B LATTICE,NONEQUIV.ATOMS 4 140 I4/mcm MODE OF CALC=RELA unit=bohr 15.791307 15.791307 27.128530 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 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.17220000 Y=0.67220000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.82780000 Y=0.32780000 Z=0.00000000 -2: X=0.32780000 Y=0.17220000 Z=0.00000000 -2: X=0.67220000 Y=0.82780000 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=0.66180000 Y=0.16180000 Z=0.13730000 MULT= 8 ISPLIT= 8 -4: X=0.33820000 Y=0.83820000 Z=0.86270000 -4: X=0.83820000 Y=0.66180000 Z=0.13730000 -4: X=0.16180000 Y=0.33820000 Z=0.86270000 -4: X=0.33820000 Y=0.83820000 Z=0.13730000 -4: X=0.66180000 Y=0.16180000 Z=0.86270000 -4: X=0.16180000 Y=0.33820000 Z=0.13730000 -4: X=0.83820000 Y=0.66180000 Z=0.86270000 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