H LATTICE,NONEQUIV.ATOMS 6 163 P-31c MODE OF CALC=RELA unit=bohr 17.512659 17.512659 32.595886 90.000000 90.000000120.000000 ATOM -1: X=0.02686000 Y=0.19430000 Z=0.06914000 MULT=12 ISPLIT= 8 -1: X=0.97314000 Y=0.80570000 Z=0.93086000 -1: X=0.80570000 Y=0.83256000 Z=0.06914000 -1: X=0.19430000 Y=0.16744000 Z=0.93086000 -1: X=0.19430000 Y=0.02686000 Z=0.56914000 -1: X=0.80570000 Y=0.97314000 Z=0.43086000 -1: X=0.16744000 Y=0.97314000 Z=0.06914000 -1: X=0.83256000 Y=0.02686000 Z=0.93086000 -1: X=0.97314000 Y=0.16744000 Z=0.56914000 -1: X=0.02686000 Y=0.83256000 Z=0.43086000 -1: X=0.83256000 Y=0.80570000 Z=0.56914000 -1: X=0.16744000 Y=0.19430000 Z=0.43086000 Ta NPT= 781 R0=.000005000 RMT= 2.46 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.05420000 Y=0.43270000 Z=0.15590000 MULT=12 ISPLIT= 8 -2: X=0.94580000 Y=0.56730000 Z=0.84410000 -2: X=0.56730000 Y=0.62150000 Z=0.15590000 -2: X=0.43270000 Y=0.37850000 Z=0.84410000 -2: X=0.43270000 Y=0.05420000 Z=0.65590000 -2: X=0.56730000 Y=0.94580000 Z=0.34410000 -2: X=0.37850000 Y=0.94580000 Z=0.15590000 -2: X=0.62150000 Y=0.05420000 Z=0.84410000 -2: X=0.94580000 Y=0.37850000 Z=0.65590000 -2: X=0.05420000 Y=0.62150000 Z=0.34410000 -2: X=0.62150000 Y=0.56730000 Z=0.65590000 -2: X=0.37850000 Y=0.43270000 Z=0.34410000 Cl NPT= 781 R0=.000100000 RMT= 2.12 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=0.42220000 Y=0.16420000 Z=0.00020000 MULT=12 ISPLIT= 8 -3: X=0.57780000 Y=0.83580000 Z=0.99980000 -3: X=0.83580000 Y=0.25800000 Z=0.00020000 -3: X=0.16420000 Y=0.74200000 Z=0.99980000 -3: X=0.16420000 Y=0.42220000 Z=0.50020000 -3: X=0.83580000 Y=0.57780000 Z=0.49980000 -3: X=0.74200000 Y=0.57780000 Z=0.00020000 -3: X=0.25800000 Y=0.42220000 Z=0.99980000 -3: X=0.57780000 Y=0.74200000 Z=0.50020000 -3: X=0.42220000 Y=0.25800000 Z=0.49980000 -3: X=0.25800000 Y=0.83580000 Z=0.50020000 -3: X=0.74200000 Y=0.16420000 Z=0.49980000 Cl NPT= 781 R0=.000100000 RMT= 2.12 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=0.22650000 Y=0.19630000 Z=0.16150000 MULT=12 ISPLIT= 8 -4: X=0.77350000 Y=0.80370000 Z=0.83850000 -4: X=0.80370000 Y=0.03020000 Z=0.16150000 -4: X=0.19630000 Y=0.96980000 Z=0.83850000 -4: X=0.19630000 Y=0.22650000 Z=0.66150000 -4: X=0.80370000 Y=0.77350000 Z=0.33850000 -4: X=0.96980000 Y=0.77350000 Z=0.16150000 -4: X=0.03020000 Y=0.22650000 Z=0.83850000 -4: X=0.77350000 Y=0.96980000 Z=0.66150000 -4: X=0.22650000 Y=0.03020000 Z=0.33850000 -4: X=0.03020000 Y=0.80370000 Z=0.66150000 -4: X=0.96980000 Y=0.19630000 Z=0.33850000 Cl NPT= 781 R0=.000100000 RMT= 2.12 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=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -5: X=0.66666667 Y=0.33333333 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.66666667 Y=0.33333333 Z=0.25000000 MULT= 2 ISPLIT= 4 -6: X=0.33333333 Y=0.66666667 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000