H LATTICE,NONEQUIV.ATOMS 3 187 P-6m2 MODE OF CALC=RELA unit=bohr 6.500658 6.500658 15.741419 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 1 ISPLIT= 4 Ta NPT= 781 R0=.000005000 RMT= 2.44 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= 4 In NPT= 781 R0=.000010000 RMT= 2.49 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=0.00000000 Y=0.00000000 Z=0.31000000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.69000000 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