B LATTICE,NONEQUIV.ATOMS 3 71 Immm MODE OF CALC=RELA unit=bohr 7.864473 11.579486 26.390025 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.00000000 Z=0.13480000 MULT= 2 ISPLIT=15 -1: X=0.50000000 Y=0.00000000 Z=0.86520000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 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=0.29770000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.00000000 Z=0.70230000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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=0.24900000 Z=0.00000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.75100000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000