R LATTICE,NONEQUIV.ATOMS 12 146 R3 MODE OF CALC=RELA unit=bohr 23.540318 23.540318 32.707376 90.000000 90.000000120.000000 ATOM -1: X=0.50813000 Y=0.50697000 Z=0.98517000 MULT= 3 ISPLIT= 8 -1: X=0.50697000 Y=0.98517000 Z=0.50813000 -1: X=0.98517000 Y=0.50813000 Z=0.50697000 W NPT= 781 R0=.000005000 RMT= 2.26 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=0.00106000 Y=0.00106000 Z=0.00106000 MULT= 1 ISPLIT= 4 W NPT= 781 R0=.000005000 RMT= 2.26 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 -3: X=0.26600000 Y=0.41959000 Z=0.08160000 MULT= 3 ISPLIT= 8 -3: X=0.41959000 Y=0.08160000 Z=0.26600000 -3: X=0.08160000 Y=0.26600000 Z=0.41959000 Cl NPT= 781 R0=.000100000 RMT= 1.94 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=0.57300000 Y=0.42629000 Z=0.22510000 MULT= 3 ISPLIT= 8 -4: X=0.42629000 Y=0.22510000 Z=0.57300000 -4: X=0.22510000 Y=0.57300000 Z=0.42629000 Cl NPT= 781 R0=.000100000 RMT= 1.94 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=0.56410000 Y=0.26719000 Z=0.92720000 MULT= 3 ISPLIT= 8 -5: X=0.26719000 Y=0.92720000 Z=0.56410000 -5: X=0.92720000 Y=0.56410000 Z=0.26719000 Cl NPT= 781 R0=.000100000 RMT= 1.94 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=0.43190000 Y=0.72940000 Z=0.07030000 MULT= 3 ISPLIT= 8 -6: X=0.72940000 Y=0.07030000 Z=0.43190000 -6: X=0.07030000 Y=0.43190000 Z=0.72940000 Cl NPT= 781 R0=.000100000 RMT= 1.94 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=0.76190000 Y=0.92539000 Z=0.07210000 MULT= 3 ISPLIT= 8 -7: X=0.92539000 Y=0.07210000 Z=0.76190000 -7: X=0.07210000 Y=0.76190000 Z=0.92539000 Cl NPT= 781 R0=.000100000 RMT= 1.94 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 -8: X=0.23110000 Y=0.07860000 Z=0.92250000 MULT= 3 ISPLIT= 8 -8: X=0.07860000 Y=0.92250000 Z=0.23110000 -8: X=0.92250000 Y=0.23110000 Z=0.07860000 Cl NPT= 781 R0=.000100000 RMT= 1.94 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 -9: X=0.58990000 Y=0.91530000 Z=0.73180000 MULT= 3 ISPLIT= 8 -9: X=0.91530000 Y=0.73180000 Z=0.58990000 -9: X=0.73180000 Y=0.58990000 Z=0.91530000 Cl NPT= 781 R0=.000100000 RMT= 1.94 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 -10: X=0.42780000 Y=0.56249000 Z=0.76370000 MULT= 3 ISPLIT= 8 -10: X=0.56249000 Y=0.76370000 Z=0.42780000 -10: X=0.76370000 Y=0.42780000 Z=0.56249000 Cl NPT= 781 R0=.000100000 RMT= 1.94 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 -11: X=0.17200000 Y=0.16900000 Z=0.67100000 MULT= 3 ISPLIT= 8 -11: X=0.16900000 Y=0.67100000 Z=0.17200000 -11: X=0.67100000 Y=0.17200000 Z=0.16900000 Li NPT= 781 R0=.000100000 RMT= 2.01 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.35233000 Y=0.35233000 Z=0.35233000 MULT= 1 ISPLIT= 4 Li NPT= 781 R0=.000100000 RMT= 2.01 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000