H LATTICE,NONEQUIV.ATOMS 7 176 P63/m MODE OF CALC=RELA unit=bohr 16.799665 16.799665 32.529746 90.000000 90.000000120.000000 ATOM -1: X=0.17582000 Y=0.47452000 Z=0.16535000 MULT=12 ISPLIT= 8 -1: X=0.82418000 Y=0.52548000 Z=0.83465000 -1: X=0.70130000 Y=0.17582000 Z=0.66535000 -1: X=0.29870000 Y=0.82418000 Z=0.33465000 -1: X=0.52548000 Y=0.70130000 Z=0.16535000 -1: X=0.47452000 Y=0.29870000 Z=0.83465000 -1: X=0.82418000 Y=0.52548000 Z=0.66535000 -1: X=0.17582000 Y=0.47452000 Z=0.33465000 -1: X=0.29870000 Y=0.82418000 Z=0.16535000 -1: X=0.70130000 Y=0.17582000 Z=0.83465000 -1: X=0.47452000 Y=0.29870000 Z=0.66535000 -1: X=0.52548000 Y=0.70130000 Z=0.33465000 W NPT= 781 R0=.000005000 RMT= 2.27 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=0.48250000 Y=0.06640000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.51750000 Y=0.93360000 Z=0.75000000 -2: X=0.41610000 Y=0.48250000 Z=0.75000000 -2: X=0.58390000 Y=0.51750000 Z=0.25000000 -2: X=0.93360000 Y=0.41610000 Z=0.25000000 -2: X=0.06640000 Y=0.58390000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.06 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 -3: X=0.20051000 Y=0.27011000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.79949000 Y=0.72989000 Z=0.75000000 -3: X=0.93040000 Y=0.20051000 Z=0.75000000 -3: X=0.06960000 Y=0.79949000 Z=0.25000000 -3: X=0.72989000 Y=0.93040000 Z=0.25000000 -3: X=0.27011000 Y=0.06960000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.06 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=0.37545000 Y=0.47227000 Z=0.07493000 MULT=12 ISPLIT= 8 -4: X=0.62455000 Y=0.52773000 Z=0.92507000 -4: X=0.90318000 Y=0.37545000 Z=0.57493000 -4: X=0.09682000 Y=0.62455000 Z=0.42507000 -4: X=0.52773000 Y=0.90318000 Z=0.07493000 -4: X=0.47227000 Y=0.09682000 Z=0.92507000 -4: X=0.62455000 Y=0.52773000 Z=0.57493000 -4: X=0.37545000 Y=0.47227000 Z=0.42507000 -4: X=0.09682000 Y=0.62455000 Z=0.07493000 -4: X=0.90318000 Y=0.37545000 Z=0.92507000 -4: X=0.47227000 Y=0.09682000 Z=0.57493000 -4: X=0.52773000 Y=0.90318000 Z=0.42507000 Cl NPT= 781 R0=.000100000 RMT= 2.06 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=0.25503000 Y=0.03738000 Z=0.09651000 MULT=12 ISPLIT= 8 -5: X=0.74497000 Y=0.96262000 Z=0.90349000 -5: X=0.21765000 Y=0.25503000 Z=0.59651000 -5: X=0.78235000 Y=0.74497000 Z=0.40349000 -5: X=0.96262000 Y=0.21765000 Z=0.09651000 -5: X=0.03738000 Y=0.78235000 Z=0.90349000 -5: X=0.74497000 Y=0.96262000 Z=0.59651000 -5: X=0.25503000 Y=0.03738000 Z=0.40349000 -5: X=0.78235000 Y=0.74497000 Z=0.09651000 -5: X=0.21765000 Y=0.25503000 Z=0.90349000 -5: X=0.03738000 Y=0.78235000 Z=0.59651000 -5: X=0.96262000 Y=0.21765000 Z=0.40349000 Cl NPT= 781 R0=.000100000 RMT= 2.06 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=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -6: X=0.66666667 Y=0.33333333 Z=0.75000000 C NPT= 781 R0=.000100000 RMT= 1.76 Z: 6.00000 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 Li NPT= 781 R0=.000100000 RMT= 2.28 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000