R LATTICE,NONEQUIV.ATOMS 6 160 R3m MODE OF CALC=RELA unit=bohr 6.530516 6.530516 71.480779 90.000000 90.000000120.000000 ATOM -1: X=0.08330000 Y=0.08330000 Z=0.08330000 MULT= 1 ISPLIT= 4 Ta NPT= 781 R0=.000005000 RMT= 2.45 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.91670000 Y=0.91670000 Z=0.91670000 MULT= 1 ISPLIT= 4 Ta NPT= 781 R0=.000005000 RMT= 2.45 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.20830000 Y=0.20830000 Z=0.20830000 MULT= 1 ISPLIT= 4 Se NPT= 781 R0=.000050000 RMT= 2.33 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 -4: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 1 ISPLIT= 4 Se NPT= 781 R0=.000050000 RMT= 2.33 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 -5: X=0.45830000 Y=0.45830000 Z=0.45830000 MULT= 1 ISPLIT= 4 Se NPT= 781 R0=.000050000 RMT= 2.33 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 -6: X=0.62500000 Y=0.62500000 Z=0.62500000 MULT= 1 ISPLIT= 4 Se NPT= 781 R0=.000050000 RMT= 2.33 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000