P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 16.649243 10.068650 13.460897 90.000000 90.000000 90.000000 ATOM -1: X=0.20970000 Y=0.25000000 Z=0.71637000 MULT= 4 ISPLIT= 8 -1: X=0.79030000 Y=0.75000000 Z=0.28363000 -1: X=0.70970000 Y=0.25000000 Z=0.78363000 -1: X=0.29030000 Y=0.75000000 Z=0.21637000 Sn NPT= 781 R0=.000010000 RMT= 2.28 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.07820000 Y=0.25000000 Z=0.18060000 MULT= 4 ISPLIT= 8 -2: X=0.92180000 Y=0.75000000 Z=0.81940000 -2: X=0.57820000 Y=0.25000000 Z=0.31940000 -2: X=0.42180000 Y=0.75000000 Z=0.68060000 S NPT= 781 R0=.000100000 RMT= 1.32 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.42640000 Y=0.25000000 Z=0.39510000 MULT= 4 ISPLIT= 8 -3: X=0.57360000 Y=0.75000000 Z=0.60490000 -3: X=0.92640000 Y=0.25000000 Z=0.10490000 -3: X=0.07360000 Y=0.75000000 Z=0.89510000 O NPT= 781 R0=.000100000 RMT= 1.39 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.19560000 Y=0.25000000 Z=0.03230000 MULT= 4 ISPLIT= 8 -4: X=0.80440000 Y=0.75000000 Z=0.96770000 -4: X=0.69560000 Y=0.25000000 Z=0.46770000 -4: X=0.30440000 Y=0.75000000 Z=0.53230000 O NPT= 781 R0=.000100000 RMT= 1.39 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.10280000 Y=0.02390000 Z=0.29820000 MULT= 8 ISPLIT= 8 -5: X=0.89720000 Y=0.97610000 Z=0.70180000 -5: X=0.60280000 Y=0.02390000 Z=0.20180000 -5: X=0.39720000 Y=0.97610000 Z=0.79820000 -5: X=0.39720000 Y=0.52390000 Z=0.79820000 -5: X=0.60280000 Y=0.47610000 Z=0.20180000 -5: X=0.89720000 Y=0.52390000 Z=0.70180000 -5: X=0.10280000 Y=0.47610000 Z=0.29820000 O NPT= 781 R0=.000100000 RMT= 1.39 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000