P LATTICE,NONEQUIV.ATOMS 8 60 Pbcn MODE OF CALC=RELA unit=bohr 16.580268 16.553812 51.328741 90.000000 90.000000 90.000000 ATOM -1: X=0.04900000 Y=0.32070000 Z=0.41360000 MULT= 8 ISPLIT= 8 -1: X=0.95100000 Y=0.67930000 Z=0.58640000 -1: X=0.54900000 Y=0.82070000 Z=0.08640000 -1: X=0.45100000 Y=0.17930000 Z=0.91360000 -1: X=0.45100000 Y=0.82070000 Z=0.41360000 -1: X=0.54900000 Y=0.17930000 Z=0.58640000 -1: X=0.95100000 Y=0.32070000 Z=0.08640000 -1: X=0.04900000 Y=0.67930000 Z=0.91360000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18540000 Y=0.00880000 Z=0.18650000 MULT= 8 ISPLIT= 8 -2: X=0.81460000 Y=0.99120000 Z=0.81350000 -2: X=0.68540000 Y=0.50880000 Z=0.31350000 -2: X=0.31460000 Y=0.49120000 Z=0.68650000 -2: X=0.31460000 Y=0.50880000 Z=0.18650000 -2: X=0.68540000 Y=0.49120000 Z=0.81350000 -2: X=0.81460000 Y=0.00880000 Z=0.31350000 -2: X=0.18540000 Y=0.99120000 Z=0.68650000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.21150000 Y=0.00650000 Z=0.02180000 MULT= 8 ISPLIT= 8 -3: X=0.78850000 Y=0.99350000 Z=0.97820000 -3: X=0.71150000 Y=0.50650000 Z=0.47820000 -3: X=0.28850000 Y=0.49350000 Z=0.52180000 -3: X=0.28850000 Y=0.50650000 Z=0.02180000 -3: X=0.71150000 Y=0.49350000 Z=0.97820000 -3: X=0.78850000 Y=0.00650000 Z=0.47820000 -3: X=0.21150000 Y=0.99350000 Z=0.52180000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.32460000 Y=0.13050000 Z=0.32460000 MULT= 8 ISPLIT= 8 -4: X=0.67540000 Y=0.86950000 Z=0.67540000 -4: X=0.82460000 Y=0.63050000 Z=0.17540000 -4: X=0.17540000 Y=0.36950000 Z=0.82460000 -4: X=0.17540000 Y=0.63050000 Z=0.32460000 -4: X=0.82460000 Y=0.36950000 Z=0.67540000 -4: X=0.67540000 Y=0.13050000 Z=0.17540000 -4: X=0.32460000 Y=0.86950000 Z=0.82460000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.32520000 Z=0.25000000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.67480000 Z=0.75000000 -5: X=0.50000000 Y=0.82520000 Z=0.25000000 -5: X=0.50000000 Y=0.17480000 Z=0.75000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.36710000 Y=0.23200000 Z=0.10800000 MULT= 8 ISPLIT= 8 -6: X=0.63290000 Y=0.76800000 Z=0.89200000 -6: X=0.86710000 Y=0.73200000 Z=0.39200000 -6: X=0.13290000 Y=0.26800000 Z=0.60800000 -6: X=0.13290000 Y=0.73200000 Z=0.10800000 -6: X=0.86710000 Y=0.26800000 Z=0.89200000 -6: X=0.63290000 Y=0.23200000 Z=0.39200000 -6: X=0.36710000 Y=0.76800000 Z=0.60800000 Si NPT= 781 R0=.000100000 RMT= 2.26 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.56030000 Y=0.20650000 Z=0.04560000 MULT= 8 ISPLIT= 8 -7: X=0.43970000 Y=0.79350000 Z=0.95440000 -7: X=0.06030000 Y=0.70650000 Z=0.45440000 -7: X=0.93970000 Y=0.29350000 Z=0.54560000 -7: X=0.93970000 Y=0.70650000 Z=0.04560000 -7: X=0.06030000 Y=0.29350000 Z=0.95440000 -7: X=0.43970000 Y=0.20650000 Z=0.45440000 -7: X=0.56030000 Y=0.79350000 Z=0.54560000 Si NPT= 781 R0=.000100000 RMT= 2.26 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.57160000 Y=0.42480000 Z=0.10080000 MULT= 8 ISPLIT= 8 -8: X=0.42840000 Y=0.57520000 Z=0.89920000 -8: X=0.07160000 Y=0.92480000 Z=0.39920000 -8: X=0.92840000 Y=0.07520000 Z=0.60080000 -8: X=0.92840000 Y=0.92480000 Z=0.10080000 -8: X=0.07160000 Y=0.07520000 Z=0.89920000 -8: X=0.42840000 Y=0.42480000 Z=0.39920000 -8: X=0.57160000 Y=0.57520000 Z=0.60080000 Si NPT= 781 R0=.000100000 RMT= 2.26 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000