P LATTICE,NONEQUIV.ATOMS 3 60 Pbcn MODE OF CALC=RELA unit=bohr 15.253869 10.559790 10.729865 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.04180000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.95820000 Z=0.75000000 -1: X=0.50000000 Y=0.54180000 Z=0.25000000 -1: X=0.50000000 Y=0.45820000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.73 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.39430000 Y=0.10980000 Z=0.39570000 MULT= 8 ISPLIT= 8 -2: X=0.60570000 Y=0.89020000 Z=0.60430000 -2: X=0.89430000 Y=0.60980000 Z=0.10430000 -2: X=0.10570000 Y=0.39020000 Z=0.89570000 -2: X=0.10570000 Y=0.60980000 Z=0.39570000 -2: X=0.89430000 Y=0.39020000 Z=0.60430000 -2: X=0.60570000 Y=0.10980000 Z=0.10430000 -2: X=0.39430000 Y=0.89020000 Z=0.89570000 O NPT= 781 R0=.000100000 RMT= 1.73 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 -3: X=0.38550000 Y=0.25210000 Z=0.02810000 MULT= 8 ISPLIT= 8 -3: X=0.61450000 Y=0.74790000 Z=0.97190000 -3: X=0.88550000 Y=0.75210000 Z=0.47190000 -3: X=0.11450000 Y=0.24790000 Z=0.52810000 -3: X=0.11450000 Y=0.75210000 Z=0.02810000 -3: X=0.88550000 Y=0.24790000 Z=0.97190000 -3: X=0.61450000 Y=0.25210000 Z=0.47190000 -3: X=0.38550000 Y=0.74790000 Z=0.52810000 In NPT= 781 R0=.000010000 RMT= 2.01 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000