P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 10.847028 19.539768 13.492645 90.000000 90.000000 90.000000 ATOM -1: X=0.23300000 Y=0.25000000 Z=0.66300000 MULT= 4 ISPLIT= 8 -1: X=0.76700000 Y=0.75000000 Z=0.33700000 -1: X=0.73300000 Y=0.25000000 Z=0.83700000 -1: X=0.26700000 Y=0.75000000 Z=0.16300000 Sn NPT= 781 R0=.000010000 RMT= 1.91 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=0.26600000 Y=0.08800000 Z=0.11300000 MULT= 8 ISPLIT= 8 -2: X=0.73400000 Y=0.91200000 Z=0.88700000 -2: X=0.76600000 Y=0.08800000 Z=0.38700000 -2: X=0.23400000 Y=0.91200000 Z=0.61300000 -2: X=0.23400000 Y=0.58800000 Z=0.61300000 -2: X=0.76600000 Y=0.41200000 Z=0.38700000 -2: X=0.73400000 Y=0.58800000 Z=0.88700000 -2: X=0.26600000 Y=0.41200000 Z=0.11300000 K NPT= 781 R0=.000050000 RMT= 2.49 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.19000000 Y=0.25000000 Z=0.40000000 MULT= 4 ISPLIT= 8 -3: X=0.81000000 Y=0.75000000 Z=0.60000000 -3: X=0.69000000 Y=0.25000000 Z=0.10000000 -3: X=0.31000000 Y=0.75000000 Z=0.90000000 O NPT= 781 R0=.000100000 RMT= 1.65 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=0.02000000 Y=0.61300000 Z=0.23000000 MULT= 8 ISPLIT= 8 -4: X=0.98000000 Y=0.38700000 Z=0.77000000 -4: X=0.52000000 Y=0.61300000 Z=0.27000000 -4: X=0.48000000 Y=0.38700000 Z=0.73000000 -4: X=0.48000000 Y=0.11300000 Z=0.73000000 -4: X=0.52000000 Y=0.88700000 Z=0.27000000 -4: X=0.98000000 Y=0.11300000 Z=0.77000000 -4: X=0.02000000 Y=0.88700000 Z=0.23000000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000