H LATTICE,NONEQUIV.ATOMS 2 187 P-6m2 MODE OF CALC=RELA unit=bohr 5.527449 5.527449 5.007774 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Nb NPT= 781 R0=.000010000 RMT= 2.17 Z: 41.00000 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=0.50000000 MULT= 1 ISPLIT= 4 N NPT= 781 R0=.000100000 RMT= 1.86 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000