B LATTICE,NONEQUIV.ATOMS 2 74 Imma MODE OF CALC=RELA unit=bohr 9.865126 16.070231 16.100467 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.54945000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.45055000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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=0.06797000 Z=0.16085000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.93203000 Z=0.83915000 -2: X=0.00000000 Y=0.56797000 Z=0.83915000 -2: X=0.00000000 Y=0.43203000 Z=0.16085000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000