CXZ LATTICE,NONEQUIV.ATOMS 3 15 B2/b MODE OF CALC=RELA unit=bohr 18.341682 14.134963 12.668724 90.000000 90.000000 70.256000 ATOM -1: X=0.68840000 Y=0.33960000 Z=0.39290000 MULT= 4 ISPLIT= 8 -1: X=0.31160000 Y=0.66040000 Z=0.60710000 -1: X=0.31160000 Y=0.16040000 Z=0.39290000 -1: X=0.68840000 Y=0.83960000 Z=0.60710000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.61950000 Y=0.06370000 Z=0.13530000 MULT= 4 ISPLIT= 8 -2: X=0.38050000 Y=0.93630000 Z=0.86470000 -2: X=0.38050000 Y=0.43630000 Z=0.13530000 -2: X=0.61950000 Y=0.56370000 Z=0.86470000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.25000000 Z=0.15790000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.84210000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000