P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 16.134482 30.821433 16.391484 90.000000 90.000000 90.000000 ATOM -1: X=0.37950000 Y=0.11570000 Z=0.33880000 MULT= 8 ISPLIT=15 -1: X=0.62050000 Y=0.88430000 Z=0.66120000 -1: X=0.87950000 Y=0.11570000 Z=0.16120000 -1: X=0.12050000 Y=0.88430000 Z=0.83880000 -1: X=0.12050000 Y=0.61570000 Z=0.83880000 -1: X=0.87950000 Y=0.38430000 Z=0.16120000 -1: X=0.62050000 Y=0.61570000 Z=0.66120000 -1: X=0.37950000 Y=0.38430000 Z=0.33880000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.02530000 Y=0.10040000 Z=0.67810000 MULT= 8 ISPLIT=15 -2: X=0.97470000 Y=0.89960000 Z=0.32190000 -2: X=0.52530000 Y=0.10040000 Z=0.82190000 -2: X=0.47470000 Y=0.89960000 Z=0.17810000 -2: X=0.47470000 Y=0.60040000 Z=0.17810000 -2: X=0.52530000 Y=0.39960000 Z=0.82190000 -2: X=0.97470000 Y=0.60040000 Z=0.32190000 -2: X=0.02530000 Y=0.39960000 Z=0.67810000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.21200000 Y=0.25000000 Z=0.00240000 MULT= 4 ISPLIT=15 -3: X=0.78800000 Y=0.75000000 Z=0.99760000 -3: X=0.71200000 Y=0.25000000 Z=0.49760000 -3: X=0.28800000 Y=0.75000000 Z=0.50240000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.08680000 Y=0.25000000 Z=0.38850000 MULT= 4 ISPLIT=15 -4: X=0.91320000 Y=0.75000000 Z=0.61150000 -4: X=0.58680000 Y=0.25000000 Z=0.11150000 -4: X=0.41320000 Y=0.75000000 Z=0.88850000 Pb NPT= 781 R0=.000005000 RMT= 2.00000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.32390000 Y=0.25000000 Z=0.63330000 MULT= 4 ISPLIT=15 -5: X=0.67610000 Y=0.75000000 Z=0.36670000 -5: X=0.82390000 Y=0.25000000 Z=0.86670000 -5: X=0.17610000 Y=0.75000000 Z=0.13330000 Pb NPT= 781 R0=.000005000 RMT= 2.00000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.22060000 Y=0.04490000 Z=0.03120000 MULT= 8 ISPLIT=15 -6: X=0.77940000 Y=0.95510000 Z=0.96880000 -6: X=0.72060000 Y=0.04490000 Z=0.46880000 -6: X=0.27940000 Y=0.95510000 Z=0.53120000 -6: X=0.27940000 Y=0.54490000 Z=0.53120000 -6: X=0.72060000 Y=0.45510000 Z=0.46880000 -6: X=0.77940000 Y=0.54490000 Z=0.96880000 -6: X=0.22060000 Y=0.45510000 Z=0.03120000 Pb NPT= 781 R0=.000005000 RMT= 2.00000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000