B LATTICE,NONEQUIV.ATOMS 2 74 Imma MODE OF CALC=RELA unit=bohr 9.465638 15.314341 14.739864 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.56020000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.43980000 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=0.07720000 Z=0.15950000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.92280000 Z=0.84050000 -2: X=0.00000000 Y=0.57720000 Z=0.84050000 -2: X=0.00000000 Y=0.42280000 Z=0.15950000 Zn NPT= 781 R0=.000050000 RMT= 2.50000 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000