H LATTICE,NONEQUIV.ATOMS 4 157 P31m MODE OF CALC=RELA unit=bohr 12.421170 12.421170 11.652996 90.000000 90.000000120.000000 ATOM -1: X=0.26300000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -1: X=0.00000000 Y=0.26300000 Z=0.00000000 -1: X=0.73700000 Y=0.73700000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.34510000 MULT= 1 ISPLIT= 4 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.21570000 MULT= 2 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.21570000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 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 -4: X=0.61124000 Y=0.00000000 Z=0.72716000 MULT= 3 ISPLIT= 8 -4: X=0.00000000 Y=0.61124000 Z=0.72716000 -4: X=0.38876000 Y=0.38876000 Z=0.72716000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000