P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.530439 8.570475 15.025212 90.000000 90.000000 90.000000 ATOM -1: X=0.00921000 Y=0.25000000 Z=0.69878000 MULT= 4 ISPLIT= 8 -1: X=0.99079000 Y=0.75000000 Z=0.30122000 -1: X=0.50921000 Y=0.25000000 Z=0.80122000 -1: X=0.49079000 Y=0.75000000 Z=0.19878000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.28552000 Y=0.25000000 Z=0.41036000 MULT= 4 ISPLIT= 8 -2: X=0.71448000 Y=0.75000000 Z=0.58964000 -2: X=0.78552000 Y=0.25000000 Z=0.08964000 -2: X=0.21448000 Y=0.75000000 Z=0.91036000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.18164000 Y=0.25000000 Z=0.08452000 MULT= 4 ISPLIT= 8 -3: X=0.81836000 Y=0.75000000 Z=0.91548000 -3: X=0.68164000 Y=0.25000000 Z=0.41548000 -3: X=0.31836000 Y=0.75000000 Z=0.58452000 Sn NPT= 781 R0=.000010000 RMT= 2.44 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000