R LATTICE,NONEQUIV.ATOMS 3 166 R-3m MODE OF CALC=RELA unit=bohr 7.640163 7.640163 57.589402 90.000000 90.000000120.000000 ATOM -1: X=0.08100000 Y=0.08100000 Z=0.08100000 MULT= 2 ISPLIT= 4 -1: X=0.91900000 Y=0.91900000 Z=0.91900000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18500000 Y=0.18500000 Z=0.18500000 MULT= 2 ISPLIT= 4 -2: X=0.81500000 Y=0.81500000 Z=0.81500000 Ge NPT= 781 R0=.000050000 RMT= 2.39 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=0.35000000 Y=0.35000000 Z=0.35000000 MULT= 2 ISPLIT= 4 -3: X=0.65000000 Y=0.65000000 Z=0.65000000 Ge NPT= 781 R0=.000050000 RMT= 2.39 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000