P LATTICE,NONEQUIV.ATOMS 3 127 P4/mbm MODE OF CALC=RELA unit=bohr 19.415046 19.415046 5.905394 90.000000 90.000000 90.000000 ATOM -1: X=0.06760000 Y=0.20460000 Z=0.00000000 MULT= 8 ISPLIT= 8 -1: X=0.93240000 Y=0.79540000 Z=0.00000000 -1: X=0.79540000 Y=0.06760000 Z=0.00000000 -1: X=0.20460000 Y=0.93240000 Z=0.00000000 -1: X=0.43240000 Y=0.70460000 Z=0.00000000 -1: X=0.56760000 Y=0.29540000 Z=0.00000000 -1: X=0.29540000 Y=0.43240000 Z=0.00000000 -1: X=0.70460000 Y=0.56760000 Z=0.00000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 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 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.17200000 Y=0.67200000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.82800000 Y=0.32800000 Z=0.50000000 -3: X=0.32800000 Y=0.17200000 Z=0.50000000 -3: X=0.67200000 Y=0.82800000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 2.28 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000