B LATTICE,NONEQUIV.ATOMS 5 139 I4/mmm MODE OF CALC=RELA unit=bohr 9.346774 9.346774 44.225261 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.30066000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.69934000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 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=0.50000000 Z=0.07874000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.92126000 -2: X=0.50000000 Y=0.00000000 Z=0.07874000 -2: X=0.50000000 Y=0.00000000 Z=0.92126000 Mg NPT= 781 R0=.000100000 RMT= 2.49 Z: 12.00000 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=0.00000000 MULT= 1 ISPLIT=-2 Mg NPT= 781 R0=.000100000 RMT= 2.49 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT=-2 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 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=0.00000000 Z=0.14091000 MULT= 2 ISPLIT=-2 -5: X=0.00000000 Y=0.00000000 Z=0.85909000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000