P LATTICE,NONEQUIV.ATOMS 4 60 Pbcn MODE OF CALC=RELA unit=bohr 9.885157 23.954168 9.405167 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.16820000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.83180000 Z=0.75000000 -1: X=0.50000000 Y=0.66820000 Z=0.25000000 -1: X=0.50000000 Y=0.33180000 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.20 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.42800000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.57200000 Z=0.75000000 -2: X=0.50000000 Y=0.92800000 Z=0.25000000 -2: X=0.50000000 Y=0.07200000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 1.92 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.29900000 Y=0.04400000 Z=0.07000000 MULT= 8 ISPLIT= 8 -3: X=0.70100000 Y=0.95600000 Z=0.93000000 -3: X=0.79900000 Y=0.54400000 Z=0.43000000 -3: X=0.20100000 Y=0.45600000 Z=0.57000000 -3: X=0.20100000 Y=0.54400000 Z=0.07000000 -3: X=0.79900000 Y=0.45600000 Z=0.93000000 -3: X=0.70100000 Y=0.04400000 Z=0.43000000 -3: X=0.29900000 Y=0.95600000 Z=0.57000000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.22400000 Y=0.32200000 Z=0.11900000 MULT= 8 ISPLIT= 8 -4: X=0.77600000 Y=0.67800000 Z=0.88100000 -4: X=0.72400000 Y=0.82200000 Z=0.38100000 -4: X=0.27600000 Y=0.17800000 Z=0.61900000 -4: X=0.27600000 Y=0.82200000 Z=0.11900000 -4: X=0.72400000 Y=0.17800000 Z=0.88100000 -4: X=0.77600000 Y=0.32200000 Z=0.38100000 -4: X=0.22400000 Y=0.67800000 Z=0.61900000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000