H LATTICE,NONEQUIV.ATOMS 7 165 P-3c1 MODE OF CALC=RELA unit=bohr 16.597465 16.597465 17.986413 90.000000 90.000000120.000000 ATOM -1: X=0.30000000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.70000000 Y=0.00000000 Z=0.75000000 -1: X=0.00000000 Y=0.30000000 Z=0.25000000 -1: X=0.00000000 Y=0.70000000 Z=0.75000000 -1: X=0.70000000 Y=0.70000000 Z=0.25000000 -1: X=0.30000000 Y=0.30000000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 1.56 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.36280000 Y=0.34260000 Z=0.03710000 MULT=12 ISPLIT= 8 -2: X=0.63720000 Y=0.65740000 Z=0.96290000 -2: X=0.65740000 Y=0.02020000 Z=0.03710000 -2: X=0.34260000 Y=0.97980000 Z=0.96290000 -2: X=0.65740000 Y=0.63720000 Z=0.53710000 -2: X=0.34260000 Y=0.36280000 Z=0.46290000 -2: X=0.97980000 Y=0.63720000 Z=0.03710000 -2: X=0.02020000 Y=0.36280000 Z=0.96290000 -2: X=0.36280000 Y=0.02020000 Z=0.53710000 -2: X=0.63720000 Y=0.97980000 Z=0.46290000 -2: X=0.97980000 Y=0.34260000 Z=0.53710000 -2: X=0.02020000 Y=0.65740000 Z=0.46290000 Li NPT= 781 R0=.000100000 RMT= 1.56 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 -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 Sc NPT= 781 R0=.000050000 RMT= 1.93 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.23609000 MULT= 4 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.76391000 -4: X=0.33333333 Y=0.66666667 Z=0.73609000 -4: X=0.66666667 Y=0.33333333 Z=0.26391000 Sc NPT= 781 R0=.000050000 RMT= 1.93 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.44650000 Y=0.21540000 Z=0.14500000 MULT=12 ISPLIT= 8 -5: X=0.55350000 Y=0.78460000 Z=0.85500000 -5: X=0.78460000 Y=0.23110000 Z=0.14500000 -5: X=0.21540000 Y=0.76890000 Z=0.85500000 -5: X=0.78460000 Y=0.55350000 Z=0.64500000 -5: X=0.21540000 Y=0.44650000 Z=0.35500000 -5: X=0.76890000 Y=0.55350000 Z=0.14500000 -5: X=0.23110000 Y=0.44650000 Z=0.85500000 -5: X=0.44650000 Y=0.23110000 Z=0.64500000 -5: X=0.55350000 Y=0.76890000 Z=0.35500000 -5: X=0.76890000 Y=0.21540000 Z=0.64500000 -5: X=0.23110000 Y=0.78460000 Z=0.35500000 F NPT= 781 R0=.000100000 RMT= 1.84 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.11180000 Y=0.54160000 Z=0.11832000 MULT=12 ISPLIT= 8 -6: X=0.88820000 Y=0.45840000 Z=0.88168000 -6: X=0.45840000 Y=0.57020000 Z=0.11832000 -6: X=0.54160000 Y=0.42980000 Z=0.88168000 -6: X=0.45840000 Y=0.88820000 Z=0.61832000 -6: X=0.54160000 Y=0.11180000 Z=0.38168000 -6: X=0.42980000 Y=0.88820000 Z=0.11832000 -6: X=0.57020000 Y=0.11180000 Z=0.88168000 -6: X=0.11180000 Y=0.57020000 Z=0.61832000 -6: X=0.88820000 Y=0.42980000 Z=0.38168000 -6: X=0.42980000 Y=0.54160000 Z=0.61832000 -6: X=0.57020000 Y=0.45840000 Z=0.38168000 F NPT= 781 R0=.000100000 RMT= 1.84 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.10880000 Y=0.22670000 Z=0.10763000 MULT=12 ISPLIT= 8 -7: X=0.89120000 Y=0.77330000 Z=0.89237000 -7: X=0.77330000 Y=0.88210000 Z=0.10763000 -7: X=0.22670000 Y=0.11790000 Z=0.89237000 -7: X=0.77330000 Y=0.89120000 Z=0.60763000 -7: X=0.22670000 Y=0.10880000 Z=0.39237000 -7: X=0.11790000 Y=0.89120000 Z=0.10763000 -7: X=0.88210000 Y=0.10880000 Z=0.89237000 -7: X=0.10880000 Y=0.88210000 Z=0.60763000 -7: X=0.89120000 Y=0.11790000 Z=0.39237000 -7: X=0.11790000 Y=0.22670000 Z=0.60763000 -7: X=0.88210000 Y=0.77330000 Z=0.39237000 F NPT= 781 R0=.000100000 RMT= 1.84 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000