H LATTICE,NONEQUIV.ATOMS 2 154 P3221 MODE OF CALC=RELA unit=bohr 7.832915 7.832915 17.944839 90.000000 90.000000120.000000 ATOM -1: X=0.28020000 Y=0.00000000 Z=0.33333333 MULT= 6 ISPLIT= 8 -1: X=0.00000000 Y=0.28020000 Z=0.00000000 -1: X=0.00000000 Y=0.28020000 Z=0.66666667 -1: X=0.71980000 Y=0.71980000 Z=0.66666666 -1: X=0.71980000 Y=0.71980000 Z=0.33333334 -1: X=0.28020000 Y=0.00000000 Z=0.00000000 Hg NPT= 781 R0=.000005000 RMT= 1.89 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=0.51110000 Y=0.00000000 Z=0.83333333 MULT= 6 ISPLIT= 8 -2: X=0.00000000 Y=0.51110000 Z=0.50000000 -2: X=0.00000000 Y=0.51110000 Z=0.16666667 -2: X=0.48890000 Y=0.48890000 Z=0.16666666 -2: X=0.48890000 Y=0.48890000 Z=0.83333334 -2: X=0.51110000 Y=0.00000000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 1.52 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000