P LATTICE,NONEQUIV.ATOMS 6 26 Pmc21 MODE OF CALC=RELA unit=bohr 6.584562 17.293073 10.360424 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.60503000 Z=0.00030000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.39497000 Z=0.50030000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.50000000 Y=0.03196000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.96804000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.28522000 Z=0.00300000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.71478000 Z=0.50300000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.50000000 Y=0.22180000 Z=0.68220000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.77820000 Z=0.18220000 Si NPT= 781 R0=.000100000 RMT= 1.83 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.50000000 Y=0.43280000 Z=0.16760000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.56720000 Z=0.66760000 Si NPT= 781 R0=.000100000 RMT= 1.83 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.13100000 Z=0.34820000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.86900000 Z=0.84820000 Si NPT= 781 R0=.000100000 RMT= 1.83 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000