B LATTICE,NONEQUIV.ATOMS 4 140 I4/mcm MODE OF CALC=RELA unit=bohr 19.919603 19.919603 9.709413 90.000000 90.000000 90.000000 ATOM -1: X=0.07038000 Y=0.21346000 Z=0.00000000 MULT= 8 ISPLIT= 8 -1: X=0.92962000 Y=0.78654000 Z=0.00000000 -1: X=0.78654000 Y=0.07038000 Z=0.00000000 -1: X=0.21346000 Y=0.92962000 Z=0.00000000 -1: X=0.92962000 Y=0.21346000 Z=0.50000000 -1: X=0.07038000 Y=0.78654000 Z=0.50000000 -1: X=0.78654000 Y=0.92962000 Z=0.50000000 -1: X=0.21346000 Y=0.07038000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 2.41 Z: 41.00000 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=0.25000000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.50000000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 2.41 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16830000 Y=0.66830000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.83170000 Y=0.33170000 Z=0.00000000 -3: X=0.33170000 Y=0.16830000 Z=0.00000000 -3: X=0.66830000 Y=0.83170000 Z=0.00000000 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=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.00000000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 2.21 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000