P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.723191 8.069131 16.085349 90.000000 90.000000 90.000000 ATOM -1: X=0.25956000 Y=0.25000000 Z=0.37100000 MULT= 4 ISPLIT= 8 -1: X=0.74044000 Y=0.75000000 Z=0.62900000 -1: X=0.75956000 Y=0.25000000 Z=0.12900000 -1: X=0.24044000 Y=0.75000000 Z=0.87100000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.14121000 Y=0.25000000 Z=0.06303000 MULT= 4 ISPLIT= 8 -2: X=0.85879000 Y=0.75000000 Z=0.93697000 -2: X=0.64121000 Y=0.25000000 Z=0.43697000 -2: X=0.35879000 Y=0.75000000 Z=0.56303000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.03494000 Y=0.25000000 Z=0.67724000 MULT= 4 ISPLIT= 8 -3: X=0.96506000 Y=0.75000000 Z=0.32276000 -3: X=0.53494000 Y=0.25000000 Z=0.82276000 -3: X=0.46506000 Y=0.75000000 Z=0.17724000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000