B LATTICE,NONEQUIV.ATOMS 3 72 Ibam MODE OF CALC=RELA unit=bohr 14.007217 24.481402 12.235599 90.000000 90.000000 90.000000 ATOM -1: X=0.14836000 Y=0.34922000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.85164000 Y=0.65078000 Z=0.00000000 -1: X=0.85164000 Y=0.34922000 Z=0.50000000 -1: X=0.14836000 Y=0.65078000 Z=0.50000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.17227000 Y=0.09013000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.82773000 Y=0.90987000 Z=0.00000000 -2: X=0.82773000 Y=0.09013000 Z=0.50000000 -2: X=0.17227000 Y=0.90987000 Z=0.50000000 Sr NPT= 781 R0=.000010000 RMT= 2.23 Z: 38.00000 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 O NPT= 781 R0=.000100000 RMT= 2.23 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000