R LATTICE,NONEQUIV.ATOMS 5 166 R-3m MODE OF CALC=RELA unit=bohr 10.117594 10.117594 44.125105 90.000000 90.000000120.000000 ATOM -1: X=0.58400000 Y=0.07500000 Z=0.58400000 MULT= 6 ISPLIT= 8 -1: X=0.41600000 Y=0.92500000 Z=0.41600000 -1: X=0.07500000 Y=0.58400000 Z=0.58400000 -1: X=0.92500000 Y=0.41600000 Z=0.41600000 -1: X=0.58400000 Y=0.58400000 Z=0.07500000 -1: X=0.41600000 Y=0.41600000 Z=0.92500000 Zr NPT= 781 R0=.000010000 RMT= 2.27 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.33300000 Y=0.33300000 Z=0.33300000 MULT= 2 ISPLIT= 4 -2: X=0.66700000 Y=0.66700000 Z=0.66700000 Zr NPT= 781 R0=.000010000 RMT= 2.27 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=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Zr NPT= 781 R0=.000010000 RMT= 2.27 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 -4: X=0.14100000 Y=0.14100000 Z=0.14100000 MULT= 2 ISPLIT= 4 -4: X=0.85900000 Y=0.85900000 Z=0.85900000 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 -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 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