P LATTICE,NONEQUIV.ATOMS 9 56 Pccn MODE OF CALC=RELA unit=bohr 15.439063 45.665232 9.815238 90.000000 90.000000 90.000000 ATOM -1: X=0.06520000 Y=0.69322000 Z=0.16360000 MULT= 8 ISPLIT= 8 -1: X=0.93480000 Y=0.30678000 Z=0.83640000 -1: X=0.56520000 Y=0.19322000 Z=0.83640000 -1: X=0.43480000 Y=0.80678000 Z=0.16360000 -1: X=0.43480000 Y=0.69322000 Z=0.66360000 -1: X=0.56520000 Y=0.30678000 Z=0.33640000 -1: X=0.93480000 Y=0.19322000 Z=0.33640000 -1: X=0.06520000 Y=0.80678000 Z=0.66360000 Te NPT= 781 R0=.000010000 RMT= 1.87 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.57200000 Y=0.05582000 Z=0.14160000 MULT= 8 ISPLIT= 8 -2: X=0.42800000 Y=0.94418000 Z=0.85840000 -2: X=0.07200000 Y=0.55582000 Z=0.85840000 -2: X=0.92800000 Y=0.44418000 Z=0.14160000 -2: X=0.92800000 Y=0.05582000 Z=0.64160000 -2: X=0.07200000 Y=0.94418000 Z=0.35840000 -2: X=0.42800000 Y=0.55582000 Z=0.35840000 -2: X=0.57200000 Y=0.44418000 Z=0.64160000 Te NPT= 781 R0=.000010000 RMT= 1.87 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.65100000 Y=0.12720000 Z=0.00900000 MULT= 8 ISPLIT= 8 -3: X=0.34900000 Y=0.87280000 Z=0.99100000 -3: X=0.15100000 Y=0.62720000 Z=0.99100000 -3: X=0.84900000 Y=0.37280000 Z=0.00900000 -3: X=0.84900000 Y=0.12720000 Z=0.50900000 -3: X=0.15100000 Y=0.87280000 Z=0.49100000 -3: X=0.34900000 Y=0.62720000 Z=0.49100000 -3: X=0.65100000 Y=0.37280000 Z=0.50900000 O NPT= 781 R0=.000100000 RMT= 1.61 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 -4: X=0.37400000 Y=0.08210000 Z=0.26700000 MULT= 8 ISPLIT= 8 -4: X=0.62600000 Y=0.91790000 Z=0.73300000 -4: X=0.87400000 Y=0.58210000 Z=0.73300000 -4: X=0.12600000 Y=0.41790000 Z=0.26700000 -4: X=0.12600000 Y=0.08210000 Z=0.76700000 -4: X=0.87400000 Y=0.91790000 Z=0.23300000 -4: X=0.62600000 Y=0.58210000 Z=0.23300000 -4: X=0.37400000 Y=0.41790000 Z=0.76700000 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.00900000 Y=0.53400000 Z=0.19800000 MULT= 8 ISPLIT= 8 -5: X=0.99100000 Y=0.46600000 Z=0.80200000 -5: X=0.50900000 Y=0.03400000 Z=0.80200000 -5: X=0.49100000 Y=0.96600000 Z=0.19800000 -5: X=0.49100000 Y=0.53400000 Z=0.69800000 -5: X=0.50900000 Y=0.46600000 Z=0.30200000 -5: X=0.99100000 Y=0.03400000 Z=0.30200000 -5: X=0.00900000 Y=0.96600000 Z=0.69800000 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.11900000 Y=0.16080000 Z=0.19500000 MULT= 8 ISPLIT= 8 -6: X=0.88100000 Y=0.83920000 Z=0.80500000 -6: X=0.61900000 Y=0.66080000 Z=0.80500000 -6: X=0.38100000 Y=0.33920000 Z=0.19500000 -6: X=0.38100000 Y=0.16080000 Z=0.69500000 -6: X=0.61900000 Y=0.83920000 Z=0.30500000 -6: X=0.88100000 Y=0.66080000 Z=0.30500000 -6: X=0.11900000 Y=0.33920000 Z=0.69500000 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.02800000 Y=0.27760000 Z=0.13200000 MULT= 8 ISPLIT= 8 -7: X=0.97200000 Y=0.72240000 Z=0.86800000 -7: X=0.52800000 Y=0.77760000 Z=0.86800000 -7: X=0.47200000 Y=0.22240000 Z=0.13200000 -7: X=0.47200000 Y=0.27760000 Z=0.63200000 -7: X=0.52800000 Y=0.72240000 Z=0.36800000 -7: X=0.97200000 Y=0.77760000 Z=0.36800000 -7: X=0.02800000 Y=0.22240000 Z=0.63200000 O NPT= 781 R0=.000100000 RMT= 1.61 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 -8: X=0.16400000 Y=0.32800000 Z=0.32800000 MULT= 8 ISPLIT= 8 -8: X=0.83600000 Y=0.67200000 Z=0.67200000 -8: X=0.66400000 Y=0.82800000 Z=0.67200000 -8: X=0.33600000 Y=0.17200000 Z=0.32800000 -8: X=0.33600000 Y=0.32800000 Z=0.82800000 -8: X=0.66400000 Y=0.67200000 Z=0.17200000 -8: X=0.83600000 Y=0.82800000 Z=0.17200000 -8: X=0.16400000 Y=0.17200000 Z=0.82800000 Li NPT= 781 R0=.000100000 RMT= 1.62 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=0.15100000 Y=0.08100000 Z=0.13700000 MULT= 8 ISPLIT= 8 -9: X=0.84900000 Y=0.91900000 Z=0.86300000 -9: X=0.65100000 Y=0.58100000 Z=0.86300000 -9: X=0.34900000 Y=0.41900000 Z=0.13700000 -9: X=0.34900000 Y=0.08100000 Z=0.63700000 -9: X=0.65100000 Y=0.91900000 Z=0.36300000 -9: X=0.84900000 Y=0.58100000 Z=0.36300000 -9: X=0.15100000 Y=0.41900000 Z=0.63700000 Li NPT= 781 R0=.000100000 RMT= 1.62 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000