CXY LATTICE,NONEQUIV.ATOMS 4 36 Cmc21 MODE OF CALC=RELA unit=bohr 17.748308 10.198852 8.806124 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.17030000 Z=0.00880000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.82970000 Z=0.50880000 Si NPT= 781 R0=.000100000 RMT= 1.38 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.32630000 Y=0.15510000 Z=0.00240000 MULT= 4 ISPLIT= 8 -2: X=0.67370000 Y=0.84490000 Z=0.50240000 -2: X=0.67370000 Y=0.15510000 Z=0.00240000 -2: X=0.32630000 Y=0.84490000 Z=0.50240000 Li NPT= 781 R0=.000100000 RMT= 1.64 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 -3: X=0.14460000 Y=0.30770000 Z=0.08920000 MULT= 4 ISPLIT= 8 -3: X=0.85540000 Y=0.69230000 Z=0.58920000 -3: X=0.85540000 Y=0.30770000 Z=0.08920000 -3: X=0.14460000 Y=0.69230000 Z=0.58920000 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=0.00000000 Y=0.11430000 Z=0.65390000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.88570000 Z=0.15390000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000