R LATTICE,NONEQUIV.ATOMS 4 161 R3c MODE OF CALC=RELA unit=bohr 21.495635 21.495635 25.692714 90.000000 90.000000120.000000 ATOM -1: X=0.49920000 Y=0.02141000 Z=0.96890000 MULT= 6 ISPLIT= 8 -1: X=0.02141000 Y=0.96890000 Z=0.49920000 -1: X=0.99920000 Y=0.46890000 Z=0.52141000 -1: X=0.96890000 Y=0.49920000 Z=0.02141000 -1: X=0.46890000 Y=0.52141000 Z=0.99920000 -1: X=0.52141000 Y=0.99920000 Z=0.46890000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 Sb NPT= 781 R0=.000010000 RMT= 2.38 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16390000 Y=0.19320000 Z=0.82380000 MULT= 6 ISPLIT= 8 -3: X=0.19320000 Y=0.82380000 Z=0.16390000 -3: X=0.66390000 Y=0.32380000 Z=0.69320000 -3: X=0.82380000 Y=0.16390000 Z=0.19320000 -3: X=0.32380000 Y=0.69320000 Z=0.66390000 -3: X=0.69320000 Y=0.66390000 Z=0.32380000 Se NPT= 781 R0=.000050000 RMT= 2.26 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.31810000 Y=0.31810000 Z=0.31810000 MULT= 2 ISPLIT= 4 -4: X=0.81810000 Y=0.81810000 Z=0.81810000 Se NPT= 781 R0=.000050000 RMT= 2.26 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000