CXZ LATTICE,NONEQUIV.ATOMS 4 15 B2/b MODE OF CALC=RELA unit=bohr 17.290994 10.011013 10.011013 90.000000 90.000000 54.927000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.75000000 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=0.75000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=15 -2: X=0.25000000 Y=0.50000000 Z=0.25000000 Al NPT= 781 R0=.000100000 RMT= 2.00000 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=0.73480000 Y=0.28230000 Z=0.01710000 MULT= 4 ISPLIT=15 -3: X=0.26520000 Y=0.71770000 Z=0.98290000 -3: X=0.26520000 Y=0.21770000 Z=0.01710000 -3: X=0.73480000 Y=0.78230000 Z=0.98290000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.25000000 Z=0.78040000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.75000000 Z=0.21960000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000