B LATTICE,NONEQUIV.ATOMS 2 220 I-43d MODE OF CALC=RELA unit=bohr 18.494372 18.494372 18.494372 90.000000 90.000000 90.000000 ATOM -1: X=0.07400000 Y=0.07400000 Z=0.07400000 MULT= 8 ISPLIT=15 -1: X=0.32400000 Y=0.67600000 Z=0.17600000 -1: X=0.07400000 Y=0.92600000 Z=0.42600000 -1: X=0.92600000 Y=0.42600000 Z=0.07400000 -1: X=0.17600000 Y=0.67600000 Z=0.82400000 -1: X=0.17600000 Y=0.32400000 Z=0.67600000 -1: X=0.92600000 Y=0.57400000 Z=0.42600000 -1: X=0.32400000 Y=0.32400000 Z=0.32400000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.37500000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT=15 -2: X=0.25000000 Y=0.37500000 Z=0.00000000 -2: X=0.62500000 Y=0.50000000 Z=0.25000000 -2: X=0.25000000 Y=0.62500000 Z=0.50000000 -2: X=0.00000000 Y=0.25000000 Z=0.37500000 -2: X=0.00000000 Y=0.75000000 Z=0.12500000 Bi NPT= 781 R0=.000005000 RMT= 2.00000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000