P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 16.759981 7.082694 26.495850 90.000000 90.000000 90.000000 ATOM -1: X=0.16575000 Y=0.25000000 Z=0.44809000 MULT= 4 ISPLIT= 8 -1: X=0.83425000 Y=0.75000000 Z=0.55191000 -1: X=0.66575000 Y=0.25000000 Z=0.05191000 -1: X=0.33425000 Y=0.75000000 Z=0.94809000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 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=0.01379000 Y=0.25000000 Z=0.83003000 MULT= 4 ISPLIT= 8 -2: X=0.98621000 Y=0.75000000 Z=0.16997000 -2: X=0.51379000 Y=0.25000000 Z=0.66997000 -2: X=0.48621000 Y=0.75000000 Z=0.33003000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 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 -3: X=0.01251000 Y=0.25000000 Z=0.60881000 MULT= 4 ISPLIT= 8 -3: X=0.98749000 Y=0.75000000 Z=0.39119000 -3: X=0.51251000 Y=0.25000000 Z=0.89119000 -3: X=0.48749000 Y=0.75000000 Z=0.10881000 S NPT= 781 R0=.000100000 RMT= 2.12 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 -4: X=0.16239000 Y=0.25000000 Z=0.00589000 MULT= 4 ISPLIT= 8 -4: X=0.83761000 Y=0.75000000 Z=0.99411000 -4: X=0.66239000 Y=0.25000000 Z=0.49411000 -4: X=0.33761000 Y=0.75000000 Z=0.50589000 S NPT= 781 R0=.000100000 RMT= 2.12 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 -5: X=0.28511000 Y=0.25000000 Z=0.28623000 MULT= 4 ISPLIT= 8 -5: X=0.71489000 Y=0.75000000 Z=0.71377000 -5: X=0.78511000 Y=0.25000000 Z=0.21377000 -5: X=0.21489000 Y=0.75000000 Z=0.78623000 S NPT= 781 R0=.000100000 RMT= 2.12 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000