P LATTICE,NONEQUIV.ATOMS 4 123 P4/mmm MODE OF CALC=RELA unit=bohr 7.362373 7.362373 12.884153 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT=-2 P NPT= 781 R0=.000100000 RMT= 1.90 Z: 15.00000 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 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 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 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 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 Al NPT= 781 R0=.000100000 RMT= 2.33 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000