H LATTICE,NONEQUIV.ATOMS 3 186 P63mc MODE OF CALC=RELA unit=bohr 7.640163 7.640163 19.231743 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.20780000 MULT= 2 ISPLIT= 4 -1: X=0.66666666 Y=0.33333333 Z=0.70780000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 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=0.89430000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.39430000 Ge NPT= 781 R0=.000050000 RMT= 2.42 Z: 32.00000 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=0.00100000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.50100000 Ge NPT= 781 R0=.000050000 RMT= 2.42 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000