CXZ LATTICE,NONEQUIV.ATOMS 5 12 B2/m MODE OF CALC=RELA unit=bohr 23.547499 19.696615 6.377826 90.000000 90.000000 63.681000 ATOM -1: X=0.32001000 Y=0.28975000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.67999000 Y=0.71025000 Z=0.00000000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Pd NPT= 781 R0=.000010000 RMT= 2.35 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.99411000 Y=0.23869000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.00589000 Y=0.76131000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.24 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=0.65848000 Y=0.46046000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.34152000 Y=0.53954000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.24 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=0.78149000 Y=0.12521000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.21851000 Y=0.87479000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.24 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000