B LATTICE,NONEQUIV.ATOMS 3 72 Ibam MODE OF CALC=RELA unit=bohr 13.590721 26.707499 13.151927 90.000000 90.000000 90.000000 ATOM -1: X=0.20223000 Y=0.36271000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.79777000 Y=0.63729000 Z=0.00000000 -1: X=0.79777000 Y=0.36271000 Z=0.50000000 -1: X=0.20223000 Y=0.63729000 Z=0.50000000 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=0.20664000 Y=0.11101000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.79336000 Y=0.88899000 Z=0.00000000 -2: X=0.79336000 Y=0.11101000 Z=0.50000000 -2: X=0.20664000 Y=0.88899000 Z=0.50000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 2.50000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000