P LATTICE,NONEQUIV.ATOMS 4 59 Pmmn MODE OF CALC=RELA unit=bohr 6.184318 7.580447 14.968710 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.75000000 Z=0.07940000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.25000000 Z=0.92060000 Ti NPT= 781 R0=.000050000 RMT= 2.01 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=0.25000000 Y=0.25000000 Z=0.06330000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.75000000 Z=0.93670000 N NPT= 781 R0=.000100000 RMT= 1.73 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.67600000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.32400000 Cl NPT= 781 R0=.000100000 RMT= 2.26 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.25000000 Z=0.33400000 MULT= 2 ISPLIT= 8 -4: X=0.75000000 Y=0.75000000 Z=0.66600000 Li NPT= 781 R0=.000100000 RMT= 1.86 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000