B LATTICE,NONEQUIV.ATOMS 4 141 I41/amd MODE OF CALC=RELA unit=bohr 20.312666 20.312666 13.037221 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.37500000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.75000000 Z=0.62500000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.75000000 Z=0.12500000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.25000000 Z=0.87500000 Zn NPT= 781 R0=.000050000 RMT= 2.44 Z: 30.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.25000000 Y=0.75000000 Z=0.25000000 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 -3: X=0.25000000 Y=0.25000000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 2.44 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.20651000 Y=0.12776000 Z=0.06860000 MULT=16 ISPLIT= 8 -4: X=0.79349000 Y=0.87224000 Z=0.93140000 -4: X=0.12224000 Y=0.95651000 Z=0.31860000 -4: X=0.37776000 Y=0.54349000 Z=0.18140000 -4: X=0.79349000 Y=0.12776000 Z=0.06860000 -4: X=0.20651000 Y=0.87224000 Z=0.93140000 -4: X=0.79349000 Y=0.37224000 Z=0.06860000 -4: X=0.20651000 Y=0.62776000 Z=0.93140000 -4: X=0.12224000 Y=0.54349000 Z=0.31860000 -4: X=0.37776000 Y=0.95651000 Z=0.18140000 -4: X=0.37776000 Y=0.04349000 Z=0.81860000 -4: X=0.12224000 Y=0.45651000 Z=0.68140000 -4: X=0.20651000 Y=0.37224000 Z=0.06860000 -4: X=0.79349000 Y=0.62776000 Z=0.93140000 -4: X=0.37776000 Y=0.45651000 Z=0.81860000 -4: X=0.12224000 Y=0.04349000 Z=0.68140000 Zn NPT= 781 R0=.000050000 RMT= 2.44 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000