P LATTICE,NONEQUIV.ATOMS 4 33 Pna21 MODE OF CALC=RELA unit=bohr 9.935802 11.910944 9.502866 90.000000 90.000000 90.000000 ATOM -1: X=0.42200000 Y=0.12400000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.57800000 Y=0.87600000 Z=0.50000000 -1: X=0.07800000 Y=0.62400000 Z=0.50000000 -1: X=0.92200000 Y=0.37600000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.14 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.06800000 Y=0.12500000 Z=0.49300000 MULT= 4 ISPLIT= 8 -2: X=0.93200000 Y=0.87500000 Z=0.99300000 -2: X=0.43200000 Y=0.62500000 Z=0.99300000 -2: X=0.56800000 Y=0.37500000 Z=0.49300000 Si NPT= 781 R0=.000100000 RMT= 1.50 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.04700000 Y=0.08900000 Z=0.15300000 MULT= 4 ISPLIT= 8 -3: X=0.95300000 Y=0.91100000 Z=0.65300000 -3: X=0.45300000 Y=0.58900000 Z=0.65300000 -3: X=0.54700000 Y=0.41100000 Z=0.15300000 N NPT= 781 R0=.000100000 RMT= 1.66 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.11500000 Y=0.66100000 Z=0.08000000 MULT= 4 ISPLIT= 8 -4: X=0.88500000 Y=0.33900000 Z=0.58000000 -4: X=0.38500000 Y=0.16100000 Z=0.58000000 -4: X=0.61500000 Y=0.83900000 Z=0.08000000 N NPT= 781 R0=.000100000 RMT= 1.66 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000