CXZ LATTICE,NONEQUIV.ATOMS 24 12 B2/m MODE OF CALC=RELA unit=bohr 49.057290 26.985289 9.902165 90.000000 90.000000 77.500000 ATOM -1: X=0.30700000 Y=0.14900000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.69300000 Y=0.85100000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.82300000 Y=0.82100000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.17700000 Y=0.17900000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.83400000 Y=0.24700000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.16600000 Y=0.75300000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.63900000 Y=0.07000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.36100000 Y=0.93000000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.87100000 Y=0.60800000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.12900000 Y=0.39200000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.96700000 Y=0.22600000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.03300000 Y=0.77400000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.52100000 Y=0.10200000 Z=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.47900000 Y=0.89800000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.55500000 Y=0.45700000 Z=0.00000000 MULT= 2 ISPLIT= 8 -8: X=0.44500000 Y=0.54300000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.99200000 Y=0.40300000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.00800000 Y=0.59700000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.78700000 Y=0.47700000 Z=0.00000000 MULT= 2 ISPLIT= 8 -10: X=0.21300000 Y=0.52300000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 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=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.75000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -12: X=0.25000000 Y=0.00000000 Z=0.25000000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.92100000 Y=0.90900000 Z=0.00000000 MULT= 2 ISPLIT= 8 -13: X=0.07900000 Y=0.09100000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.83200000 Y=0.03300000 Z=0.00000000 MULT= 2 ISPLIT= 8 -14: X=0.16800000 Y=0.96700000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.74400000 Y=0.15700000 Z=0.00000000 MULT= 2 ISPLIT= 8 -15: X=0.25600000 Y=0.84300000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.68700000 Y=0.63800000 Z=0.00000000 MULT= 2 ISPLIT= 8 -16: X=0.31300000 Y=0.36200000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.40000000 Y=0.23400000 Z=0.00000000 MULT= 2 ISPLIT= 8 -17: X=0.60000000 Y=0.76600000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.65100000 Y=0.28700000 Z=0.00000000 MULT= 2 ISPLIT= 8 -18: X=0.34900000 Y=0.71300000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.67000000 Y=0.46600000 Z=0.00000000 MULT= 2 ISPLIT= 8 -19: X=0.33000000 Y=0.53400000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.47900000 Y=0.32200000 Z=0.00000000 MULT= 2 ISPLIT= 8 -20: X=0.52100000 Y=0.67800000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.57000000 Y=0.25200000 Z=0.25000000 MULT= 4 ISPLIT= 8 -21: X=0.43000000 Y=0.74800000 Z=0.75000000 -21: X=0.43000000 Y=0.74800000 Z=0.25000000 -21: X=0.57000000 Y=0.25200000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.73200000 Y=0.32700000 Z=0.25000000 MULT= 4 ISPLIT= 8 -22: X=0.26800000 Y=0.67300000 Z=0.75000000 -22: X=0.26800000 Y=0.67300000 Z=0.25000000 -22: X=0.73200000 Y=0.32700000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.89200000 Y=0.39800000 Z=0.25000000 MULT= 4 ISPLIT= 8 -23: X=0.10800000 Y=0.60200000 Z=0.75000000 -23: X=0.10800000 Y=0.60200000 Z=0.25000000 -23: X=0.89200000 Y=0.39800000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.91400000 Y=0.06900000 Z=0.25000000 MULT= 4 ISPLIT= 8 -24: X=0.08600000 Y=0.93100000 Z=0.75000000 -24: X=0.08600000 Y=0.93100000 Z=0.25000000 -24: X=0.91400000 Y=0.06900000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000