B LATTICE,NONEQUIV.ATOMS 2 80 I41 MODE OF CALC=RELA unit=bohr 6.522768 6.522768 22.072001 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.41600000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.66600000 As NPT= 781 R0=.000050000 RMT= 2.44 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.25000000 Nb NPT= 781 R0=.000010000 RMT= 2.44 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000