P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 14.146490 10.295228 13.158163 90.000000 90.000000 90.000000 ATOM -1: X=0.19280000 Y=0.25000000 Z=0.69960000 MULT= 4 ISPLIT= 8 -1: X=0.80720000 Y=0.75000000 Z=0.30040000 -1: X=0.69280000 Y=0.25000000 Z=0.80040000 -1: X=0.30720000 Y=0.75000000 Z=0.19960000 Ag NPT= 781 R0=.000010000 RMT= 2.38 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.04590000 Y=0.25000000 Z=0.17640000 MULT= 4 ISPLIT= 8 -2: X=0.95410000 Y=0.75000000 Z=0.82360000 -2: X=0.54590000 Y=0.25000000 Z=0.32360000 -2: X=0.45410000 Y=0.75000000 Z=0.67640000 Cl NPT= 781 R0=.000100000 RMT= 1.34 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.05150000 Y=0.03410000 Z=0.29660000 MULT= 8 ISPLIT= 8 -3: X=0.94850000 Y=0.96590000 Z=0.70340000 -3: X=0.55150000 Y=0.03410000 Z=0.20340000 -3: X=0.44850000 Y=0.96590000 Z=0.79660000 -3: X=0.44850000 Y=0.53410000 Z=0.79660000 -3: X=0.55150000 Y=0.46590000 Z=0.20340000 -3: X=0.94850000 Y=0.53410000 Z=0.70340000 -3: X=0.05150000 Y=0.46590000 Z=0.29660000 O NPT= 781 R0=.000100000 RMT= 1.34 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 -4: X=0.19770000 Y=0.25000000 Z=0.05190000 MULT= 4 ISPLIT= 8 -4: X=0.80230000 Y=0.75000000 Z=0.94810000 -4: X=0.69770000 Y=0.25000000 Z=0.44810000 -4: X=0.30230000 Y=0.75000000 Z=0.55190000 O NPT= 781 R0=.000100000 RMT= 1.34 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 -5: X=0.38450000 Y=0.25000000 Z=0.43160000 MULT= 4 ISPLIT= 8 -5: X=0.61550000 Y=0.75000000 Z=0.56840000 -5: X=0.88450000 Y=0.25000000 Z=0.06840000 -5: X=0.11550000 Y=0.75000000 Z=0.93160000 O NPT= 781 R0=.000100000 RMT= 1.34 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000