H LATTICE,NONEQUIV.ATOMS 10 150 P321 MODE OF CALC=RELA unit=bohr 21.580672 21.580672 8.981868 90.000000 90.000000120.000000 ATOM -1: X=0.67312000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -1: X=0.00000000 Y=0.67312000 Z=0.00000000 -1: X=0.32688000 Y=0.32688000 Z=0.00000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.49011000 Y=0.14914000 Z=0.39790000 MULT= 6 ISPLIT= 8 -2: X=0.85086000 Y=0.34097000 Z=0.39790000 -2: X=0.14914000 Y=0.49011000 Z=0.60210000 -2: X=0.65903000 Y=0.50989000 Z=0.39790000 -2: X=0.50989000 Y=0.65903000 Z=0.60210000 -2: X=0.34097000 Y=0.85086000 Z=0.60210000 Ge NPT= 781 R0=.000050000 RMT= 1.72 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.17988000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -3: X=0.00000000 Y=0.17988000 Z=0.50000000 -3: X=0.82012000 Y=0.82012000 Z=0.50000000 Ge NPT= 781 R0=.000050000 RMT= 1.72 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.11170000 MULT= 2 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.88830000 Ge NPT= 781 R0=.000050000 RMT= 1.72 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ge NPT= 781 R0=.000050000 RMT= 1.72 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.09330000 Y=0.15480000 Z=0.23800000 MULT= 6 ISPLIT= 8 -6: X=0.84520000 Y=0.93850000 Z=0.23800000 -6: X=0.15480000 Y=0.09330000 Z=0.76200000 -6: X=0.06150000 Y=0.90670000 Z=0.23800000 -6: X=0.90670000 Y=0.06150000 Z=0.76200000 -6: X=0.93850000 Y=0.84520000 Z=0.76200000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.32490000 Y=0.10820000 Z=0.29500000 MULT= 6 ISPLIT= 8 -7: X=0.89180000 Y=0.21670000 Z=0.29500000 -7: X=0.10820000 Y=0.32490000 Z=0.70500000 -7: X=0.78330000 Y=0.67510000 Z=0.29500000 -7: X=0.67510000 Y=0.78330000 Z=0.70500000 -7: X=0.21670000 Y=0.89180000 Z=0.70500000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.26310000 Y=0.51200000 Z=0.33600000 MULT= 6 ISPLIT= 8 -8: X=0.48800000 Y=0.75110000 Z=0.33600000 -8: X=0.51200000 Y=0.26310000 Z=0.66400000 -8: X=0.24890000 Y=0.73690000 Z=0.33600000 -8: X=0.73690000 Y=0.24890000 Z=0.66400000 -8: X=0.75110000 Y=0.48800000 Z=0.66400000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.60180000 Y=0.18070000 Z=0.11800000 MULT= 6 ISPLIT= 8 -9: X=0.81930000 Y=0.42110000 Z=0.11800000 -9: X=0.18070000 Y=0.60180000 Z=0.88200000 -9: X=0.57890000 Y=0.39820000 Z=0.11800000 -9: X=0.39820000 Y=0.57890000 Z=0.88200000 -9: X=0.42110000 Y=0.81930000 Z=0.88200000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.48820000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -10: X=0.00000000 Y=0.48820000 Z=0.50000000 -10: X=0.51180000 Y=0.51180000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000