H LATTICE,NONEQUIV.ATOMS 2 150 P321 MODE OF CALC=RELA unit=bohr 7.426624 7.426624 11.565124 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.66666667 Y=0.33333333 Z=0.75000000 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=0.25000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT=15 -2: X=0.00000000 Y=0.25000000 Z=0.00000000 -2: X=0.75000000 Y=0.75000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000