B LATTICE,NONEQUIV.ATOMS 6 108 I4cm MODE OF CALC=RELA unit=bohr 16.026767 16.026767 29.043201 90.000000 90.000000 90.000000 ATOM -1: X=0.18540000 Y=0.68540000 Z=0.36750000 MULT= 4 ISPLIT= 8 -1: X=0.31460000 Y=0.18540000 Z=0.36750000 -1: X=0.81460000 Y=0.31460000 Z=0.36750000 -1: X=0.68540000 Y=0.81460000 Z=0.36750000 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 -2: X=0.67760000 Y=0.17760000 Z=0.14220000 MULT= 4 ISPLIT= 8 -2: X=0.82240000 Y=0.67760000 Z=0.14220000 -2: X=0.32240000 Y=0.82240000 Z=0.14220000 -2: X=0.17760000 Y=0.32240000 Z=0.14220000 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 -3: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: 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 ATOM -4: X=0.50000000 Y=0.00000000 Z=0.25430000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.50000000 Z=0.25430000 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 -5: X=0.00000000 Y=0.00000000 Z=0.25830000 MULT= 2 ISPLIT=-2 -5: X=0.00000000 Y=0.00000000 Z=0.75830000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.00080000 MULT= 2 ISPLIT=-2 -6: X=0.00000000 Y=0.00000000 Z=0.50080000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000