CXY LATTICE,NONEQUIV.ATOMS 4 20 C2221 MODE OF CALC=RELA unit=bohr 9.493984 16.546442 15.520321 90.000000 90.000000 90.000000 ATOM -1: X=0.04670000 Y=0.16640000 Z=0.06230000 MULT= 4 ISPLIT= 8 -1: X=0.95330000 Y=0.83360000 Z=0.56230000 -1: X=0.04670000 Y=0.83360000 Z=0.93770000 -1: X=0.95330000 Y=0.16640000 Z=0.43770000 Si NPT= 781 R0=.000100000 RMT= 1.34 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 -2: X=0.00000000 Y=0.16920000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.83080000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.05830000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.94170000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.31490000 Y=0.24810000 Z=0.02330000 MULT= 4 ISPLIT= 8 -4: X=0.68510000 Y=0.75190000 Z=0.52330000 -4: X=0.31490000 Y=0.75190000 Z=0.97670000 -4: X=0.68510000 Y=0.24810000 Z=0.47670000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000