CXZ LATTICE,NONEQUIV.ATOMS 4 15 B2/b MODE OF CALC=RELA unit=bohr 22.971700 21.036431 12.371092 90.000000 90.000000 61.077000 ATOM -1: X=0.64965000 Y=0.35874000 Z=0.33800000 MULT= 4 ISPLIT= 8 -1: X=0.35035000 Y=0.64126000 Z=0.66200000 -1: X=0.35035000 Y=0.14126000 Z=0.33800000 -1: X=0.64965000 Y=0.85874000 Z=0.66200000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.63116000 Y=0.04670000 Z=0.09430000 MULT= 4 ISPLIT= 8 -2: X=0.36884000 Y=0.95330000 Z=0.90570000 -2: X=0.36884000 Y=0.45330000 Z=0.09430000 -2: X=0.63116000 Y=0.54670000 Z=0.90570000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.93922000 Y=0.18795000 Z=0.29215000 MULT= 4 ISPLIT= 8 -3: X=0.06078000 Y=0.81205000 Z=0.70785000 -3: X=0.06078000 Y=0.31205000 Z=0.29215000 -3: X=0.93922000 Y=0.68795000 Z=0.70785000 Si NPT= 781 R0=.000100000 RMT= 2.23 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 -4: X=0.90253000 Y=0.35640000 Z=0.03900000 MULT= 4 ISPLIT= 8 -4: X=0.09747000 Y=0.64360000 Z=0.96100000 -4: X=0.09747000 Y=0.14360000 Z=0.03900000 -4: X=0.90253000 Y=0.85640000 Z=0.96100000 Si NPT= 781 R0=.000100000 RMT= 2.23 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000