CXZ LATTICE,NONEQUIV.ATOMS 12 15 B2/b MODE OF CALC=RELA unit=bohr 31.036862 22.342232 18.640259 90.000000 90.000000 88.330000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.59000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.41000000 Na NPT= 781 R0=.000100000 RMT= 2.00000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.21200000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.78800000 Na NPT= 781 R0=.000100000 RMT= 2.00000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.88200000 Y=0.51600000 Z=0.23500000 MULT= 4 ISPLIT=15 -3: X=0.11800000 Y=0.48400000 Z=0.76500000 -3: X=0.11800000 Y=0.98400000 Z=0.23500000 -3: X=0.88200000 Y=0.01600000 Z=0.76500000 Na NPT= 781 R0=.000100000 RMT= 2.00000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.65600000 Y=0.02400000 Z=0.35100000 MULT= 4 ISPLIT=15 -4: X=0.34400000 Y=0.97600000 Z=0.64900000 -4: X=0.34400000 Y=0.47600000 Z=0.35100000 -4: X=0.65600000 Y=0.52400000 Z=0.64900000 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 -5: X=0.79200000 Y=0.13200000 Z=0.32000000 MULT= 4 ISPLIT=15 -5: X=0.20800000 Y=0.86800000 Z=0.68000000 -5: X=0.20800000 Y=0.36800000 Z=0.32000000 -5: X=0.79200000 Y=0.63200000 Z=0.68000000 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 -6: X=0.70600000 Y=0.08300000 Z=0.10300000 MULT= 4 ISPLIT=15 -6: X=0.29400000 Y=0.91700000 Z=0.89700000 -6: X=0.29400000 Y=0.41700000 Z=0.10300000 -6: X=0.70600000 Y=0.58300000 Z=0.89700000 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 -7: X=0.83800000 Y=0.16800000 Z=0.08400000 MULT= 4 ISPLIT=15 -7: X=0.16200000 Y=0.83200000 Z=0.91600000 -7: X=0.16200000 Y=0.33200000 Z=0.08400000 -7: X=0.83800000 Y=0.66800000 Z=0.91600000 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=0.75400000 Y=0.42600000 Z=0.04500000 MULT= 4 ISPLIT=15 -8: X=0.24600000 Y=0.57400000 Z=0.95500000 -8: X=0.24600000 Y=0.07400000 Z=0.04500000 -8: X=0.75400000 Y=0.92600000 Z=0.95500000 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=0.66200000 Y=0.22700000 Z=0.27200000 MULT= 4 ISPLIT=15 -9: X=0.33800000 Y=0.77300000 Z=0.72800000 -9: X=0.33800000 Y=0.27300000 Z=0.27200000 -9: X=0.66200000 Y=0.72700000 Z=0.72800000 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=0.92200000 Y=0.01600000 Z=0.35700000 MULT= 4 ISPLIT=15 -10: X=0.07800000 Y=0.98400000 Z=0.64300000 -10: X=0.07800000 Y=0.48400000 Z=0.35700000 -10: X=0.92200000 Y=0.51600000 Z=0.64300000 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=0.53000000 Y=0.08100000 Z=0.48000000 MULT= 4 ISPLIT=15 -11: X=0.47000000 Y=0.91900000 Z=0.52000000 -11: X=0.47000000 Y=0.41900000 Z=0.48000000 -11: X=0.53000000 Y=0.58100000 Z=0.52000000 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=0.85900000 Y=0.30800000 Z=0.40700000 MULT= 4 ISPLIT=15 -12: X=0.14100000 Y=0.69200000 Z=0.59300000 -12: X=0.14100000 Y=0.19200000 Z=0.40700000 -12: X=0.85900000 Y=0.80800000 Z=0.59300000 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