P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 11.576462 8.248655 19.154264 90.000000 90.000000 90.000000 ATOM -1: X=0.28780000 Y=0.25000000 Z=0.58610000 MULT= 4 ISPLIT= 8 -1: X=0.71220000 Y=0.75000000 Z=0.41390000 -1: X=0.78780000 Y=0.25000000 Z=0.91390000 -1: X=0.21220000 Y=0.75000000 Z=0.08610000 Sn NPT= 781 R0=.000010000 RMT= 2.15 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=0.10530000 Y=0.25000000 Z=0.36380000 MULT= 4 ISPLIT= 8 -2: X=0.89470000 Y=0.75000000 Z=0.63620000 -2: X=0.60530000 Y=0.25000000 Z=0.13620000 -2: X=0.39470000 Y=0.75000000 Z=0.86380000 Cl NPT= 781 R0=.000100000 RMT= 2.19 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=0.09730000 Y=0.25000000 Z=0.01950000 MULT= 4 ISPLIT= 8 -3: X=0.90270000 Y=0.75000000 Z=0.98050000 -3: X=0.59730000 Y=0.25000000 Z=0.48050000 -3: X=0.40270000 Y=0.75000000 Z=0.51950000 F NPT= 781 R0=.000100000 RMT= 1.94 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000