B LATTICE,NONEQUIV.ATOMS 5 44 Imm2 MODE OF CALC=RELA unit=bohr 11.149384 12.094247 16.440617 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.62500000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.62500000 Ag NPT= 781 R0=.000010000 RMT= 1.89 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.12500000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.12500000 Ag NPT= 781 R0=.000010000 RMT= 1.89 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.00000000 Z=0.37500000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.00000000 Z=0.37500000 Ag NPT= 781 R0=.000010000 RMT= 1.89 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.25000000 Y=0.00000000 Z=0.87500000 MULT= 2 ISPLIT= 8 -4: X=0.75000000 Y=0.00000000 Z=0.87500000 Ag NPT= 781 R0=.000010000 RMT= 1.89 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 S NPT= 781 R0=.000100000 RMT= 1.55 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000