CXZ LATTICE,NONEQUIV.ATOMS 5 12 B2/m MODE OF CALC=RELA unit=bohr 9.594140 17.107691 10.941514 90.000000 90.000000 89.910000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 As NPT= 781 R0=.000050000 RMT= 1.65 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.76140000 Y=0.62010000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.23860000 Y=0.37990000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.65400000 Y=0.39720000 Z=0.21080000 MULT= 4 ISPLIT= 8 -3: X=0.34600000 Y=0.60280000 Z=0.78920000 -3: X=0.34600000 Y=0.60280000 Z=0.21080000 -3: X=0.65400000 Y=0.39720000 Z=0.78920000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 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=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 N NPT= 781 R0=.000100000 RMT= 1.02 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 -5: X=0.91210000 Y=0.11282000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.08790000 Y=0.88718000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.07 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000