P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.787442 8.057792 16.236527 90.000000 90.000000 90.000000 ATOM -1: X=0.14112000 Y=0.25000000 Z=0.06196000 MULT= 4 ISPLIT= 8 -1: X=0.85888000 Y=0.75000000 Z=0.93804000 -1: X=0.64112000 Y=0.25000000 Z=0.43804000 -1: X=0.35888000 Y=0.75000000 Z=0.56196000 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 -2: X=0.26092000 Y=0.25000000 Z=0.36986000 MULT= 4 ISPLIT= 8 -2: X=0.73908000 Y=0.75000000 Z=0.63014000 -2: X=0.76092000 Y=0.25000000 Z=0.13014000 -2: X=0.23908000 Y=0.75000000 Z=0.86986000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.03432000 Y=0.25000000 Z=0.67831000 MULT= 4 ISPLIT= 8 -3: X=0.96568000 Y=0.75000000 Z=0.32169000 -3: X=0.53432000 Y=0.25000000 Z=0.82169000 -3: X=0.46568000 Y=0.75000000 Z=0.17831000 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