P LATTICE,NONEQUIV.ATOMS 2 58 Pnnm MODE OF CALC=RELA unit=bohr 9.926731 11.402607 6.234207 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 2.37 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=0.23600000 Y=0.34700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.76400000 Y=0.65300000 Z=0.00000000 -2: X=0.26400000 Y=0.84700000 Z=0.50000000 -2: X=0.73600000 Y=0.15300000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 2.04 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000