CXZ LATTICE,NONEQUIV.ATOMS 3 15 B2/b MODE OF CALC=RELA unit=bohr 25.086114 14.962852 12.400383 90.000000 90.000000 72.860000 ATOM -1: X=0.60783000 Y=0.04567000 Z=0.15370000 MULT= 4 ISPLIT= 8 -1: X=0.39217000 Y=0.95433000 Z=0.84630000 -1: X=0.39217000 Y=0.45433000 Z=0.15370000 -1: X=0.60783000 Y=0.54567000 Z=0.84630000 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=0.00000000 Y=0.25000000 Z=0.13500000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.86500000 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=0.81595000 Y=0.58220000 Z=0.14460000 MULT= 4 ISPLIT= 8 -3: X=0.18405000 Y=0.41780000 Z=0.85540000 -3: X=0.18405000 Y=0.91780000 Z=0.14460000 -3: X=0.81595000 Y=0.08220000 Z=0.85540000 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