P LATTICE,NONEQUIV.ATOMS 7 55 Pbam MODE OF CALC=RELA unit=bohr 14.592465 15.329458 10.777108 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.23940000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.76060000 -1: X=0.50000000 Y=0.00000000 Z=0.23940000 -1: X=0.50000000 Y=0.00000000 Z=0.76060000 Al NPT= 781 R0=.000100000 RMT= 1.62 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.14740000 Y=0.15960000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.85260000 Y=0.84040000 Z=0.00000000 -2: X=0.35260000 Y=0.65960000 Z=0.00000000 -2: X=0.64740000 Y=0.34040000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 1.62 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.32890000 Y=0.33210000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.67110000 Y=0.66790000 Z=0.50000000 -3: X=0.17110000 Y=0.83210000 Z=0.50000000 -3: X=0.82890000 Y=0.16790000 Z=0.50000000 Bi NPT= 781 R0=.000005000 RMT= 2.20 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=0.35700000 Y=0.07100000 Z=0.50000000 MULT= 4 ISPLIT= 8 -4: X=0.64300000 Y=0.92900000 Z=0.50000000 -4: X=0.14300000 Y=0.57100000 Z=0.50000000 -4: X=0.85700000 Y=0.42900000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.62 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 -5: X=0.36100000 Y=0.08700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.63900000 Y=0.91300000 Z=0.00000000 -5: X=0.13900000 Y=0.58700000 Z=0.00000000 -5: X=0.86100000 Y=0.41300000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.12800000 Y=0.29400000 Z=0.24900000 MULT= 8 ISPLIT= 8 -6: X=0.87200000 Y=0.70600000 Z=0.75100000 -6: X=0.12800000 Y=0.29400000 Z=0.75100000 -6: X=0.87200000 Y=0.70600000 Z=0.24900000 -6: X=0.37200000 Y=0.79400000 Z=0.24900000 -6: X=0.62800000 Y=0.20600000 Z=0.75100000 -6: X=0.37200000 Y=0.79400000 Z=0.75100000 -6: X=0.62800000 Y=0.20600000 Z=0.24900000 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.50000000 Y=0.50000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000