CXZ LATTICE,NONEQUIV.ATOMS 4 12 B2/m MODE OF CALC=RELA unit=bohr 11.079464 8.832580 27.285756 90.000000 90.000000 71.610000 ATOM -1: X=0.75000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.25000000 Y=0.00000000 Z=0.25000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.50000000 Z=0.10860000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.89140000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.67370000 Y=0.31880000 Z=0.12110000 MULT= 4 ISPLIT= 8 -3: X=0.32630000 Y=0.68120000 Z=0.87890000 -3: X=0.32630000 Y=0.68120000 Z=0.12110000 -3: X=0.67370000 Y=0.31880000 Z=0.87890000 P NPT= 781 R0=.000100000 RMT= 1.86 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.68480000 Y=0.02600000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.31520000 Y=0.97400000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 1.86 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000