P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 11.862378 15.278436 10.004021 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Cd NPT= 781 R0=.000010000 RMT= 2.29 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=0.02906000 Y=0.25000000 Z=0.51643000 MULT= 4 ISPLIT= 8 -2: X=0.97094000 Y=0.75000000 Z=0.48357000 -2: X=0.52906000 Y=0.25000000 Z=0.98357000 -2: X=0.47094000 Y=0.75000000 Z=0.01643000 Se NPT= 781 R0=.000050000 RMT= 1.68 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.09040000 Y=0.25000000 Z=0.20240000 MULT= 4 ISPLIT= 8 -3: X=0.90960000 Y=0.75000000 Z=0.79760000 -3: X=0.59040000 Y=0.25000000 Z=0.29760000 -3: X=0.40960000 Y=0.75000000 Z=0.70240000 O NPT= 781 R0=.000100000 RMT= 1.52 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.17430000 Y=0.08710000 Z=0.63080000 MULT= 8 ISPLIT= 8 -4: X=0.82570000 Y=0.91290000 Z=0.36920000 -4: X=0.67430000 Y=0.08710000 Z=0.86920000 -4: X=0.32570000 Y=0.91290000 Z=0.13080000 -4: X=0.32570000 Y=0.58710000 Z=0.13080000 -4: X=0.67430000 Y=0.41290000 Z=0.86920000 -4: X=0.82570000 Y=0.58710000 Z=0.36920000 -4: X=0.17430000 Y=0.41290000 Z=0.63080000 O NPT= 781 R0=.000100000 RMT= 1.52 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000