P LATTICE,NONEQUIV.ATOMS 4 11 P21/m MODE OF CALC=RELA unit=bohr 16.588016 9.369262 6.426203 90.000000 90.000000 97.320000 ATOM -1: X=0.65300000 Y=0.71500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.34700000 Y=0.28500000 Z=0.75000000 Ti NPT= 781 R0=.000050000 RMT= 2.38 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=0.55100000 Y=0.23900000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.44900000 Y=0.76100000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 1.91 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=0.17600000 Y=0.53200000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.82400000 Y=0.46800000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 1.91 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=0.17400000 Y=0.12100000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.82600000 Y=0.87900000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 1.91 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000