H LATTICE,NONEQUIV.ATOMS 3 164 P-3m1 MODE OF CALC=RELA unit=bohr 7.896410 7.896410 21.607129 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.17709000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.82291000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 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=0.64914000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.35086000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 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=0.02915000 MULT= 2 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.97085000 Ga NPT= 781 R0=.000050000 RMT= 2.35 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000