CXZ LATTICE,NONEQUIV.ATOMS 5 15 B2/b MODE OF CALC=RELA unit=bohr 30.458228 10.446028 9.304067 90.000000 90.000000 87.525000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.22650000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.77350000 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 ATOM -2: X=0.68040000 Y=0.11290000 Z=0.23560000 MULT= 4 ISPLIT=15 -2: X=0.31960000 Y=0.88710000 Z=0.76440000 -2: X=0.31960000 Y=0.38710000 Z=0.23560000 -2: X=0.68040000 Y=0.61290000 Z=0.76440000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.78440000 Y=0.16900000 Z=0.02310000 MULT= 4 ISPLIT=15 -3: X=0.21560000 Y=0.83100000 Z=0.97690000 -3: X=0.21560000 Y=0.33100000 Z=0.02310000 -3: X=0.78440000 Y=0.66900000 Z=0.97690000 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=0.63780000 Y=0.39130000 Z=0.03000000 MULT= 4 ISPLIT=15 -4: X=0.36220000 Y=0.60870000 Z=0.97000000 -4: X=0.36220000 Y=0.10870000 Z=0.03000000 -4: X=0.63780000 Y=0.89130000 Z=0.97000000 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 -5: X=0.56990000 Y=0.08360000 Z=0.40440000 MULT= 4 ISPLIT=15 -5: X=0.43010000 Y=0.91640000 Z=0.59560000 -5: X=0.43010000 Y=0.41640000 Z=0.40440000 -5: X=0.56990000 Y=0.58360000 Z=0.59560000 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