P LATTICE,NONEQUIV.ATOMS 8 60 Pbcn MODE OF CALC=RELA unit=bohr 20.624471 27.448272 20.023538 90.000000 90.000000 90.000000 ATOM -1: X=0.25100000 Y=0.00100000 Z=0.40800000 MULT= 8 ISPLIT= 8 -1: X=0.74900000 Y=0.99900000 Z=0.59200000 -1: X=0.75100000 Y=0.50100000 Z=0.09200000 -1: X=0.24900000 Y=0.49900000 Z=0.90800000 -1: X=0.24900000 Y=0.50100000 Z=0.40800000 -1: X=0.75100000 Y=0.49900000 Z=0.59200000 -1: X=0.74900000 Y=0.00100000 Z=0.09200000 -1: X=0.25100000 Y=0.99900000 Z=0.90800000 K NPT= 781 R0=.000050000 RMT= 2.35 Z: 19.00000 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=0.29300000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.70700000 Z=0.75000000 -2: X=0.50000000 Y=0.79300000 Z=0.25000000 -2: X=0.50000000 Y=0.20700000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.35 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.31800000 Y=0.24900000 Z=0.21500000 MULT= 8 ISPLIT= 8 -3: X=0.68200000 Y=0.75100000 Z=0.78500000 -3: X=0.81800000 Y=0.74900000 Z=0.28500000 -3: X=0.18200000 Y=0.25100000 Z=0.71500000 -3: X=0.18200000 Y=0.74900000 Z=0.21500000 -3: X=0.81800000 Y=0.25100000 Z=0.78500000 -3: X=0.68200000 Y=0.24900000 Z=0.28500000 -3: X=0.31800000 Y=0.75100000 Z=0.71500000 As NPT= 781 R0=.000050000 RMT= 2.23 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.37600000 Y=0.21900000 Z=0.43600000 MULT= 8 ISPLIT= 8 -4: X=0.62400000 Y=0.78100000 Z=0.56400000 -4: X=0.87600000 Y=0.71900000 Z=0.06400000 -4: X=0.12400000 Y=0.28100000 Z=0.93600000 -4: X=0.12400000 Y=0.71900000 Z=0.43600000 -4: X=0.87600000 Y=0.28100000 Z=0.56400000 -4: X=0.62400000 Y=0.21900000 Z=0.06400000 -4: X=0.37600000 Y=0.78100000 Z=0.93600000 As NPT= 781 R0=.000050000 RMT= 2.23 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.43400000 Y=0.13500000 Z=0.09600000 MULT= 8 ISPLIT= 8 -5: X=0.56600000 Y=0.86500000 Z=0.90400000 -5: X=0.93400000 Y=0.63500000 Z=0.40400000 -5: X=0.06600000 Y=0.36500000 Z=0.59600000 -5: X=0.06600000 Y=0.63500000 Z=0.09600000 -5: X=0.93400000 Y=0.36500000 Z=0.90400000 -5: X=0.56600000 Y=0.13500000 Z=0.40400000 -5: X=0.43400000 Y=0.86500000 Z=0.59600000 As NPT= 781 R0=.000050000 RMT= 2.23 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.42300000 Y=0.39700000 Z=0.16700000 MULT= 8 ISPLIT= 8 -6: X=0.57700000 Y=0.60300000 Z=0.83300000 -6: X=0.92300000 Y=0.89700000 Z=0.33300000 -6: X=0.07700000 Y=0.10300000 Z=0.66700000 -6: X=0.07700000 Y=0.89700000 Z=0.16700000 -6: X=0.92300000 Y=0.10300000 Z=0.83300000 -6: X=0.57700000 Y=0.39700000 Z=0.33300000 -6: X=0.42300000 Y=0.60300000 Z=0.66700000 As NPT= 781 R0=.000050000 RMT= 2.23 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.04600000 Y=0.13900000 Z=0.01300000 MULT= 8 ISPLIT= 8 -7: X=0.95400000 Y=0.86100000 Z=0.98700000 -7: X=0.54600000 Y=0.63900000 Z=0.48700000 -7: X=0.45400000 Y=0.36100000 Z=0.51300000 -7: X=0.45400000 Y=0.63900000 Z=0.01300000 -7: X=0.54600000 Y=0.36100000 Z=0.98700000 -7: X=0.95400000 Y=0.13900000 Z=0.48700000 -7: X=0.04600000 Y=0.86100000 Z=0.51300000 As NPT= 781 R0=.000050000 RMT= 2.23 Z: 33.00000 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=0.47400000 Z=0.25000000 MULT= 4 ISPLIT= 8 -8: X=0.00000000 Y=0.52600000 Z=0.75000000 -8: X=0.50000000 Y=0.97400000 Z=0.25000000 -8: X=0.50000000 Y=0.02600000 Z=0.75000000 As NPT= 781 R0=.000050000 RMT= 2.23 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000