H LATTICE,NONEQUIV.ATOMS 7 176 P63/m MODE OF CALC=RELA unit=bohr 16.697620 16.697620 33.712714 90.000000 90.000000120.000000 ATOM -1: X=0.17620000 Y=0.48085000 Z=0.16394000 MULT=12 ISPLIT= 8 -1: X=0.82380000 Y=0.51915000 Z=0.83606000 -1: X=0.69535000 Y=0.17620000 Z=0.66394000 -1: X=0.30465000 Y=0.82380000 Z=0.33606000 -1: X=0.51915000 Y=0.69535000 Z=0.16394000 -1: X=0.48085000 Y=0.30465000 Z=0.83606000 -1: X=0.82380000 Y=0.51915000 Z=0.66394000 -1: X=0.17620000 Y=0.48085000 Z=0.33606000 -1: X=0.30465000 Y=0.82380000 Z=0.16394000 -1: X=0.69535000 Y=0.17620000 Z=0.83606000 -1: X=0.48085000 Y=0.30465000 Z=0.66394000 -1: X=0.51915000 Y=0.69535000 Z=0.33606000 W NPT= 781 R0=.000005000 RMT= 2.24 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 1.83 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.18930000 Y=0.27240000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.81070000 Y=0.72760000 Z=0.75000000 -3: X=0.91690000 Y=0.18930000 Z=0.75000000 -3: X=0.08310000 Y=0.81070000 Z=0.25000000 -3: X=0.72760000 Y=0.91690000 Z=0.25000000 -3: X=0.27240000 Y=0.08310000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.07 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.48630000 Y=0.06270000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.51370000 Y=0.93730000 Z=0.75000000 -4: X=0.42360000 Y=0.48630000 Z=0.75000000 -4: X=0.57640000 Y=0.51370000 Z=0.25000000 -4: X=0.93730000 Y=0.42360000 Z=0.25000000 -4: X=0.06270000 Y=0.57640000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.07 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.36820000 Y=0.47460000 Z=0.07184000 MULT=12 ISPLIT= 8 -5: X=0.63180000 Y=0.52540000 Z=0.92816000 -5: X=0.89360000 Y=0.36820000 Z=0.57184000 -5: X=0.10640000 Y=0.63180000 Z=0.42816000 -5: X=0.52540000 Y=0.89360000 Z=0.07184000 -5: X=0.47460000 Y=0.10640000 Z=0.92816000 -5: X=0.63180000 Y=0.52540000 Z=0.57184000 -5: X=0.36820000 Y=0.47460000 Z=0.42816000 -5: X=0.10640000 Y=0.63180000 Z=0.07184000 -5: X=0.89360000 Y=0.36820000 Z=0.92816000 -5: X=0.47460000 Y=0.10640000 Z=0.57184000 -5: X=0.52540000 Y=0.89360000 Z=0.42816000 Cl NPT= 781 R0=.000100000 RMT= 2.07 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.26850000 Y=0.04430000 Z=0.10039000 MULT=12 ISPLIT= 8 -6: X=0.73150000 Y=0.95570000 Z=0.89961000 -6: X=0.22420000 Y=0.26850000 Z=0.60039000 -6: X=0.77580000 Y=0.73150000 Z=0.39961000 -6: X=0.95570000 Y=0.22420000 Z=0.10039000 -6: X=0.04430000 Y=0.77580000 Z=0.89961000 -6: X=0.73150000 Y=0.95570000 Z=0.60039000 -6: X=0.26850000 Y=0.04430000 Z=0.39961000 -6: X=0.77580000 Y=0.73150000 Z=0.10039000 -6: X=0.22420000 Y=0.26850000 Z=0.89961000 -6: X=0.04430000 Y=0.77580000 Z=0.60039000 -6: X=0.95570000 Y=0.22420000 Z=0.39961000 Cl NPT= 781 R0=.000100000 RMT= 2.07 Z: 17.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -7: X=0.00000000 Y=0.00000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000