B LATTICE,NONEQUIV.ATOMS 4 82 I-4 MODE OF CALC=RELA unit=bohr 10.601364 10.601364 20.031097 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT=-2 Cd NPT= 781 R0=.000010000 RMT= 2.39 Z: 48.00000 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=0.50000000 Z=0.25000000 MULT= 1 ISPLIT=-2 Tl NPT= 781 R0=.000005000 RMT= 2.26 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 -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Tl NPT= 781 R0=.000005000 RMT= 2.26 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 -4: X=0.24000000 Y=0.23000000 Z=0.13500000 MULT= 4 ISPLIT= 8 -4: X=0.23000000 Y=0.76000000 Z=0.86500000 -4: X=0.76000000 Y=0.77000000 Z=0.13500000 -4: X=0.77000000 Y=0.24000000 Z=0.86500000 Te NPT= 781 R0=.000010000 RMT= 2.15 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000