H LATTICE,NONEQUIV.ATOMS 9 158 P3c1 MODE OF CALC=RELA unit=bohr 17.746229 17.746229 19.566224 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.49836000 MULT= 2 ISPLIT= 4 -1: X=0.33333333 Y=0.66666667 Z=0.99836000 Hg NPT= 781 R0=.000005000 RMT= 2.20 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.07804000 Y=0.29977000 Z=0.09561000 MULT= 6 ISPLIT= 8 -2: X=0.70023000 Y=0.77827000 Z=0.09561000 -2: X=0.70023000 Y=0.92196000 Z=0.59561000 -2: X=0.22173000 Y=0.92196000 Z=0.09561000 -2: X=0.07804000 Y=0.77827000 Z=0.59561000 -2: X=0.22173000 Y=0.29977000 Z=0.59561000 Se NPT= 781 R0=.000050000 RMT= 1.43 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 -3: X=0.00000000 Y=0.00000000 Z=0.34660000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.84660000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.42850000 Y=0.40590000 Z=0.38470000 MULT= 6 ISPLIT= 8 -4: X=0.59410000 Y=0.02260000 Z=0.38470000 -4: X=0.59410000 Y=0.57150000 Z=0.88470000 -4: X=0.97740000 Y=0.57150000 Z=0.38470000 -4: X=0.42850000 Y=0.02260000 Z=0.88470000 -4: X=0.97740000 Y=0.40590000 Z=0.88470000 Cl NPT= 781 R0=.000100000 RMT= 1.29 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=0.13140000 Y=0.21920000 Z=0.00360000 MULT= 6 ISPLIT= 8 -5: X=0.78080000 Y=0.91220000 Z=0.00360000 -5: X=0.78080000 Y=0.86860000 Z=0.50360000 -5: X=0.08780000 Y=0.86860000 Z=0.00360000 -5: X=0.13140000 Y=0.91220000 Z=0.50360000 -5: X=0.08780000 Y=0.21920000 Z=0.50360000 Cl NPT= 781 R0=.000100000 RMT= 1.29 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=0.21420000 Y=0.46620000 Z=0.12890000 MULT= 6 ISPLIT= 8 -6: X=0.53380000 Y=0.74800000 Z=0.12890000 -6: X=0.53380000 Y=0.78580000 Z=0.62890000 -6: X=0.25200000 Y=0.78580000 Z=0.12890000 -6: X=0.21420000 Y=0.74800000 Z=0.62890000 -6: X=0.25200000 Y=0.46620000 Z=0.62890000 Cl NPT= 781 R0=.000100000 RMT= 1.29 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=0.00190000 Y=0.20720000 Z=0.21190000 MULT= 6 ISPLIT= 8 -7: X=0.79280000 Y=0.79470000 Z=0.21190000 -7: X=0.79280000 Y=0.99810000 Z=0.71190000 -7: X=0.20530000 Y=0.99810000 Z=0.21190000 -7: X=0.00190000 Y=0.79470000 Z=0.71190000 -7: X=0.20530000 Y=0.20720000 Z=0.71190000 Cl NPT= 781 R0=.000100000 RMT= 1.29 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=0.11350000 Y=0.53730000 Z=0.38520000 MULT= 6 ISPLIT= 8 -8: X=0.46270000 Y=0.57620000 Z=0.38520000 -8: X=0.46270000 Y=0.88650000 Z=0.88520000 -8: X=0.42380000 Y=0.88650000 Z=0.38520000 -8: X=0.11350000 Y=0.57620000 Z=0.88520000 -8: X=0.42380000 Y=0.53730000 Z=0.88520000 Cl NPT= 781 R0=.000100000 RMT= 1.29 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=0.40350000 Y=0.07360000 Z=0.01830000 MULT= 6 ISPLIT= 8 -9: X=0.92640000 Y=0.32990000 Z=0.01830000 -9: X=0.92640000 Y=0.59650000 Z=0.51830000 -9: X=0.67010000 Y=0.59650000 Z=0.01830000 -9: X=0.40350000 Y=0.32990000 Z=0.51830000 -9: X=0.67010000 Y=0.07360000 Z=0.51830000 S NPT= 781 R0=.000100000 RMT= 1.39 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000