P LATTICE,NONEQUIV.ATOMS 8 85 P4/n MODE OF CALC=RELA unit=bohr 20.788877 20.788877 16.083459 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.62480000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.37520000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.12400000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.87600000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.00000000 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 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 -4: X=0.03950000 Y=0.52490000 Z=0.34030000 MULT= 8 ISPLIT= 8 -4: X=0.96050000 Y=0.47510000 Z=0.65970000 -4: X=0.97510000 Y=0.03950000 Z=0.34030000 -4: X=0.02490000 Y=0.96050000 Z=0.65970000 -4: X=0.46050000 Y=0.97510000 Z=0.34030000 -4: X=0.53950000 Y=0.02490000 Z=0.65970000 -4: X=0.52490000 Y=0.46050000 Z=0.34030000 -4: X=0.47510000 Y=0.53950000 Z=0.65970000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 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 -5: X=0.23430000 Y=0.61130000 Z=0.12430000 MULT= 8 ISPLIT= 8 -5: X=0.76570000 Y=0.38870000 Z=0.87570000 -5: X=0.88870000 Y=0.23430000 Z=0.12430000 -5: X=0.11130000 Y=0.76570000 Z=0.87570000 -5: X=0.26570000 Y=0.88870000 Z=0.12430000 -5: X=0.73430000 Y=0.11130000 Z=0.87570000 -5: X=0.61130000 Y=0.26570000 Z=0.12430000 -5: X=0.38870000 Y=0.73430000 Z=0.87570000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 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 -6: X=0.71020000 Y=0.10640000 Z=0.38040000 MULT= 8 ISPLIT= 8 -6: X=0.28980000 Y=0.89360000 Z=0.61960000 -6: X=0.39360000 Y=0.71020000 Z=0.38040000 -6: X=0.60640000 Y=0.28980000 Z=0.61960000 -6: X=0.78980000 Y=0.39360000 Z=0.38040000 -6: X=0.21020000 Y=0.60640000 Z=0.61960000 -6: X=0.10640000 Y=0.78980000 Z=0.38040000 -6: X=0.89360000 Y=0.21020000 Z=0.61960000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 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 -7: X=0.00490000 Y=0.69510000 Z=0.13120000 MULT= 8 ISPLIT= 8 -7: X=0.99510000 Y=0.30490000 Z=0.86880000 -7: X=0.80490000 Y=0.00490000 Z=0.13120000 -7: X=0.19510000 Y=0.99510000 Z=0.86880000 -7: X=0.49510000 Y=0.80490000 Z=0.13120000 -7: X=0.50490000 Y=0.19510000 Z=0.86880000 -7: X=0.69510000 Y=0.49510000 Z=0.13120000 -7: X=0.30490000 Y=0.50490000 Z=0.86880000 S NPT= 781 R0=.000100000 RMT= 2.05 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.19630000 Y=0.00010000 Z=0.37820000 MULT= 8 ISPLIT= 8 -8: X=0.80370000 Y=0.99990000 Z=0.62180000 -8: X=0.49990000 Y=0.19630000 Z=0.37820000 -8: X=0.50010000 Y=0.80370000 Z=0.62180000 -8: X=0.30370000 Y=0.49990000 Z=0.37820000 -8: X=0.69630000 Y=0.50010000 Z=0.62180000 -8: X=0.00010000 Y=0.30370000 Z=0.37820000 -8: X=0.99990000 Y=0.69630000 Z=0.62180000 S NPT= 781 R0=.000100000 RMT= 2.05 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000