H LATTICE,NONEQUIV.ATOMS 2 152 P3121 MODE OF CALC=RELA unit=bohr 6.759550 6.759550 16.404713 90.000000 90.000000120.000000 ATOM -1: X=0.25500000 Y=0.00000000 Z=0.33333333 MULT= 3 ISPLIT= 8 -1: X=0.00000000 Y=0.25500000 Z=0.66666666 -1: X=0.74500000 Y=0.74500000 Z=0.00000000 Hg NPT= 781 R0=.000005000 RMT= 2.10 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.54000000 Y=0.00000000 Z=0.83333333 MULT= 3 ISPLIT= 8 -2: X=0.00000000 Y=0.54000000 Z=0.16666666 -2: X=0.46000000 Y=0.46000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.72 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000