P LATTICE,NONEQUIV.ATOMS 4 127 P4/mbm MODE OF CALC=RELA unit=bohr 12.413044 12.413044 16.137505 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 2.13 Z: 3.00000 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=0.32180000 MULT= 4 ISPLIT=-2 -2: X=0.00000000 Y=0.00000000 Z=0.67820000 -2: X=0.50000000 Y=0.50000000 Z=0.32180000 -2: X=0.50000000 Y=0.50000000 Z=0.67820000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.65880000 Y=0.15880000 Z=0.17860000 MULT= 8 ISPLIT= 8 -3: X=0.34120000 Y=0.84120000 Z=0.82140000 -3: X=0.84120000 Y=0.65880000 Z=0.17860000 -3: X=0.15880000 Y=0.34120000 Z=0.82140000 -3: X=0.34120000 Y=0.84120000 Z=0.17860000 -3: X=0.65880000 Y=0.15880000 Z=0.82140000 -3: X=0.15880000 Y=0.34120000 Z=0.17860000 -3: X=0.84120000 Y=0.65880000 Z=0.82140000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.16310000 Y=0.66310000 Z=0.50000000 MULT= 4 ISPLIT= 8 -4: X=0.83690000 Y=0.33690000 Z=0.50000000 -4: X=0.33690000 Y=0.16310000 Z=0.50000000 -4: X=0.66310000 Y=0.83690000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000