H LATTICE,NONEQUIV.ATOMS 4 164 P-3m1 MODE OF CALC=RELA unit=bohr 8.889272 8.889272 14.223969 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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=0.25800000 MULT= 2 ISPLIT=15 -2: X=0.66666667 Y=0.33333333 Z=0.74200000 Bi NPT= 781 R0=.000005000 RMT= 2.00000 Z: 83.00000 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=0.65800000 MULT= 2 ISPLIT=15 -3: X=0.66666667 Y=0.33333333 Z=0.34200000 Li NPT= 781 R0=.000100000 RMT= 2.00000 Z: 3.00000 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=0.50000000 MULT= 1 ISPLIT=15 Li NPT= 781 R0=.000100000 RMT= 2.00000 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000