B LATTICE,NONEQUIV.ATOMS 6 108 I4cm MODE OF CALC=RELA unit=bohr 16.376367 16.376367 29.198158 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25580000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.75580000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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=0.00570000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.00000000 Z=0.50570000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.00000000 Z=0.24860000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.24860000 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 -4: X=0.17940000 Y=0.67940000 Z=0.36690000 MULT= 4 ISPLIT= 8 -4: X=0.32060000 Y=0.17940000 Z=0.36690000 -4: X=0.82060000 Y=0.32060000 Z=0.36690000 -4: X=0.67940000 Y=0.82060000 Z=0.36690000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.67340000 Y=0.17340000 Z=0.14150000 MULT= 4 ISPLIT= 8 -5: X=0.82660000 Y=0.67340000 Z=0.14150000 -5: X=0.32660000 Y=0.82660000 Z=0.14150000 -5: X=0.17340000 Y=0.32660000 Z=0.14150000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.50000000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000