P LATTICE,NONEQUIV.ATOMS 8 127 P4/mbm MODE OF CALC=RELA unit=bohr 23.040675 23.040675 7.302469 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 Au NPT= 781 R0=.000005000 RMT= 2.12 Z: 79.00000 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=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.00 Z: 83.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.22950000 Y=0.05020000 Z=0.50000000 MULT= 8 ISPLIT= 8 -3: X=0.77050000 Y=0.94980000 Z=0.50000000 -3: X=0.94980000 Y=0.22950000 Z=0.50000000 -3: X=0.05020000 Y=0.77050000 Z=0.50000000 -3: X=0.27050000 Y=0.55020000 Z=0.50000000 -3: X=0.72950000 Y=0.44980000 Z=0.50000000 -3: X=0.44980000 Y=0.27050000 Z=0.50000000 -3: X=0.55020000 Y=0.72950000 Z=0.50000000 Bi NPT= 781 R0=.000005000 RMT= 2.00 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 -4: X=0.70200000 Y=0.20200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.29800000 Y=0.79800000 Z=0.00000000 -4: X=0.79800000 Y=0.70200000 Z=0.00000000 -4: X=0.20200000 Y=0.29800000 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 2.24 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.01000000 Y=0.33400000 Z=0.00000000 MULT= 8 ISPLIT= 8 -6: X=0.99000000 Y=0.66600000 Z=0.00000000 -6: X=0.66600000 Y=0.01000000 Z=0.00000000 -6: X=0.33400000 Y=0.99000000 Z=0.00000000 -6: X=0.49000000 Y=0.83400000 Z=0.00000000 -6: X=0.51000000 Y=0.16600000 Z=0.00000000 -6: X=0.16600000 Y=0.49000000 Z=0.00000000 -6: X=0.83400000 Y=0.51000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.63 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=0.21200000 Y=0.71200000 Z=0.50000000 MULT= 4 ISPLIT= 8 -7: X=0.78800000 Y=0.28800000 Z=0.50000000 -7: X=0.28800000 Y=0.21200000 Z=0.50000000 -7: X=0.71200000 Y=0.78800000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -8: X=0.12500000 Y=0.11300000 Z=0.00000000 MULT= 8 ISPLIT= 8 -8: X=0.87500000 Y=0.88700000 Z=0.00000000 -8: X=0.88700000 Y=0.12500000 Z=0.00000000 -8: X=0.11300000 Y=0.87500000 Z=0.00000000 -8: X=0.37500000 Y=0.61300000 Z=0.00000000 -8: X=0.62500000 Y=0.38700000 Z=0.00000000 -8: X=0.38700000 Y=0.37500000 Z=0.00000000 -8: X=0.61300000 Y=0.62500000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000