B LATTICE,NONEQUIV.ATOMS 4 140 I4/mcm MODE OF CALC=RELA unit=bohr 16.072877 16.072877 28.940400 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18080000 Y=0.68080000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.81920000 Y=0.31920000 Z=0.00000000 -2: X=0.31920000 Y=0.18080000 Z=0.00000000 -2: X=0.68080000 Y=0.81920000 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 -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.65960000 Y=0.15960000 Z=0.12800000 MULT= 8 ISPLIT= 8 -4: X=0.34040000 Y=0.84040000 Z=0.87200000 -4: X=0.84040000 Y=0.65960000 Z=0.12800000 -4: X=0.15960000 Y=0.34040000 Z=0.87200000 -4: X=0.34040000 Y=0.84040000 Z=0.12800000 -4: X=0.65960000 Y=0.15960000 Z=0.87200000 -4: X=0.15960000 Y=0.34040000 Z=0.12800000 -4: X=0.84040000 Y=0.65960000 Z=0.87200000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000