R LATTICE,NONEQUIV.ATOMS 4 160 R3m MODE OF CALC=RELA unit=bohr 7.080804 7.080804 45.183353 90.000000 90.000000120.000000 ATOM -1: X=0.95000000 Y=0.95000000 Z=0.95000000 MULT= 1 ISPLIT= 4 Ga NPT= 781 R0=.000050000 RMT= 2.25 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23300000 Y=0.23300000 Z=0.23300000 MULT= 1 ISPLIT= 4 Se NPT= 781 R0=.000050000 RMT= 2.32 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=0.05000000 Y=0.05000000 Z=0.05000000 MULT= 1 ISPLIT= 4 Ga NPT= 781 R0=.000050000 RMT= 2.25 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.43300000 Y=0.43300000 Z=0.43300000 MULT= 1 ISPLIT= 4 Se NPT= 781 R0=.000050000 RMT= 2.32 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000