P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 24.143141 11.311901 8.188183 90.000000 90.000000 90.000000 ATOM -1: X=0.12630000 Y=0.25000000 Z=0.04680000 MULT= 4 ISPLIT= 8 -1: X=0.87370000 Y=0.75000000 Z=0.95320000 -1: X=0.62630000 Y=0.25000000 Z=0.45320000 -1: X=0.37370000 Y=0.75000000 Z=0.54680000 Hg NPT= 781 R0=.000005000 RMT= 2.35 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.26830000 Y=0.25000000 Z=0.36980000 MULT= 4 ISPLIT= 8 -2: X=0.73170000 Y=0.75000000 Z=0.63020000 -2: X=0.76830000 Y=0.25000000 Z=0.13020000 -2: X=0.23170000 Y=0.75000000 Z=0.86980000 Cl NPT= 781 R0=.000100000 RMT= 1.92 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.48810000 Y=0.25000000 Z=0.78370000 MULT= 4 ISPLIT= 8 -3: X=0.51190000 Y=0.75000000 Z=0.21630000 -3: X=0.98810000 Y=0.25000000 Z=0.71630000 -3: X=0.01190000 Y=0.75000000 Z=0.28370000 Cl NPT= 781 R0=.000100000 RMT= 1.92 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000