R LATTICE,NONEQUIV.ATOMS 3 146 R3 MODE OF CALC=RELA unit=bohr 14.501947 14.501947 17.933499 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.48100000 Y=0.48100000 Z=0.48100000 MULT= 1 ISPLIT= 4 Ge NPT= 781 R0=.000050000 RMT= 2.24 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.49310000 Y=0.49741000 Z=0.06390000 MULT= 3 ISPLIT= 8 -3: X=0.49741000 Y=0.06390000 Z=0.49310000 -3: X=0.06390000 Y=0.49310000 Z=0.49741000 Cl NPT= 781 R0=.000100000 RMT= 2.03 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000