P LATTICE,NONEQUIV.ATOMS 6 26 Pmc21 MODE OF CALC=RELA unit=bohr 9.319562 18.538213 15.478747 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.04585000 Z=0.50299000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.95415000 Z=0.00299000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.50000000 Y=0.17577000 Z=0.84788000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.82423000 Z=0.34788000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.50000000 Y=0.10998000 Z=0.21688000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.89002000 Z=0.71688000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.68505000 Z=0.25213000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.31495000 Z=0.75213000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.50000000 Y=0.42360000 Z=0.47440000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.57640000 Z=0.97440000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.33910000 Z=0.16020000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.66090000 Z=0.66020000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000