H LATTICE,NONEQUIV.ATOMS 6 173 P63 MODE OF CALC=RELA unit=bohr 15.656381 15.656381 14.361919 90.000000 90.000000120.000000 ATOM -1: X=0.34060000 Y=0.11630000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.22430000 Y=0.34060000 Z=0.75000000 -1: X=0.88370000 Y=0.22430000 Z=0.25000000 -1: X=0.65940000 Y=0.88370000 Z=0.75000000 -1: X=0.77570000 Y=0.65940000 Z=0.25000000 -1: X=0.11630000 Y=0.77570000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 1.90 Z: 51.00000 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=0.33300000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.83300000 Na NPT= 781 R0=.000100000 RMT= 2.12 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.39300000 Y=0.18900000 Z=0.00600000 MULT= 6 ISPLIT= 8 -3: X=0.20400000 Y=0.39300000 Z=0.50600000 -3: X=0.81100000 Y=0.20400000 Z=0.00600000 -3: X=0.60700000 Y=0.81100000 Z=0.50600000 -3: X=0.79600000 Y=0.60700000 Z=0.00600000 -3: X=0.18900000 Y=0.79600000 Z=0.50600000 F NPT= 781 R0=.000100000 RMT= 1.72 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 -4: X=0.11100000 Y=0.22900000 Z=0.16000000 MULT= 6 ISPLIT= 8 -4: X=0.88200000 Y=0.11100000 Z=0.66000000 -4: X=0.77100000 Y=0.88200000 Z=0.16000000 -4: X=0.88900000 Y=0.77100000 Z=0.66000000 -4: X=0.11800000 Y=0.88900000 Z=0.16000000 -4: X=0.22900000 Y=0.11800000 Z=0.66000000 F NPT= 781 R0=.000100000 RMT= 1.72 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 -5: X=0.03500000 Y=0.49100000 Z=0.21900000 MULT= 6 ISPLIT= 8 -5: X=0.54400000 Y=0.03500000 Z=0.71900000 -5: X=0.50900000 Y=0.54400000 Z=0.21900000 -5: X=0.96500000 Y=0.50900000 Z=0.71900000 -5: X=0.45600000 Y=0.96500000 Z=0.21900000 -5: X=0.49100000 Y=0.45600000 Z=0.71900000 F NPT= 781 R0=.000100000 RMT= 1.72 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=0.33333333 Y=0.66666667 Z=0.75500000 MULT= 2 ISPLIT= 4 -6: X=0.66666666 Y=0.33333333 Z=0.25500000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000