B LATTICE,NONEQUIV.ATOMS 3 139 I4/mmm MODE OF CALC=RELA unit=bohr 7.288296 7.288296 24.443608 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.34090000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.65910000 Sr NPT= 781 R0=.000010000 RMT= 2.44 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Zn NPT= 781 R0=.000050000 RMT= 1.94 Z: 30.00000 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=0.14490000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.85510000 N NPT= 781 R0=.000100000 RMT= 1.58 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000