R LATTICE,NONEQUIV.ATOMS 4 166 R-3m MODE OF CALC=RELA unit=bohr 7.715752 7.715752 76.307141 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 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=0.13080000 Y=0.13080000 Z=0.13080000 MULT= 2 ISPLIT= 4 -2: X=0.86920000 Y=0.86920000 Z=0.86920000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.29050000 Y=0.29050000 Z=0.29050000 MULT= 2 ISPLIT= 4 -3: X=0.70950000 Y=0.70950000 Z=0.70950000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.42830000 Y=0.42830000 Z=0.42830000 MULT= 2 ISPLIT= 4 -4: X=0.57170000 Y=0.57170000 Z=0.57170000 As NPT= 781 R0=.000050000 RMT= 2.50000 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000