P LATTICE,NONEQUIV.ATOMS 5 14 P21/n MODE OF CALC=RELA unit=bohr 21.365811 9.562014 9.562014 90.000000 90.000000116.562000 ATOM -1: X=0.33600000 Y=0.33200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.66400000 Y=0.66800000 Z=0.00000000 -1: X=0.16400000 Y=0.16800000 Z=0.50000000 -1: X=0.83600000 Y=0.83200000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 1.77 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 1.81 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 -3: X=0.00800000 Y=0.26800000 Z=0.74800000 MULT= 4 ISPLIT= 8 -3: X=0.99200000 Y=0.73200000 Z=0.25200000 -3: X=0.49200000 Y=0.23200000 Z=0.24800000 -3: X=0.50800000 Y=0.76800000 Z=0.75200000 F NPT= 781 R0=.000100000 RMT= 1.37 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.14300000 Y=0.32900000 Z=0.16700000 MULT= 4 ISPLIT= 8 -4: X=0.85700000 Y=0.67100000 Z=0.83300000 -4: X=0.35700000 Y=0.17100000 Z=0.66700000 -4: X=0.64300000 Y=0.82900000 Z=0.33300000 F NPT= 781 R0=.000100000 RMT= 1.37 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.35500000 Y=0.03600000 Z=0.31700000 MULT= 4 ISPLIT= 8 -5: X=0.64500000 Y=0.96400000 Z=0.68300000 -5: X=0.14500000 Y=0.46400000 Z=0.81700000 -5: X=0.85500000 Y=0.53600000 Z=0.18300000 F NPT= 781 R0=.000100000 RMT= 1.37 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000