B LATTICE,NONEQUIV.ATOMS 5 71 Immm MODE OF CALC=RELA unit=bohr 9.221864 14.172946 29.933262 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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 -2: X=0.50000000 Y=0.00000000 Z=0.36900000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.63100000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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=0.18800000 Z=0.50000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.81200000 Z=0.50000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.21200000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.00000000 Z=0.78800000 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 -5: X=0.00000000 Y=0.31000000 Z=0.32000000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.69000000 Z=0.68000000 -5: X=0.00000000 Y=0.31000000 Z=0.68000000 -5: X=0.00000000 Y=0.69000000 Z=0.32000000 Li NPT= 781 R0=.000100000 RMT= 2.22 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000