CXZ LATTICE,NONEQUIV.ATOMS 15 5 B2 MODE OF CALC=RELA unit=bohr 33.380122 12.809887 19.273317 90.000000 90.000000 73.360000 ATOM -1: X=0.92080000 Y=0.74720000 Z=0.33680000 MULT= 2 ISPLIT= 8 -1: X=0.07920000 Y=0.25280000 Z=0.33680000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.41460000 Y=0.26570000 Z=0.32680000 MULT= 2 ISPLIT= 8 -2: X=0.58540000 Y=0.73430000 Z=0.32680000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.74490000 Y=0.25310000 Z=0.32660000 MULT= 2 ISPLIT= 8 -3: X=0.25510000 Y=0.74690000 Z=0.32660000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.75170000 Y=0.25140000 Z=0.00260000 MULT= 2 ISPLIT= 8 -4: X=0.24830000 Y=0.74860000 Z=0.00260000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.91280000 Y=0.26280000 Z=0.50720000 MULT= 2 ISPLIT= 8 -5: X=0.08720000 Y=0.73720000 Z=0.50720000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.57950000 Y=0.25690000 Z=0.50460000 MULT= 2 ISPLIT= 8 -6: X=0.42050000 Y=0.74310000 Z=0.50460000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.67360000 Y=0.50150000 Z=0.16910000 MULT= 2 ISPLIT= 8 -7: X=0.32640000 Y=0.49850000 Z=0.16910000 Al NPT= 781 R0=.000100000 RMT= 2.30 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 -8: X=0.85330000 Y=0.33860000 Z=0.00810000 MULT= 2 ISPLIT= 8 -8: X=0.14670000 Y=0.66140000 Z=0.00810000 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.51650000 Y=0.32970000 Z=0.00330000 MULT= 2 ISPLIT= 8 -9: X=0.48350000 Y=0.67030000 Z=0.00330000 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.68630000 Y=0.33170000 Z=0.49920000 MULT= 2 ISPLIT= 8 -10: X=0.31370000 Y=0.66830000 Z=0.49920000 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.00000000 Y=0.50000000 Z=0.18800000 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=.000100000 RMT= 2.30 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 -12: X=0.58660000 Y=0.25640000 Z=0.16850000 MULT= 2 ISPLIT= 8 -12: X=0.41340000 Y=0.74360000 Z=0.16850000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.74960000 Y=0.25760000 Z=0.65810000 MULT= 2 ISPLIT= 8 -13: X=0.25040000 Y=0.74240000 Z=0.65810000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.91930000 Y=0.25750000 Z=0.17000000 MULT= 2 ISPLIT= 8 -14: X=0.08070000 Y=0.74250000 Z=0.17000000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.00000000 Y=0.50000000 Z=0.84510000 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=.000100000 RMT= 2.30 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000