P LATTICE,NONEQUIV.ATOMS 3 59 Pmmn MODE OF CALC=RELA unit=bohr 6.657505 7.681737 15.268987 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.75000000 Z=0.12100000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.25000000 Z=0.87900000 In NPT= 781 R0=.000010000 RMT= 2.16 Z: 49.00000 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=0.03000000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.75000000 Z=0.97000000 O NPT= 781 R0=.000100000 RMT= 1.86 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=0.25000000 Y=0.25000000 Z=0.65500000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.34500000 Cl NPT= 781 R0=.000100000 RMT= 2.19 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000