B LATTICE,NONEQUIV.ATOMS 4 120 I-4c2 MODE OF CALC=RELA unit=bohr 18.927875 18.927875 15.971587 90.000000 90.000000 90.000000 ATOM -1: X=0.14512000 Y=0.14465000 Z=0.06260000 MULT= 8 ISPLIT= 8 -1: X=0.14465000 Y=0.85488000 Z=0.93740000 -1: X=0.85488000 Y=0.14465000 Z=0.56260000 -1: X=0.85488000 Y=0.85535000 Z=0.06260000 -1: X=0.14465000 Y=0.14512000 Z=0.43740000 -1: X=0.85535000 Y=0.14512000 Z=0.93740000 -1: X=0.14512000 Y=0.85535000 Z=0.56260000 -1: X=0.85535000 Y=0.85488000 Z=0.43740000 Si NPT= 781 R0=.000100000 RMT= 1.37 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=0.14293000 Y=0.14293000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.14293000 Y=0.85707000 Z=0.75000000 -2: X=0.85707000 Y=0.14293000 Z=0.75000000 -2: X=0.85707000 Y=0.85707000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.18697000 Y=0.00041000 Z=0.50035000 MULT= 8 ISPLIT= 8 -3: X=0.00041000 Y=0.81303000 Z=0.49965000 -3: X=0.81303000 Y=0.00041000 Z=0.00035000 -3: X=0.81303000 Y=0.99959000 Z=0.50035000 -3: X=0.00041000 Y=0.18697000 Z=0.99965000 -3: X=0.99959000 Y=0.18697000 Z=0.49965000 -3: X=0.18697000 Y=0.99959000 Z=0.00035000 -3: X=0.99959000 Y=0.81303000 Z=0.99965000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.24944000 Y=0.74944000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.74944000 Y=0.75056000 Z=0.00000000 -4: X=0.75056000 Y=0.74944000 Z=0.50000000 -4: X=0.75056000 Y=0.25056000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000