P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.399249 13.256996 9.148920 90.000000 90.000000 90.000000 ATOM -1: X=0.35470000 Y=0.25000000 Z=0.46510000 MULT= 4 ISPLIT= 8 -1: X=0.64530000 Y=0.75000000 Z=0.53490000 -1: X=0.85470000 Y=0.25000000 Z=0.03490000 -1: X=0.14530000 Y=0.75000000 Z=0.96510000 Bi NPT= 781 R0=.000005000 RMT= 2.25 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.03610000 Y=0.25000000 Z=0.62710000 MULT= 4 ISPLIT= 8 -2: X=0.96390000 Y=0.75000000 Z=0.37290000 -2: X=0.53610000 Y=0.25000000 Z=0.87290000 -2: X=0.46390000 Y=0.75000000 Z=0.12710000 F NPT= 781 R0=.000100000 RMT= 1.94 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.16520000 Y=0.05770000 Z=0.14720000 MULT= 8 ISPLIT= 8 -3: X=0.83480000 Y=0.94230000 Z=0.85280000 -3: X=0.66520000 Y=0.05770000 Z=0.35280000 -3: X=0.33480000 Y=0.94230000 Z=0.64720000 -3: X=0.33480000 Y=0.55770000 Z=0.64720000 -3: X=0.66520000 Y=0.44230000 Z=0.35280000 -3: X=0.83480000 Y=0.55770000 Z=0.85280000 -3: X=0.16520000 Y=0.44230000 Z=0.14720000 F NPT= 781 R0=.000100000 RMT= 1.94 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000