P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 15.229303 8.941995 18.027987 90.000000 90.000000 90.000000 ATOM -1: X=0.14240000 Y=0.25000000 Z=0.07780000 MULT= 4 ISPLIT= 8 -1: X=0.85760000 Y=0.75000000 Z=0.92220000 -1: X=0.64240000 Y=0.25000000 Z=0.42220000 -1: X=0.35760000 Y=0.75000000 Z=0.57780000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.01930000 Y=0.25000000 Z=0.66240000 MULT= 4 ISPLIT= 8 -2: X=0.98070000 Y=0.75000000 Z=0.33760000 -2: X=0.51930000 Y=0.25000000 Z=0.83760000 -2: X=0.48070000 Y=0.75000000 Z=0.16240000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.23430000 Y=0.25000000 Z=0.41160000 MULT= 4 ISPLIT= 8 -3: X=0.76570000 Y=0.75000000 Z=0.58840000 -3: X=0.73430000 Y=0.25000000 Z=0.08840000 -3: X=0.26570000 Y=0.75000000 Z=0.91160000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000