R LATTICE,NONEQUIV.ATOMS 2 166 R-3m MODE OF CALC=RELA unit=bohr 13.322571 13.322571 18.768760 90.000000 90.000000120.000000 ATOM -1: X=0.23100000 Y=0.23100000 Z=0.23100000 MULT= 2 ISPLIT= 4 -1: X=0.76900000 Y=0.76900000 Z=0.76900000 Ge NPT= 781 R0=.000050000 RMT= 2.50000 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 -2: X=0.70300000 Y=0.24800000 Z=0.70300000 MULT= 6 ISPLIT= 8 -2: X=0.29700000 Y=0.75200000 Z=0.29700000 -2: X=0.24800000 Y=0.70300000 Z=0.70300000 -2: X=0.75200000 Y=0.29700000 Z=0.29700000 -2: X=0.70300000 Y=0.70300000 Z=0.24800000 -2: X=0.29700000 Y=0.29700000 Z=0.75200000 P NPT= 781 R0=.000100000 RMT= 1.99 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000