CXZ LATTICE,NONEQUIV.ATOMS 12 15 B2/b MODE OF CALC=RELA unit=bohr 33.045641 23.338118 18.942615 90.000000 90.000000 89.410000 ATOM -1: X=0.65970000 Y=0.02460000 Z=0.15530000 MULT= 4 ISPLIT=15 -1: X=0.34030000 Y=0.97540000 Z=0.84470000 -1: X=0.34030000 Y=0.47540000 Z=0.15530000 -1: X=0.65970000 Y=0.52460000 Z=0.84470000 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 -2: X=0.79140000 Y=0.12550000 Z=0.17690000 MULT= 4 ISPLIT=15 -2: X=0.20860000 Y=0.87450000 Z=0.82310000 -2: X=0.20860000 Y=0.37450000 Z=0.17690000 -2: X=0.79140000 Y=0.62550000 Z=0.82310000 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=0.71100000 Y=0.08210000 Z=0.39270000 MULT= 4 ISPLIT=15 -3: X=0.28900000 Y=0.91790000 Z=0.60730000 -3: X=0.28900000 Y=0.41790000 Z=0.39270000 -3: X=0.71100000 Y=0.58210000 Z=0.60730000 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 -4: X=0.00000000 Y=0.25000000 Z=0.88470000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.75000000 Z=0.11530000 Rb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.25000000 Z=0.27990000 MULT= 2 ISPLIT=15 -5: X=0.00000000 Y=0.75000000 Z=0.72010000 Rb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.89050000 Y=0.52310000 Z=0.25000000 MULT= 4 ISPLIT=15 -6: X=0.10950000 Y=0.47690000 Z=0.75000000 -6: X=0.10950000 Y=0.97690000 Z=0.25000000 -6: X=0.89050000 Y=0.02310000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.83730000 Y=0.17170000 Z=0.40870000 MULT= 4 ISPLIT=15 -7: X=0.16270000 Y=0.82830000 Z=0.59130000 -7: X=0.16270000 Y=0.32830000 Z=0.40870000 -7: X=0.83730000 Y=0.67170000 Z=0.59130000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.74090000 Y=0.56760000 Z=0.04550000 MULT= 4 ISPLIT=15 -8: X=0.25910000 Y=0.43240000 Z=0.95450000 -8: X=0.25910000 Y=0.93240000 Z=0.04550000 -8: X=0.74090000 Y=0.06760000 Z=0.95450000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.66740000 Y=0.21920000 Z=0.22330000 MULT= 4 ISPLIT=15 -9: X=0.33260000 Y=0.78080000 Z=0.77670000 -9: X=0.33260000 Y=0.28080000 Z=0.22330000 -9: X=0.66740000 Y=0.71920000 Z=0.77670000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.91420000 Y=0.02060000 Z=0.13250000 MULT= 4 ISPLIT=15 -10: X=0.08580000 Y=0.97940000 Z=0.86750000 -10: X=0.08580000 Y=0.47940000 Z=0.13250000 -10: X=0.91420000 Y=0.52060000 Z=0.86750000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.53320000 Y=0.08070000 Z=0.03610000 MULT= 4 ISPLIT=15 -11: X=0.46680000 Y=0.91930000 Z=0.96390000 -11: X=0.46680000 Y=0.41930000 Z=0.03610000 -11: X=0.53320000 Y=0.58070000 Z=0.96390000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.85030000 Y=0.30420000 Z=0.08520000 MULT= 4 ISPLIT=15 -12: X=0.14970000 Y=0.69580000 Z=0.91480000 -12: X=0.14970000 Y=0.19580000 Z=0.08520000 -12: X=0.85030000 Y=0.80420000 Z=0.91480000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000