P LATTICE,NONEQUIV.ATOMS 4 2 P-1 MODE OF CALC=RELA unit=bohr 12.139601 12.166057 13.674058 63.730000 63.810000 60.120000 ATOM -1: X=0.16300000 Y=0.17450000 Z=0.00140000 MULT= 2 ISPLIT= 8 -1: X=0.83700000 Y=0.82550000 Z=0.99860000 Ti NPT= 781 R0=.000050000 RMT= 2.41 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=0.76160000 Y=0.41970000 Z=0.24320000 MULT= 2 ISPLIT= 8 -2: X=0.23840000 Y=0.58030000 Z=0.75680000 Br NPT= 781 R0=.000050000 RMT= 2.41 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.07580000 Y=0.76320000 Z=0.24170000 MULT= 2 ISPLIT= 8 -3: X=0.92420000 Y=0.23680000 Z=0.75830000 Br NPT= 781 R0=.000050000 RMT= 2.41 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.41890000 Y=0.07640000 Z=0.24170000 MULT= 2 ISPLIT= 8 -4: X=0.58110000 Y=0.92360000 Z=0.75830000 Br NPT= 781 R0=.000050000 RMT= 2.41 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000