CXZ LATTICE,NONEQUIV.ATOMS 16 15 B2/b MODE OF CALC=RELA unit=bohr 28.137644 19.550540 16.694030 90.000000 90.000000 87.010000 ATOM -1: X=0.83593000 Y=0.30415000 Z=0.49786000 MULT= 4 ISPLIT= 8 -1: X=0.16407000 Y=0.69585000 Z=0.50214000 -1: X=0.16407000 Y=0.19585000 Z=0.49786000 -1: X=0.83593000 Y=0.80415000 Z=0.50214000 Te NPT= 781 R0=.000010000 RMT= 1.92 Z: 52.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 1.92 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.83726000 Y=0.05829000 Z=0.26545000 MULT= 4 ISPLIT= 8 -3: X=0.16274000 Y=0.94171000 Z=0.73455000 -3: X=0.16274000 Y=0.44171000 Z=0.26545000 -3: X=0.83726000 Y=0.55829000 Z=0.73455000 Zn NPT= 781 R0=.000050000 RMT= 1.90 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 -4: X=0.79643000 Y=0.42673000 Z=0.13798000 MULT= 4 ISPLIT= 8 -4: X=0.20357000 Y=0.57327000 Z=0.86202000 -4: X=0.20357000 Y=0.07327000 Z=0.13798000 -4: X=0.79643000 Y=0.92673000 Z=0.86202000 Zn NPT= 781 R0=.000050000 RMT= 1.90 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 -5: X=0.63787000 Y=0.24260000 Z=0.36122000 MULT= 4 ISPLIT= 8 -5: X=0.36213000 Y=0.75740000 Z=0.63878000 -5: X=0.36213000 Y=0.25740000 Z=0.36122000 -5: X=0.63787000 Y=0.74260000 Z=0.63878000 Zn NPT= 781 R0=.000050000 RMT= 1.90 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 -6: X=0.47351000 Y=0.05220000 Z=0.14948000 MULT= 4 ISPLIT= 8 -6: X=0.52649000 Y=0.94780000 Z=0.85052000 -6: X=0.52649000 Y=0.44780000 Z=0.14948000 -6: X=0.47351000 Y=0.55220000 Z=0.85052000 Zn NPT= 781 R0=.000050000 RMT= 1.90 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 -7: X=0.00000000 Y=0.25000000 Z=0.20099000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.75000000 Z=0.79901000 Zn NPT= 781 R0=.000050000 RMT= 1.90 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 -8: X=0.92890000 Y=0.15730000 Z=0.02090000 MULT= 4 ISPLIT= 8 -8: X=0.07110000 Y=0.84270000 Z=0.97910000 -8: X=0.07110000 Y=0.34270000 Z=0.02090000 -8: X=0.92890000 Y=0.65730000 Z=0.97910000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -9: X=0.92700000 Y=0.43880000 Z=0.16300000 MULT= 4 ISPLIT= 8 -9: X=0.07300000 Y=0.56120000 Z=0.83700000 -9: X=0.07300000 Y=0.06120000 Z=0.16300000 -9: X=0.92700000 Y=0.93880000 Z=0.83700000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -10: X=0.89930000 Y=0.20410000 Z=0.34400000 MULT= 4 ISPLIT= 8 -10: X=0.10070000 Y=0.79590000 Z=0.65600000 -10: X=0.10070000 Y=0.29590000 Z=0.34400000 -10: X=0.89930000 Y=0.70410000 Z=0.65600000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -11: X=0.76320000 Y=0.39770000 Z=0.34980000 MULT= 4 ISPLIT= 8 -11: X=0.23680000 Y=0.60230000 Z=0.65020000 -11: X=0.23680000 Y=0.10230000 Z=0.34980000 -11: X=0.76320000 Y=0.89770000 Z=0.65020000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -12: X=0.74340000 Y=0.17930000 Z=0.48050000 MULT= 4 ISPLIT= 8 -12: X=0.25660000 Y=0.82070000 Z=0.51950000 -12: X=0.25660000 Y=0.32070000 Z=0.48050000 -12: X=0.74340000 Y=0.67930000 Z=0.51950000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -13: X=0.72450000 Y=0.09850000 Z=0.15400000 MULT= 4 ISPLIT= 8 -13: X=0.27550000 Y=0.90150000 Z=0.84600000 -13: X=0.27550000 Y=0.40150000 Z=0.15400000 -13: X=0.72450000 Y=0.59850000 Z=0.84600000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -14: X=0.60900000 Y=0.29880000 Z=0.15730000 MULT= 4 ISPLIT= 8 -14: X=0.39100000 Y=0.70120000 Z=0.84270000 -14: X=0.39100000 Y=0.20120000 Z=0.15730000 -14: X=0.60900000 Y=0.79880000 Z=0.84270000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -15: X=0.57440000 Y=0.07170000 Z=0.00270000 MULT= 4 ISPLIT= 8 -15: X=0.42560000 Y=0.92830000 Z=0.99730000 -15: X=0.42560000 Y=0.42830000 Z=0.00270000 -15: X=0.57440000 Y=0.57170000 Z=0.99730000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -16: X=0.57120000 Y=0.07100000 Z=0.34040000 MULT= 4 ISPLIT= 8 -16: X=0.42880000 Y=0.92900000 Z=0.65960000 -16: X=0.42880000 Y=0.42900000 Z=0.34040000 -16: X=0.57120000 Y=0.57100000 Z=0.65960000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000