P LATTICE,NONEQUIV.ATOMS 8 58 Pnnm MODE OF CALC=RELA unit=bohr 18.156867 26.779120 8.828612 90.000000 90.000000 90.000000 ATOM -1: X=0.19717000 Y=0.00202000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.80283000 Y=0.99798000 Z=0.00000000 -1: X=0.30283000 Y=0.50202000 Z=0.50000000 -1: X=0.69717000 Y=0.49798000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.27877000 Y=0.37394000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.72123000 Y=0.62606000 Z=0.00000000 -2: X=0.22123000 Y=0.87394000 Z=0.50000000 -2: X=0.77877000 Y=0.12606000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.28219000 Y=0.63393000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.71781000 Y=0.36607000 Z=0.00000000 -3: X=0.21781000 Y=0.13393000 Z=0.50000000 -3: X=0.78219000 Y=0.86607000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.37617000 Y=0.15900000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.62383000 Y=0.84100000 Z=0.00000000 -4: X=0.12383000 Y=0.65900000 Z=0.50000000 -4: X=0.87617000 Y=0.34100000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.65512000 Y=0.17287000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.34488000 Y=0.82713000 Z=0.00000000 -5: X=0.84488000 Y=0.67287000 Z=0.50000000 -5: X=0.15512000 Y=0.32713000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 2.46 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -6: X=0.50000000 Y=0.50000000 Z=0.00000000 Sn NPT= 781 R0=.000010000 RMT= 2.46 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00467000 Y=0.19628000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.99533000 Y=0.80372000 Z=0.00000000 -7: X=0.49533000 Y=0.69628000 Z=0.50000000 -7: X=0.50467000 Y=0.30372000 Z=0.50000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -8: X=0.50000000 Y=0.00000000 Z=0.50000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000