P LATTICE,NONEQUIV.ATOMS 3 29 Pca21 MODE OF CALC=RELA unit=bohr 11.366703 11.474417 11.323239 90.000000 90.000000 90.000000 ATOM -1: X=0.50860000 Y=0.25800000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.49140000 Y=0.74200000 Z=0.50000000 -1: X=0.99140000 Y=0.25800000 Z=0.50000000 -1: X=0.00860000 Y=0.74200000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.42 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 -2: X=0.11670000 Y=0.13640000 Z=0.11680000 MULT= 4 ISPLIT= 8 -2: X=0.88330000 Y=0.86360000 Z=0.61680000 -2: X=0.38330000 Y=0.13640000 Z=0.61680000 -2: X=0.61670000 Y=0.86360000 Z=0.11680000 Ge NPT= 781 R0=.000050000 RMT= 2.25 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.11980000 Y=0.62410000 Z=0.38200000 MULT= 4 ISPLIT= 8 -3: X=0.88020000 Y=0.37590000 Z=0.88200000 -3: X=0.38020000 Y=0.62410000 Z=0.88200000 -3: X=0.61980000 Y=0.37590000 Z=0.38200000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000