P LATTICE,NONEQUIV.ATOMS 7 52 Pnna MODE OF CALC=RELA unit=bohr 26.990958 10.756321 16.586126 90.000000 90.000000 90.000000 ATOM -1: X=0.61030000 Y=0.00270000 Z=0.08490000 MULT= 8 ISPLIT= 8 -1: X=0.38970000 Y=0.99730000 Z=0.91510000 -1: X=0.11030000 Y=0.00270000 Z=0.91510000 -1: X=0.88970000 Y=0.99730000 Z=0.08490000 -1: X=0.38970000 Y=0.50270000 Z=0.58490000 -1: X=0.61030000 Y=0.49730000 Z=0.41510000 -1: X=0.88970000 Y=0.50270000 Z=0.41510000 -1: X=0.11030000 Y=0.49730000 Z=0.58490000 Bi NPT= 781 R0=.000005000 RMT= 2.16 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25230000 Y=0.25000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.74770000 Y=0.75000000 Z=0.75000000 -2: X=0.75230000 Y=0.25000000 Z=0.75000000 -2: X=0.24770000 Y=0.75000000 Z=0.25000000 Ag NPT= 781 R0=.000010000 RMT= 2.12 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.00000000 Z=0.56770000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.00000000 Z=0.43230000 -3: X=0.75000000 Y=0.50000000 Z=0.06770000 -3: X=0.25000000 Y=0.50000000 Z=0.93230000 Ag NPT= 781 R0=.000010000 RMT= 2.12 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=0.07520000 Y=0.00630000 Z=0.36310000 MULT= 8 ISPLIT= 8 -4: X=0.92480000 Y=0.99370000 Z=0.63690000 -4: X=0.57520000 Y=0.00630000 Z=0.63690000 -4: X=0.42480000 Y=0.99370000 Z=0.36310000 -4: X=0.92480000 Y=0.50630000 Z=0.86310000 -4: X=0.07520000 Y=0.49370000 Z=0.13690000 -4: X=0.42480000 Y=0.50630000 Z=0.13690000 -4: X=0.57520000 Y=0.49370000 Z=0.86310000 Ag NPT= 781 R0=.000010000 RMT= 2.12 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=0.25000000 Y=0.00000000 Z=0.06440000 MULT= 4 ISPLIT= 8 -5: X=0.75000000 Y=0.00000000 Z=0.93560000 -5: X=0.75000000 Y=0.50000000 Z=0.56440000 -5: X=0.25000000 Y=0.50000000 Z=0.43560000 O NPT= 781 R0=.000100000 RMT= 1.76 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.45490000 Y=0.03560000 Z=0.12710000 MULT= 8 ISPLIT= 8 -6: X=0.54510000 Y=0.96440000 Z=0.87290000 -6: X=0.95490000 Y=0.03560000 Z=0.87290000 -6: X=0.04510000 Y=0.96440000 Z=0.12710000 -6: X=0.54510000 Y=0.53560000 Z=0.62710000 -6: X=0.45490000 Y=0.46440000 Z=0.37290000 -6: X=0.04510000 Y=0.53560000 Z=0.37290000 -6: X=0.95490000 Y=0.46440000 Z=0.62710000 O NPT= 781 R0=.000100000 RMT= 1.76 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.11300000 Y=0.13080000 Z=0.58770000 MULT= 8 ISPLIT= 8 -7: X=0.88700000 Y=0.86920000 Z=0.41230000 -7: X=0.61300000 Y=0.13080000 Z=0.41230000 -7: X=0.38700000 Y=0.86920000 Z=0.58770000 -7: X=0.88700000 Y=0.63080000 Z=0.08770000 -7: X=0.11300000 Y=0.36920000 Z=0.91230000 -7: X=0.38700000 Y=0.63080000 Z=0.91230000 -7: X=0.61300000 Y=0.36920000 Z=0.08770000 O NPT= 781 R0=.000100000 RMT= 1.76 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000