H LATTICE,NONEQUIV.ATOMS 5 147 P-3 MODE OF CALC=RELA unit=bohr 11.865590 11.865590 13.358474 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.64428000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.35572000 Te NPT= 781 R0=.000010000 RMT= 1.84 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 4 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 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=0.00000000 MULT= 1 ISPLIT= 4 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.12460000 MULT= 2 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.87540000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.38160000 Y=0.11260000 Z=0.24050000 MULT= 6 ISPLIT= 8 -5: X=0.61840000 Y=0.88740000 Z=0.75950000 -5: X=0.88740000 Y=0.26900000 Z=0.24050000 -5: X=0.11260000 Y=0.73100000 Z=0.75950000 -5: X=0.73100000 Y=0.61840000 Z=0.24050000 -5: X=0.26900000 Y=0.38160000 Z=0.75950000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000