P LATTICE,NONEQUIV.ATOMS 3 130 P4/ncc MODE OF CALC=RELA unit=bohr 18.111135 18.111135 14.146490 90.000000 90.000000 90.000000 ATOM -1: X=0.44280000 Y=0.55720000 Z=0.25000000 MULT= 8 ISPLIT= 8 -1: X=0.55720000 Y=0.44280000 Z=0.75000000 -1: X=0.94280000 Y=0.44280000 Z=0.25000000 -1: X=0.05720000 Y=0.55720000 Z=0.75000000 -1: X=0.05720000 Y=0.94280000 Z=0.25000000 -1: X=0.94280000 Y=0.05720000 Z=0.75000000 -1: X=0.55720000 Y=0.05720000 Z=0.25000000 -1: X=0.44280000 Y=0.94280000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 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=0.06480000 MULT= 4 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.93520000 -2: X=0.25000000 Y=0.25000000 Z=0.56480000 -2: X=0.75000000 Y=0.75000000 Z=0.43520000 Pd NPT= 781 R0=.000010000 RMT= 2.33 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=0.01520000 Y=0.19670000 Z=0.06860000 MULT=16 ISPLIT= 8 -3: X=0.98480000 Y=0.80330000 Z=0.93140000 -3: X=0.30330000 Y=0.01520000 Z=0.06860000 -3: X=0.69670000 Y=0.98480000 Z=0.93140000 -3: X=0.48480000 Y=0.19670000 Z=0.56860000 -3: X=0.51520000 Y=0.80330000 Z=0.43140000 -3: X=0.48480000 Y=0.30330000 Z=0.06860000 -3: X=0.51520000 Y=0.69670000 Z=0.93140000 -3: X=0.30330000 Y=0.48480000 Z=0.56860000 -3: X=0.69670000 Y=0.51520000 Z=0.43140000 -3: X=0.19670000 Y=0.48480000 Z=0.06860000 -3: X=0.80330000 Y=0.51520000 Z=0.93140000 -3: X=0.01520000 Y=0.30330000 Z=0.56860000 -3: X=0.98480000 Y=0.69670000 Z=0.43140000 -3: X=0.19670000 Y=0.01520000 Z=0.56860000 -3: X=0.80330000 Y=0.98480000 Z=0.43140000 Cl NPT= 781 R0=.000100000 RMT= 2.00 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000