P LATTICE,NONEQUIV.ATOMS 4 92 P41212 MODE OF CALC=RELA unit=bohr 11.379931 11.379931 16.033948 90.000000 90.000000 90.000000 ATOM -1: X=0.00890000 Y=0.24990000 Z=0.38320000 MULT= 8 ISPLIT= 8 -1: X=0.25010000 Y=0.50890000 Z=0.63320000 -1: X=0.50890000 Y=0.25010000 Z=0.36680000 -1: X=0.99110000 Y=0.75010000 Z=0.88320000 -1: X=0.24990000 Y=0.00890000 Z=0.61680000 -1: X=0.74990000 Y=0.49110000 Z=0.13320000 -1: X=0.49110000 Y=0.74990000 Z=0.86680000 -1: X=0.75010000 Y=0.99110000 Z=0.11680000 Ti NPT= 781 R0=.000050000 RMT= 1.99 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24480000 Y=0.24480000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.25520000 Y=0.74480000 Z=0.25000000 -2: X=0.74480000 Y=0.25520000 Z=0.75000000 -2: X=0.75520000 Y=0.75520000 Z=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 1.85 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25320000 Y=0.01760000 Z=0.37880000 MULT= 8 ISPLIT= 8 -3: X=0.48240000 Y=0.75320000 Z=0.62880000 -3: X=0.75320000 Y=0.48240000 Z=0.37120000 -3: X=0.74680000 Y=0.98240000 Z=0.87880000 -3: X=0.01760000 Y=0.25320000 Z=0.62120000 -3: X=0.51760000 Y=0.24680000 Z=0.12880000 -3: X=0.24680000 Y=0.51760000 Z=0.87120000 -3: X=0.98240000 Y=0.74680000 Z=0.12120000 O NPT= 781 R0=.000100000 RMT= 1.80 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 -4: X=0.25950000 Y=0.47430000 Z=0.38240000 MULT= 8 ISPLIT= 8 -4: X=0.02570000 Y=0.75950000 Z=0.63240000 -4: X=0.75950000 Y=0.02570000 Z=0.36760000 -4: X=0.74050000 Y=0.52570000 Z=0.88240000 -4: X=0.47430000 Y=0.25950000 Z=0.61760000 -4: X=0.97430000 Y=0.24050000 Z=0.13240000 -4: X=0.24050000 Y=0.97430000 Z=0.86760000 -4: X=0.52570000 Y=0.74050000 Z=0.11760000 O NPT= 781 R0=.000100000 RMT= 1.80 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000