CXY LATTICE,NONEQUIV.ATOMS 3 36 Cmc21 MODE OF CALC=RELA unit=bohr 16.940072 10.462658 9.240572 90.000000 90.000000 90.000000 ATOM -1: X=0.17700000 Y=0.15060000 Z=0.28370000 MULT= 4 ISPLIT= 8 -1: X=0.82300000 Y=0.84940000 Z=0.78370000 -1: X=0.82300000 Y=0.15060000 Z=0.28370000 -1: X=0.17700000 Y=0.84940000 Z=0.78370000 Si NPT= 781 R0=.000100000 RMT= 1.42 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=0.28010000 Y=0.37680000 Z=0.12740000 MULT= 4 ISPLIT= 8 -2: X=0.71990000 Y=0.62320000 Z=0.62740000 -2: X=0.71990000 Y=0.37680000 Z=0.12740000 -2: X=0.28010000 Y=0.62320000 Z=0.62740000 N NPT= 781 R0=.000100000 RMT= 1.71 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 -3: X=0.00000000 Y=0.20730000 Z=0.23580000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.79270000 Z=0.73580000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000