CXZ LATTICE,NONEQUIV.ATOMS 16 15 B2/b MODE OF CALC=RELA unit=bohr 67.204331 22.939386 14.808272 90.000000 90.000000 79.440000 ATOM -1: X=0.82274000 Y=0.07992000 Z=0.21456000 MULT= 4 ISPLIT= 8 -1: X=0.17726000 Y=0.92008000 Z=0.78544000 -1: X=0.17726000 Y=0.42008000 Z=0.21456000 -1: X=0.82274000 Y=0.57992000 Z=0.78544000 Ta NPT= 781 R0=.000005000 RMT= 2.29 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.58258000 Y=0.07255000 Z=0.29764000 MULT= 4 ISPLIT= 8 -2: X=0.41742000 Y=0.92745000 Z=0.70236000 -2: X=0.41742000 Y=0.42745000 Z=0.29764000 -2: X=0.58258000 Y=0.57255000 Z=0.70236000 Ta NPT= 781 R0=.000005000 RMT= 2.29 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.95473000 Y=0.35233000 Z=0.01226000 MULT= 4 ISPLIT= 8 -3: X=0.04527000 Y=0.64767000 Z=0.98774000 -3: X=0.04527000 Y=0.14767000 Z=0.01226000 -3: X=0.95473000 Y=0.85233000 Z=0.98774000 S NPT= 781 R0=.000100000 RMT= 1.87 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=0.53820000 Y=0.07207000 Z=0.05978000 MULT= 4 ISPLIT= 8 -4: X=0.46180000 Y=0.92793000 Z=0.94022000 -4: X=0.46180000 Y=0.42793000 Z=0.05978000 -4: X=0.53820000 Y=0.57207000 Z=0.94022000 S NPT= 781 R0=.000100000 RMT= 1.87 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=0.94996000 Y=0.07791000 Z=0.30275000 MULT= 4 ISPLIT= 8 -5: X=0.05004000 Y=0.92209000 Z=0.69725000 -5: X=0.05004000 Y=0.42209000 Z=0.30275000 -5: X=0.94996000 Y=0.57791000 Z=0.69725000 S NPT= 781 R0=.000100000 RMT= 1.87 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=0.60564000 Y=0.22998000 Z=0.17142000 MULT= 4 ISPLIT= 8 -6: X=0.39436000 Y=0.77002000 Z=0.82858000 -6: X=0.39436000 Y=0.27002000 Z=0.17142000 -6: X=0.60564000 Y=0.72998000 Z=0.82858000 S NPT= 781 R0=.000100000 RMT= 1.87 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=0.64062000 Y=0.14523000 Z=0.36056000 MULT= 4 ISPLIT= 8 -7: X=0.35938000 Y=0.85477000 Z=0.63944000 -7: X=0.35938000 Y=0.35477000 Z=0.36056000 -7: X=0.64062000 Y=0.64523000 Z=0.63944000 S NPT= 781 R0=.000100000 RMT= 1.87 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 -8: X=0.88101000 Y=0.09630000 Z=0.04310000 MULT= 4 ISPLIT= 8 -8: X=0.11899000 Y=0.90370000 Z=0.95690000 -8: X=0.11899000 Y=0.40370000 Z=0.04310000 -8: X=0.88101000 Y=0.59630000 Z=0.95690000 S NPT= 781 R0=.000100000 RMT= 1.87 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 -9: X=0.83563000 Y=0.55369000 Z=0.09402000 MULT= 4 ISPLIT= 8 -9: X=0.16437000 Y=0.44631000 Z=0.90598000 -9: X=0.16437000 Y=0.94631000 Z=0.09402000 -9: X=0.83563000 Y=0.05369000 Z=0.90598000 S NPT= 781 R0=.000100000 RMT= 1.87 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 -10: X=0.86838000 Y=0.05102000 Z=0.45089000 MULT= 4 ISPLIT= 8 -10: X=0.13162000 Y=0.94898000 Z=0.54911000 -10: X=0.13162000 Y=0.44898000 Z=0.45089000 -10: X=0.86838000 Y=0.55102000 Z=0.54911000 S NPT= 781 R0=.000100000 RMT= 1.87 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 -11: X=0.68341000 Y=0.00320000 Z=0.00766000 MULT= 4 ISPLIT= 8 -11: X=0.31659000 Y=0.99680000 Z=0.99234000 -11: X=0.31659000 Y=0.49680000 Z=0.00766000 -11: X=0.68341000 Y=0.50320000 Z=0.99234000 S NPT= 781 R0=.000100000 RMT= 1.87 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 -12: X=0.79745000 Y=0.26023000 Z=0.23782000 MULT= 4 ISPLIT= 8 -12: X=0.20255000 Y=0.73977000 Z=0.76218000 -12: X=0.20255000 Y=0.23977000 Z=0.23782000 -12: X=0.79745000 Y=0.76023000 Z=0.76218000 S NPT= 781 R0=.000100000 RMT= 1.87 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=0.76566000 Y=0.00142000 Z=0.13619000 MULT= 4 ISPLIT= 8 -13: X=0.23434000 Y=0.99858000 Z=0.86381000 -13: X=0.23434000 Y=0.49858000 Z=0.13619000 -13: X=0.76566000 Y=0.50142000 Z=0.86381000 S NPT= 781 R0=.000100000 RMT= 1.87 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=0.96696000 Y=0.59337000 Z=0.18150000 MULT= 4 ISPLIT= 8 -14: X=0.03304000 Y=0.40663000 Z=0.81850000 -14: X=0.03304000 Y=0.90663000 Z=0.18150000 -14: X=0.96696000 Y=0.09337000 Z=0.81850000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.70927000 Y=0.24401000 Z=0.15540000 MULT= 4 ISPLIT= 8 -15: X=0.29073000 Y=0.75599000 Z=0.84460000 -15: X=0.29073000 Y=0.25599000 Z=0.15540000 -15: X=0.70927000 Y=0.74401000 Z=0.84460000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.88311000 Y=0.32931000 Z=0.27500000 MULT= 4 ISPLIT= 8 -16: X=0.11689000 Y=0.67069000 Z=0.72500000 -16: X=0.11689000 Y=0.17069000 Z=0.27500000 -16: X=0.88311000 Y=0.82931000 Z=0.72500000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000