P LATTICE,NONEQUIV.ATOMS 4 55 Pbam MODE OF CALC=RELA unit=bohr 13.259641 22.605282 7.437206 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.08820000 Y=0.31020000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.91180000 Y=0.68980000 Z=0.50000000 -2: X=0.41180000 Y=0.81020000 Z=0.50000000 -2: X=0.58820000 Y=0.18980000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.37230000 Y=0.29240000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.62770000 Y=0.70760000 Z=0.00000000 -3: X=0.12770000 Y=0.79240000 Z=0.00000000 -3: X=0.87230000 Y=0.20760000 Z=0.00000000 Cl NPT= 781 R0=.000100000 RMT= 2.29 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25010000 Y=0.04690000 Z=0.50000000 MULT= 4 ISPLIT= 8 -4: X=0.74990000 Y=0.95310000 Z=0.50000000 -4: X=0.24990000 Y=0.54690000 Z=0.50000000 -4: X=0.75010000 Y=0.45310000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.29 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000