P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 10.450186 6.508217 12.702739 90.000000 90.000000 90.000000 ATOM -1: X=0.24518000 Y=0.25000000 Z=0.38245000 MULT= 4 ISPLIT= 8 -1: X=0.75482000 Y=0.75000000 Z=0.61755000 -1: X=0.74518000 Y=0.25000000 Z=0.11755000 -1: X=0.25482000 Y=0.75000000 Z=0.88245000 Cd NPT= 781 R0=.000010000 RMT= 2.14 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 -2: X=0.14634000 Y=0.25000000 Z=0.07043000 MULT= 4 ISPLIT= 8 -2: X=0.85366000 Y=0.75000000 Z=0.92957000 -2: X=0.64634000 Y=0.25000000 Z=0.42957000 -2: X=0.35366000 Y=0.75000000 Z=0.57043000 F NPT= 781 R0=.000100000 RMT= 1.93 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.02799000 Y=0.25000000 Z=0.67361000 MULT= 4 ISPLIT= 8 -3: X=0.97201000 Y=0.75000000 Z=0.32639000 -3: X=0.52799000 Y=0.25000000 Z=0.82639000 -3: X=0.47201000 Y=0.75000000 Z=0.17361000 F NPT= 781 R0=.000100000 RMT= 1.93 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000