000 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=0.74400000 Y=0.43000000 Z=0.05100000 MULT= 4 ISPLIT=15 -8: X=0.25600000 Y=0.57000000 Z=0.94900000 -8: X=0.25600000 Y=0.07000000 Z=0.05100000 -8: X=0.74400000 Y=0.93000000 Z=0.94900000 Se NPT= 781 R0=.000050000 RMT= 2.00000 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=0.66800000 Y=0.22300000 Z=0.27500000 MULT= 4 ISPLIT=15 -9: X=0.33200000 Y=0.77700000 Z=0.72500000 -9: X=0.33200000 Y=0.27700000 Z=0.27500000 -9: X=0.66800000 Y=0.72300000 Z=0.72500000 Se NPT= 781 R0=.000050000 RMT= 2.00000 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 -10: X=0.91700000 Y=0.02200000 Z=0.36400000 MULT= 4 ISPLIT=15 -10: X=0.08300000 Y=0.97800000 Z=0.63600000 -10: X=0.08300000 Y=0.47800000 Z=0.36400000 -10: X=0.91700000 Y=0.52200000 Z=0.63600000 Se NPT= 781 R0=.000050000 RMT= 2.00000 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 -11: X=0.53600000 Y=0.08300000 Z=0.47500000 MULT= 4 ISPLIT=15 -11: X=0.46400000 Y=0.91700000 Z=0.52500000 -11: X=0.46400000 Y=0.41700000 Z=0.47500000 -11: X=0.53600000 Y=0.58300000 Z=0.52500000 Se NPT= 781 R0=.000050000 RMT= 2.00000 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 -12: X=0.84000000 Y=0.32800000 Z=0.42400000 MULT= 4 ISPLIT=15 -12: X=0.16000000 Y=0.67200000 Z=0.57600000 -12: X=0.16000000 Y=0.17200000 Z=0.42400000 -12: X=0.84000000 Y=0.82800000 Z=0.57600000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000