P LATTICE,NONEQUIV.ATOMS 9 57 Pbcm MODE OF CALC=RELA unit=bohr 20.700060 20.507119 25.028856 90.000000 90.000000 90.000000 ATOM -1: X=0.31942000 Y=0.59809000 Z=0.10084000 MULT= 8 ISPLIT= 8 -1: X=0.68058000 Y=0.40191000 Z=0.89916000 -1: X=0.31942000 Y=0.59809000 Z=0.39916000 -1: X=0.68058000 Y=0.40191000 Z=0.60084000 -1: X=0.68058000 Y=0.09809000 Z=0.10084000 -1: X=0.31942000 Y=0.90191000 Z=0.89916000 -1: X=0.68058000 Y=0.09809000 Z=0.39916000 -1: X=0.31942000 Y=0.90191000 Z=0.60084000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11431000 Y=0.62911000 Z=0.52268000 MULT= 8 ISPLIT= 8 -2: X=0.88569000 Y=0.37089000 Z=0.47732000 -2: X=0.11431000 Y=0.62911000 Z=0.97732000 -2: X=0.88569000 Y=0.37089000 Z=0.02268000 -2: X=0.88569000 Y=0.12911000 Z=0.52268000 -2: X=0.11431000 Y=0.87089000 Z=0.47732000 -2: X=0.88569000 Y=0.12911000 Z=0.97732000 -2: X=0.11431000 Y=0.87089000 Z=0.02268000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.51882000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.48118000 Y=0.75000000 Z=0.00000000 -3: X=0.51882000 Y=0.25000000 Z=0.50000000 -3: X=0.48118000 Y=0.75000000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.23464000 Y=0.76149000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.76536000 Y=0.23851000 Z=0.75000000 -4: X=0.76536000 Y=0.26149000 Z=0.25000000 -4: X=0.23464000 Y=0.73851000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.23864000 Y=0.20112000 Z=0.25000000 MULT= 4 ISPLIT= 8 -5: X=0.76136000 Y=0.79888000 Z=0.75000000 -5: X=0.76136000 Y=0.70112000 Z=0.25000000 -5: X=0.23864000 Y=0.29888000 Z=0.75000000 Zr NPT= 781 R0=.000010000 RMT= 2.40 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.06949000 Y=0.05560000 Z=0.25000000 MULT= 4 ISPLIT= 8 -6: X=0.93051000 Y=0.94440000 Z=0.75000000 -6: X=0.93051000 Y=0.55560000 Z=0.25000000 -6: X=0.06949000 Y=0.44440000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.17 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.41405000 Y=0.33840000 Z=0.25000000 MULT= 4 ISPLIT= 8 -7: X=0.58595000 Y=0.66160000 Z=0.75000000 -7: X=0.58595000 Y=0.83840000 Z=0.25000000 -7: X=0.41405000 Y=0.16160000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.17 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.14383000 Y=0.32914000 Z=0.11908000 MULT= 8 ISPLIT= 8 -8: X=0.85617000 Y=0.67086000 Z=0.88092000 -8: X=0.14383000 Y=0.32914000 Z=0.38092000 -8: X=0.85617000 Y=0.67086000 Z=0.61908000 -8: X=0.85617000 Y=0.82914000 Z=0.11908000 -8: X=0.14383000 Y=0.17086000 Z=0.88092000 -8: X=0.85617000 Y=0.82914000 Z=0.38092000 -8: X=0.14383000 Y=0.17086000 Z=0.61908000 Cl NPT= 781 R0=.000100000 RMT= 2.17 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.34349000 Y=0.07314000 Z=0.11986000 MULT= 8 ISPLIT= 8 -9: X=0.65651000 Y=0.92686000 Z=0.88014000 -9: X=0.34349000 Y=0.07314000 Z=0.38014000 -9: X=0.65651000 Y=0.92686000 Z=0.61986000 -9: X=0.65651000 Y=0.57314000 Z=0.11986000 -9: X=0.34349000 Y=0.42686000 Z=0.88014000 -9: X=0.65651000 Y=0.57314000 Z=0.38014000 -9: X=0.34349000 Y=0.42686000 Z=0.61986000 Cl NPT= 781 R0=.000100000 RMT= 2.17 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000