H LATTICE,NONEQUIV.ATOMS 4 190 P-62c MODE OF CALC=RELA unit=bohr 13.490755 13.490755 13.330128 90.000000 90.000000120.000000 ATOM -1: X=0.40880000 Y=0.38740000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.97860000 Y=0.59120000 Z=0.25000000 -1: X=0.38740000 Y=0.40880000 Z=0.75000000 -1: X=0.61260000 Y=0.02140000 Z=0.25000000 -1: X=0.02140000 Y=0.61260000 Z=0.75000000 -1: X=0.59120000 Y=0.97860000 Z=0.75000000 Zr NPT= 781 R0=.000010000 RMT= 2.48 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.03020000 MULT= 4 ISPLIT= 4 -2: X=0.33333334 Y=0.66666667 Z=0.46980000 -2: X=0.66666667 Y=0.33333333 Z=0.53020000 -2: X=0.66666666 Y=0.33333333 Z=0.96980000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 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=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 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 -4: X=0.26730000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -4: X=0.73270000 Y=0.73270000 Z=0.50000000 -4: X=0.00000000 Y=0.26730000 Z=0.50000000 -4: X=0.00000000 Y=0.26730000 Z=0.00000000 -4: X=0.26730000 Y=0.00000000 Z=0.50000000 -4: X=0.73270000 Y=0.73270000 Z=0.00000000 Ga NPT= 781 R0=.000050000 RMT= 2.32 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000