H LATTICE,NONEQUIV.ATOMS 9 165 P-3c1 MODE OF CALC=RELA unit=bohr 18.153465 18.153465 19.690946 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 In NPT= 781 R0=.000010000 RMT= 2.18 Z: 49.00000 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=0.23170000 MULT= 4 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.76830000 -2: X=0.33333333 Y=0.66666667 Z=0.73170000 -2: X=0.66666667 Y=0.33333333 Z=0.26830000 In NPT= 781 R0=.000010000 RMT= 2.18 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33320000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.66680000 Y=0.00000000 Z=0.75000000 -3: X=0.00000000 Y=0.33320000 Z=0.25000000 -3: X=0.00000000 Y=0.66680000 Z=0.75000000 -3: X=0.66680000 Y=0.66680000 Z=0.25000000 -3: X=0.33320000 Y=0.33320000 Z=0.75000000 In NPT= 781 R0=.000010000 RMT= 2.18 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.21800000 Y=0.09600000 Z=0.12670000 MULT=12 ISPLIT= 8 -4: X=0.78200000 Y=0.90400000 Z=0.87330000 -4: X=0.90400000 Y=0.12200000 Z=0.12670000 -4: X=0.09600000 Y=0.87800000 Z=0.87330000 -4: X=0.90400000 Y=0.78200000 Z=0.62670000 -4: X=0.09600000 Y=0.21800000 Z=0.37330000 -4: X=0.87800000 Y=0.78200000 Z=0.12670000 -4: X=0.12200000 Y=0.21800000 Z=0.87330000 -4: X=0.21800000 Y=0.12200000 Z=0.62670000 -4: X=0.78200000 Y=0.87800000 Z=0.37330000 -4: X=0.87800000 Y=0.09600000 Z=0.62670000 -4: X=0.12200000 Y=0.90400000 Z=0.37330000 O NPT= 781 R0=.000100000 RMT= 1.83 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.56000000 Y=0.12100000 Z=0.13590000 MULT=12 ISPLIT= 8 -5: X=0.44000000 Y=0.87900000 Z=0.86410000 -5: X=0.87900000 Y=0.43900000 Z=0.13590000 -5: X=0.12100000 Y=0.56100000 Z=0.86410000 -5: X=0.87900000 Y=0.44000000 Z=0.63590000 -5: X=0.12100000 Y=0.56000000 Z=0.36410000 -5: X=0.56100000 Y=0.44000000 Z=0.13590000 -5: X=0.43900000 Y=0.56000000 Z=0.86410000 -5: X=0.56000000 Y=0.43900000 Z=0.63590000 -5: X=0.44000000 Y=0.56100000 Z=0.36410000 -5: X=0.56100000 Y=0.12100000 Z=0.63590000 -5: X=0.43900000 Y=0.87900000 Z=0.36410000 O NPT= 781 R0=.000100000 RMT= 1.83 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.21300000 Y=0.44400000 Z=0.12590000 MULT=12 ISPLIT= 8 -6: X=0.78700000 Y=0.55600000 Z=0.87410000 -6: X=0.55600000 Y=0.76900000 Z=0.12590000 -6: X=0.44400000 Y=0.23100000 Z=0.87410000 -6: X=0.55600000 Y=0.78700000 Z=0.62590000 -6: X=0.44400000 Y=0.21300000 Z=0.37410000 -6: X=0.23100000 Y=0.78700000 Z=0.12590000 -6: X=0.76900000 Y=0.21300000 Z=0.87410000 -6: X=0.21300000 Y=0.76900000 Z=0.62590000 -6: X=0.78700000 Y=0.23100000 Z=0.37410000 -6: X=0.23100000 Y=0.44400000 Z=0.62590000 -6: X=0.76900000 Y=0.55600000 Z=0.37410000 O NPT= 781 R0=.000100000 RMT= 1.83 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.13400000 Y=0.22900000 Z=0.06900000 MULT=12 ISPLIT= 8 -7: X=0.86600000 Y=0.77100000 Z=0.93100000 -7: X=0.77100000 Y=0.90500000 Z=0.06900000 -7: X=0.22900000 Y=0.09500000 Z=0.93100000 -7: X=0.77100000 Y=0.86600000 Z=0.56900000 -7: X=0.22900000 Y=0.13400000 Z=0.43100000 -7: X=0.09500000 Y=0.86600000 Z=0.06900000 -7: X=0.90500000 Y=0.13400000 Z=0.93100000 -7: X=0.13400000 Y=0.90500000 Z=0.56900000 -7: X=0.86600000 Y=0.09500000 Z=0.43100000 -7: X=0.09500000 Y=0.22900000 Z=0.56900000 -7: X=0.90500000 Y=0.77100000 Z=0.43100000 Li NPT= 781 R0=.000100000 RMT= 1.50 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 -8: X=0.08900000 Y=0.52000000 Z=0.05700000 MULT=12 ISPLIT= 8 -8: X=0.91100000 Y=0.48000000 Z=0.94300000 -8: X=0.48000000 Y=0.56900000 Z=0.05700000 -8: X=0.52000000 Y=0.43100000 Z=0.94300000 -8: X=0.48000000 Y=0.91100000 Z=0.55700000 -8: X=0.52000000 Y=0.08900000 Z=0.44300000 -8: X=0.43100000 Y=0.91100000 Z=0.05700000 -8: X=0.56900000 Y=0.08900000 Z=0.94300000 -8: X=0.08900000 Y=0.56900000 Z=0.55700000 -8: X=0.91100000 Y=0.43100000 Z=0.44300000 -8: X=0.43100000 Y=0.52000000 Z=0.55700000 -8: X=0.56900000 Y=0.48000000 Z=0.44300000 Li NPT= 781 R0=.000100000 RMT= 1.50 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 -9: X=0.44800000 Y=0.24800000 Z=0.06400000 MULT=12 ISPLIT= 8 -9: X=0.55200000 Y=0.75200000 Z=0.93600000 -9: X=0.75200000 Y=0.20000000 Z=0.06400000 -9: X=0.24800000 Y=0.80000000 Z=0.93600000 -9: X=0.75200000 Y=0.55200000 Z=0.56400000 -9: X=0.24800000 Y=0.44800000 Z=0.43600000 -9: X=0.80000000 Y=0.55200000 Z=0.06400000 -9: X=0.20000000 Y=0.44800000 Z=0.93600000 -9: X=0.44800000 Y=0.20000000 Z=0.56400000 -9: X=0.55200000 Y=0.80000000 Z=0.43600000 -9: X=0.80000000 Y=0.24800000 Z=0.56400000 -9: X=0.20000000 Y=0.75200000 Z=0.43600000 Li NPT= 781 R0=.000100000 RMT= 1.50 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000