P LATTICE,NONEQUIV.ATOMS 3 59 Pmmn MODE OF CALC=RELA unit=bohr 7.515441 10.741203 10.847028 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.14990000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.75000000 Z=0.85010000 Cl NPT= 781 R0=.000100000 RMT= 1.55 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 -2: X=0.25000000 Y=0.25000000 Z=0.42390000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.75000000 Z=0.57610000 C NPT= 781 R0=.000100000 RMT= 1.06 Z: 6.00000 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=0.62580000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.37420000 N NPT= 781 R0=.000100000 RMT= 1.12 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000