CXZ LATTICE,NONEQUIV.ATOMS 7 15 B2/b MODE OF CALC=RELA unit=bohr 12.863366 12.862421 22.794444 90.000000 90.000000 62.107000 ATOM -1: X=0.81605000 Y=0.06720000 Z=0.13783000 MULT= 4 ISPLIT= 8 -1: X=0.18395000 Y=0.93280000 Z=0.86217000 -1: X=0.18395000 Y=0.43280000 Z=0.13783000 -1: X=0.81605000 Y=0.56720000 Z=0.86217000 Si NPT= 781 R0=.000100000 RMT= 1.36 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=0.71214000 Y=0.54780000 Z=0.09385000 MULT= 4 ISPLIT= 8 -2: X=0.28786000 Y=0.45220000 Z=0.90615000 -2: X=0.28786000 Y=0.95220000 Z=0.09385000 -2: X=0.71214000 Y=0.04780000 Z=0.90615000 Si NPT= 781 R0=.000100000 RMT= 1.36 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=0.75000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.25000000 Y=0.50000000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.25000000 Z=0.35218000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.75000000 Z=0.64782000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -5: X=0.92452000 Y=0.58549000 Z=0.11324000 MULT= 4 ISPLIT= 8 -5: X=0.07548000 Y=0.41451000 Z=0.88676000 -5: X=0.07548000 Y=0.91451000 Z=0.11324000 -5: X=0.92452000 Y=0.08549000 Z=0.88676000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -6: X=0.75335000 Y=0.32287000 Z=0.15136000 MULT= 4 ISPLIT= 8 -6: X=0.24665000 Y=0.67713000 Z=0.84864000 -6: X=0.24665000 Y=0.17713000 Z=0.15136000 -6: X=0.75335000 Y=0.82287000 Z=0.84864000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -7: X=0.67942000 Y=0.03317000 Z=0.03742000 MULT= 4 ISPLIT= 8 -7: X=0.32058000 Y=0.96683000 Z=0.96258000 -7: X=0.32058000 Y=0.46683000 Z=0.03742000 -7: X=0.67942000 Y=0.53317000 Z=0.96258000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000