P LATTICE,NONEQUIV.ATOMS 5 52 Pnna MODE OF CALC=RELA unit=bohr 11.291114 11.926062 18.071451 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.00000000 Z=0.60415000 MULT= 4 ISPLIT= 8 -1: X=0.75000000 Y=0.00000000 Z=0.39585000 -1: X=0.75000000 Y=0.50000000 Z=0.10415000 -1: X=0.25000000 Y=0.50000000 Z=0.89585000 Bi NPT= 781 R0=.000005000 RMT= 2.27 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 Ag NPT= 781 R0=.000010000 RMT= 2.16 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.27580000 Y=0.25000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.72420000 Y=0.75000000 Z=0.75000000 -3: X=0.77580000 Y=0.25000000 Z=0.75000000 -3: X=0.22420000 Y=0.75000000 Z=0.25000000 Ag NPT= 781 R0=.000010000 RMT= 2.16 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.06690000 Y=0.32040000 Z=0.06030000 MULT= 8 ISPLIT= 8 -4: X=0.93310000 Y=0.67960000 Z=0.93970000 -4: X=0.56690000 Y=0.32040000 Z=0.93970000 -4: X=0.43310000 Y=0.67960000 Z=0.06030000 -4: X=0.93310000 Y=0.82040000 Z=0.56030000 -4: X=0.06690000 Y=0.17960000 Z=0.43970000 -4: X=0.43310000 Y=0.82040000 Z=0.43970000 -4: X=0.56690000 Y=0.17960000 Z=0.56030000 O NPT= 781 R0=.000100000 RMT= 1.86 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 -5: X=0.64300000 Y=0.25000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -5: X=0.35700000 Y=0.75000000 Z=0.75000000 -5: X=0.14300000 Y=0.25000000 Z=0.75000000 -5: X=0.85700000 Y=0.75000000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 1.86 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000