R LATTICE,NONEQUIV.ATOMS 5 155 R32 MODE OF CALC=RELA unit=bohr 10.512547 10.512547 58.931109 90.000000 90.000000120.000000 ATOM -1: X=0.33330000 Y=0.66670000 Z=0.00000000 MULT= 3 ISPLIT= 8 -1: X=0.66670000 Y=0.00000000 Z=0.33330000 -1: X=0.00000000 Y=0.33330000 Z=0.66670000 Zr NPT= 781 R0=.000010000 RMT= 2.23 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.83330000 Y=0.16670000 Z=0.50000000 MULT= 3 ISPLIT= 8 -2: X=0.16670000 Y=0.50000000 Z=0.83330000 -2: X=0.50000000 Y=0.83330000 Z=0.16670000 Zr NPT= 781 R0=.000010000 RMT= 2.23 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.41660000 Y=0.08330000 Z=0.75000000 MULT= 6 ISPLIT= 8 -3: X=0.08330000 Y=0.75000000 Z=0.41660000 -3: X=0.58340000 Y=0.25000000 Z=0.91670000 -3: X=0.75000000 Y=0.41660000 Z=0.08330000 -3: X=0.25000000 Y=0.91670000 Z=0.58340000 -3: X=0.91670000 Y=0.58340000 Z=0.25000000 Zr NPT= 781 R0=.000010000 RMT= 2.23 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=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 4 -4: X=0.87500000 Y=0.87500000 Z=0.87500000 O NPT= 781 R0=.000100000 RMT= 2.02 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.29170000 Y=0.29170000 Z=0.29170000 MULT= 2 ISPLIT= 4 -5: X=0.70830000 Y=0.70830000 Z=0.70830000 O NPT= 781 R0=.000100000 RMT= 2.02 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000