P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 15.457960 7.766774 19.785433 90.000000 90.000000 90.000000 ATOM -1: X=0.36500000 Y=0.25000000 Z=0.37000000 MULT= 4 ISPLIT= 8 -1: X=0.63500000 Y=0.75000000 Z=0.63000000 -1: X=0.86500000 Y=0.25000000 Z=0.13000000 -1: X=0.13500000 Y=0.75000000 Z=0.87000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 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=0.20000000 Y=0.25000000 Z=0.04000000 MULT= 4 ISPLIT= 8 -2: X=0.80000000 Y=0.75000000 Z=0.96000000 -2: X=0.70000000 Y=0.25000000 Z=0.46000000 -2: X=0.30000000 Y=0.75000000 Z=0.54000000 Se NPT= 781 R0=.000050000 RMT= 2.47 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.03000000 Y=0.25000000 Z=0.68000000 MULT= 4 ISPLIT= 8 -3: X=0.97000000 Y=0.75000000 Z=0.32000000 -3: X=0.53000000 Y=0.25000000 Z=0.82000000 -3: X=0.47000000 Y=0.75000000 Z=0.18000000 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