R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 13.428205 13.428205 40.145339 90.000000 90.000000120.000000 ATOM -1: X=0.43858000 Y=0.74151000 Z=0.08781000 MULT= 6 ISPLIT= 8 -1: X=0.56142000 Y=0.25849000 Z=0.91219000 -1: X=0.74151000 Y=0.08781000 Z=0.43858000 -1: X=0.25849000 Y=0.91219000 Z=0.56142000 -1: X=0.08781000 Y=0.43858000 Z=0.74151000 -1: X=0.91219000 Y=0.56142000 Z=0.25849000 Te NPT= 781 R0=.000010000 RMT= 2.48 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 -2: X=0.33367000 Y=0.33367000 Z=0.33367000 MULT= 2 ISPLIT= 4 -2: X=0.66633000 Y=0.66633000 Z=0.66633000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.05664000 Y=0.05664000 Z=0.05664000 MULT= 2 ISPLIT= 4 -3: X=0.94336000 Y=0.94336000 Z=0.94336000 Ge NPT= 781 R0=.000050000 RMT= 2.26 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000