P LATTICE,NONEQUIV.ATOMS 4 11 P21/m MODE OF CALC=RELA unit=bohr 16.945174 9.623052 6.793943 90.000000 90.000000 97.380000 ATOM -1: X=0.65500000 Y=0.71600000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.34500000 Y=0.28400000 Z=0.75000000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.55500000 Y=0.23900000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.44500000 Y=0.76100000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.07 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12000000 Y=0.53600000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.88000000 Y=0.46400000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.07 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.17000000 Y=0.12300000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.83000000 Y=0.87700000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.07 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000