P LATTICE,NONEQUIV.ATOMS 8 60 Pbcn MODE OF CALC=RELA unit=bohr 18.572228 23.557326 19.672049 90.000000 90.000000 90.000000 ATOM -1: X=0.24280000 Y=0.00350000 Z=0.07840000 MULT= 8 ISPLIT= 8 -1: X=0.75720000 Y=0.99650000 Z=0.92160000 -1: X=0.74280000 Y=0.50350000 Z=0.42160000 -1: X=0.25720000 Y=0.49650000 Z=0.57840000 -1: X=0.25720000 Y=0.50350000 Z=0.07840000 -1: X=0.74280000 Y=0.49650000 Z=0.92160000 -1: X=0.75720000 Y=0.00350000 Z=0.42160000 -1: X=0.24280000 Y=0.99650000 Z=0.57840000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 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=0.74490000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.25510000 Z=0.75000000 -2: X=0.50000000 Y=0.24490000 Z=0.25000000 -2: X=0.50000000 Y=0.75510000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.19190000 Y=0.26630000 Z=0.26230000 MULT= 8 ISPLIT= 8 -3: X=0.80810000 Y=0.73370000 Z=0.73770000 -3: X=0.69190000 Y=0.76630000 Z=0.23770000 -3: X=0.30810000 Y=0.23370000 Z=0.76230000 -3: X=0.30810000 Y=0.76630000 Z=0.26230000 -3: X=0.69190000 Y=0.23370000 Z=0.73770000 -3: X=0.80810000 Y=0.26630000 Z=0.23770000 -3: X=0.19190000 Y=0.73370000 Z=0.76230000 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.10190000 Y=0.29870000 Z=0.06540000 MULT= 8 ISPLIT= 8 -4: X=0.89810000 Y=0.70130000 Z=0.93460000 -4: X=0.60190000 Y=0.79870000 Z=0.43460000 -4: X=0.39810000 Y=0.20130000 Z=0.56540000 -4: X=0.39810000 Y=0.79870000 Z=0.06540000 -4: X=0.60190000 Y=0.20130000 Z=0.93460000 -4: X=0.89810000 Y=0.29870000 Z=0.43460000 -4: X=0.10190000 Y=0.70130000 Z=0.56540000 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.08490000 Y=0.38720000 Z=0.38280000 MULT= 8 ISPLIT= 8 -5: X=0.91510000 Y=0.61280000 Z=0.61720000 -5: X=0.58490000 Y=0.88720000 Z=0.11720000 -5: X=0.41510000 Y=0.11280000 Z=0.88280000 -5: X=0.41510000 Y=0.88720000 Z=0.38280000 -5: X=0.58490000 Y=0.11280000 Z=0.61720000 -5: X=0.91510000 Y=0.38720000 Z=0.11720000 -5: X=0.08490000 Y=0.61280000 Z=0.88280000 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.08730000 Y=0.11230000 Z=0.31580000 MULT= 8 ISPLIT= 8 -6: X=0.91270000 Y=0.88770000 Z=0.68420000 -6: X=0.58730000 Y=0.61230000 Z=0.18420000 -6: X=0.41270000 Y=0.38770000 Z=0.81580000 -6: X=0.41270000 Y=0.61230000 Z=0.31580000 -6: X=0.58730000 Y=0.38770000 Z=0.68420000 -6: X=0.91270000 Y=0.11230000 Z=0.18420000 -6: X=0.08730000 Y=0.88770000 Z=0.81580000 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.02060000 Y=0.14480000 Z=0.00500000 MULT= 8 ISPLIT= 8 -7: X=0.97940000 Y=0.85520000 Z=0.99500000 -7: X=0.52060000 Y=0.64480000 Z=0.49500000 -7: X=0.47940000 Y=0.35520000 Z=0.50500000 -7: X=0.47940000 Y=0.64480000 Z=0.00500000 -7: X=0.52060000 Y=0.35520000 Z=0.99500000 -7: X=0.97940000 Y=0.14480000 Z=0.49500000 -7: X=0.02060000 Y=0.85520000 Z=0.50500000 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.50320000 Z=0.25000000 MULT= 4 ISPLIT= 8 -8: X=0.00000000 Y=0.49680000 Z=0.75000000 -8: X=0.50000000 Y=0.00320000 Z=0.25000000 -8: X=0.50000000 Y=0.99680000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000