P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 15.873700 7.823466 19.180720 90.000000 90.000000 90.000000 ATOM -1: X=0.37000000 Y=0.25000000 Z=0.37300000 MULT= 4 ISPLIT= 8 -1: X=0.63000000 Y=0.75000000 Z=0.62700000 -1: X=0.87000000 Y=0.25000000 Z=0.12700000 -1: X=0.13000000 Y=0.75000000 Z=0.87300000 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=0.17600000 Y=0.25000000 Z=0.04000000 MULT= 4 ISPLIT= 8 -2: X=0.82400000 Y=0.75000000 Z=0.96000000 -2: X=0.67600000 Y=0.25000000 Z=0.46000000 -2: X=0.32400000 Y=0.75000000 Z=0.54000000 Se NPT= 781 R0=.000050000 RMT= 2.41 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=0.02000000 Y=0.25000000 Z=0.68000000 MULT= 4 ISPLIT= 8 -3: X=0.98000000 Y=0.75000000 Z=0.32000000 -3: X=0.52000000 Y=0.25000000 Z=0.82000000 -3: X=0.48000000 Y=0.75000000 Z=0.18000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000