R LATTICE,NONEQUIV.ATOMS 3 160 R3m MODE OF CALC=RELA unit=bohr 6.519555 6.519555 35.678029 90.000000 90.000000120.000000 ATOM -1: X=0.66667000 Y=0.66667000 Z=0.66667000 MULT= 1 ISPLIT= 4 Nb NPT= 781 R0=.000010000 RMT= 2.44 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24533000 Y=0.24533000 Z=0.24533000 MULT= 1 ISPLIT= 4 Se NPT= 781 R0=.000050000 RMT= 2.44 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.42367000 Y=0.42367000 Z=0.42367000 MULT= 1 ISPLIT= 4 Se NPT= 781 R0=.000050000 RMT= 2.44 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000