B LATTICE,NONEQUIV.ATOMS 4 72 Ibam MODE OF CALC=RELA unit=bohr 9.841694 34.092549 9.446741 90.000000 90.000000 90.000000 ATOM -1: X=0.23600000 Y=0.10600000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.76400000 Y=0.89400000 Z=0.00000000 -1: X=0.76400000 Y=0.10600000 Z=0.50000000 -1: X=0.23600000 Y=0.89400000 Z=0.50000000 Bi NPT= 781 R0=.000005000 RMT= 1.87 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=0.21100000 Y=0.20600000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.78900000 Y=0.79400000 Z=0.00000000 -2: X=0.78900000 Y=0.20600000 Z=0.50000000 -2: X=0.21100000 Y=0.79400000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -3: X=0.27200000 Y=0.42900000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.72800000 Y=0.57100000 Z=0.00000000 -3: X=0.72800000 Y=0.42900000 Z=0.50000000 -3: X=0.27200000 Y=0.57100000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -4: X=0.00000000 Y=0.21000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.79000000 Z=0.75000000 -4: X=0.00000000 Y=0.21000000 Z=0.75000000 -4: X=0.00000000 Y=0.79000000 Z=0.25000000 Li NPT= 781 R0=.000100000 RMT= 1.41 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000