H LATTICE,NONEQUIV.ATOMS 5 189 P-62m MODE OF CALC=RELA unit=bohr 17.453511 17.453511 5.230762 90.000000 90.000000120.000000 ATOM -1: X=0.17790000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -1: X=0.82210000 Y=0.82210000 Z=0.50000000 -1: X=0.00000000 Y=0.17790000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.37 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.16190000 Y=0.48310000 Z=0.00000000 MULT= 6 ISPLIT= 8 -2: X=0.32120000 Y=0.83810000 Z=0.00000000 -2: X=0.48310000 Y=0.16190000 Z=0.00000000 -2: X=0.51690000 Y=0.67880000 Z=0.00000000 -2: X=0.67880000 Y=0.51690000 Z=0.00000000 -2: X=0.83810000 Y=0.32120000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.37 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.50000000 B NPT= 781 R0=.000100000 RMT= 1.66 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 B NPT= 781 R0=.000100000 RMT= 1.66 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.66860000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -5: X=0.33140000 Y=0.33140000 Z=0.50000000 -5: X=0.00000000 Y=0.66860000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 1.99 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000