H LATTICE,NONEQUIV.ATOMS 9 174 P-6 MODE OF CALC=RELA unit=bohr 19.415613 19.415613 7.535283 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pb NPT= 781 R0=.000005000 RMT= 2.44 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=0.41586000 Y=0.10688000 Z=0.00000000 MULT= 3 ISPLIT= 8 -2: X=0.69102000 Y=0.58414000 Z=0.00000000 -2: X=0.89312000 Y=0.30898000 Z=0.00000000 Pb NPT= 781 R0=.000005000 RMT= 2.44 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=0.28668000 Y=0.40071000 Z=0.50000000 MULT= 3 ISPLIT= 8 -3: X=0.11403000 Y=0.71332000 Z=0.50000000 -3: X=0.59929000 Y=0.88597000 Z=0.50000000 Pb NPT= 781 R0=.000005000 RMT= 2.44 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=0.66666667 Y=0.33333333 Z=0.50000000 MULT= 1 ISPLIT= 4 Cl NPT= 781 R0=.000100000 RMT= 2.50000 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 -5: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 1 ISPLIT= 4 Cl NPT= 781 R0=.000100000 RMT= 2.50000 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 -6: X=0.03760000 Y=0.42700000 Z=0.50000000 MULT= 3 ISPLIT= 8 -6: X=0.38940000 Y=0.96240000 Z=0.50000000 -6: X=0.57300000 Y=0.61060000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 2.10 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.11160000 Y=0.27660000 Z=0.00000000 MULT= 3 ISPLIT= 8 -7: X=0.16500000 Y=0.88840000 Z=0.00000000 -7: X=0.72340000 Y=0.83500000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 2.10 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.42840000 Y=0.38240000 Z=0.00000000 MULT= 3 ISPLIT= 8 -8: X=0.95400000 Y=0.57160000 Z=0.00000000 -8: X=0.61760000 Y=0.04600000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 2.10 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.21000000 Y=0.12970000 Z=0.50000000 MULT= 3 ISPLIT= 8 -9: X=0.91970000 Y=0.79000000 Z=0.50000000 -9: X=0.87030000 Y=0.08030000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 2.10 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000