P LATTICE,NONEQUIV.ATOMS 9 57 Pbcm MODE OF CALC=RELA unit=bohr 18.878364 36.339434 15.590241 90.000000 90.000000 90.000000 ATOM -1: X=0.37000000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.63000000 Y=0.75000000 Z=0.00000000 -1: X=0.37000000 Y=0.25000000 Z=0.50000000 -1: X=0.63000000 Y=0.75000000 Z=0.50000000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.30100000 Y=0.52700000 Z=0.06500000 MULT= 8 ISPLIT= 8 -2: X=0.69900000 Y=0.47300000 Z=0.93500000 -2: X=0.30100000 Y=0.52700000 Z=0.43500000 -2: X=0.69900000 Y=0.47300000 Z=0.56500000 -2: X=0.69900000 Y=0.02700000 Z=0.06500000 -2: X=0.30100000 Y=0.97300000 Z=0.93500000 -2: X=0.69900000 Y=0.02700000 Z=0.43500000 -2: X=0.30100000 Y=0.97300000 Z=0.56500000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 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 -3: X=0.17900000 Y=0.38100000 Z=0.07100000 MULT= 8 ISPLIT= 8 -3: X=0.82100000 Y=0.61900000 Z=0.92900000 -3: X=0.17900000 Y=0.38100000 Z=0.42900000 -3: X=0.82100000 Y=0.61900000 Z=0.57100000 -3: X=0.82100000 Y=0.88100000 Z=0.07100000 -3: X=0.17900000 Y=0.11900000 Z=0.92900000 -3: X=0.82100000 Y=0.88100000 Z=0.42900000 -3: X=0.17900000 Y=0.11900000 Z=0.57100000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 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 -4: X=0.12600000 Y=0.64000000 Z=0.57100000 MULT= 8 ISPLIT= 8 -4: X=0.87400000 Y=0.36000000 Z=0.42900000 -4: X=0.12600000 Y=0.64000000 Z=0.92900000 -4: X=0.87400000 Y=0.36000000 Z=0.07100000 -4: X=0.87400000 Y=0.14000000 Z=0.57100000 -4: X=0.12600000 Y=0.86000000 Z=0.42900000 -4: X=0.87400000 Y=0.14000000 Z=0.92900000 -4: X=0.12600000 Y=0.86000000 Z=0.07100000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 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 -5: X=0.05900000 Y=0.22000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -5: X=0.94100000 Y=0.78000000 Z=0.75000000 -5: X=0.94100000 Y=0.72000000 Z=0.25000000 -5: X=0.05900000 Y=0.28000000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.03800000 Y=0.01700000 Z=0.25000000 MULT= 4 ISPLIT= 8 -6: X=0.96200000 Y=0.98300000 Z=0.75000000 -6: X=0.96200000 Y=0.51700000 Z=0.25000000 -6: X=0.03800000 Y=0.48300000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.67400000 Y=0.21000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -7: X=0.32600000 Y=0.79000000 Z=0.75000000 -7: X=0.32600000 Y=0.71000000 Z=0.25000000 -7: X=0.67400000 Y=0.29000000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.50900000 Y=0.39800000 Z=0.25000000 MULT= 4 ISPLIT= 8 -8: X=0.49100000 Y=0.60200000 Z=0.75000000 -8: X=0.49100000 Y=0.89800000 Z=0.25000000 -8: X=0.50900000 Y=0.10200000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.39600000 Y=0.08300000 Z=0.25000000 MULT= 4 ISPLIT= 8 -9: X=0.60400000 Y=0.91700000 Z=0.75000000 -9: X=0.60400000 Y=0.58300000 Z=0.25000000 -9: X=0.39600000 Y=0.41700000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000