P LATTICE,NONEQUIV.ATOMS 3 130 P4/ncc MODE OF CALC=RELA unit=bohr 16.293219 16.293219 11.162612 90.000000 90.000000 90.000000 ATOM -1: X=0.42065000 Y=0.57935000 Z=0.25000000 MULT= 8 ISPLIT= 8 -1: X=0.57935000 Y=0.42065000 Z=0.75000000 -1: X=0.92065000 Y=0.42065000 Z=0.25000000 -1: X=0.07935000 Y=0.57935000 Z=0.75000000 -1: X=0.07935000 Y=0.92065000 Z=0.25000000 -1: X=0.92065000 Y=0.07935000 Z=0.75000000 -1: X=0.57935000 Y=0.07935000 Z=0.25000000 -1: X=0.42065000 Y=0.92065000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.21 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.08190000 MULT= 4 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.91810000 -2: X=0.25000000 Y=0.25000000 Z=0.58190000 -2: X=0.75000000 Y=0.75000000 Z=0.41810000 Pd NPT= 781 R0=.000010000 RMT= 2.05 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.04200000 Y=0.14000000 Z=0.08900000 MULT=16 ISPLIT= 8 -3: X=0.95800000 Y=0.86000000 Z=0.91100000 -3: X=0.36000000 Y=0.04200000 Z=0.08900000 -3: X=0.64000000 Y=0.95800000 Z=0.91100000 -3: X=0.45800000 Y=0.14000000 Z=0.58900000 -3: X=0.54200000 Y=0.86000000 Z=0.41100000 -3: X=0.45800000 Y=0.36000000 Z=0.08900000 -3: X=0.54200000 Y=0.64000000 Z=0.91100000 -3: X=0.36000000 Y=0.45800000 Z=0.58900000 -3: X=0.64000000 Y=0.54200000 Z=0.41100000 -3: X=0.14000000 Y=0.45800000 Z=0.08900000 -3: X=0.86000000 Y=0.54200000 Z=0.91100000 -3: X=0.04200000 Y=0.36000000 Z=0.58900000 -3: X=0.95800000 Y=0.64000000 Z=0.41100000 -3: X=0.14000000 Y=0.04200000 Z=0.58900000 -3: X=0.86000000 Y=0.95800000 Z=0.41100000 O NPT= 781 R0=.000100000 RMT= 1.76 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000