B LATTICE,NONEQUIV.ATOMS 3 139 I4/mmm MODE OF CALC=RELA unit=bohr 7.895276 7.895276 30.144911 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.32400000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.00000000 Z=0.67600000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 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=0.00000000 MULT= 2 ISPLIT=15 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 Zr NPT= 781 R0=.000010000 RMT= 2.00000 Z: 40.00000 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=0.14000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.00000000 Z=0.86000000 Sb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000