P LATTICE,NONEQUIV.ATOMS 4 123 P4/mmm MODE OF CALC=RELA unit=bohr 7.468198 7.468198 13.065566 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT=-2 Se NPT= 781 R0=.000050000 RMT= 2.21 Z: 34.00000 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 Pd NPT= 781 R0=.000010000 RMT= 2.32 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=0.00000000 Y=0.50000000 Z=0.30000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.70000000 -3: X=0.50000000 Y=0.00000000 Z=0.30000000 -3: X=0.50000000 Y=0.00000000 Z=0.70000000 Pd NPT= 781 R0=.000010000 RMT= 2.32 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 -4: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Zn NPT= 781 R0=.000050000 RMT= 2.50000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000