P LATTICE,NONEQUIV.ATOMS 4 114 P-421c MODE OF CALC=RELA unit=bohr 13.137376 13.137376 13.371135 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.07934000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.92066000 -1: X=0.50000000 Y=0.00000000 Z=0.42066000 -1: X=0.00000000 Y=0.50000000 Z=0.57934000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 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= 2 ISPLIT=-2 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 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= 2 ISPLIT=-2 -3: X=0.50000000 Y=0.50000000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 1.87 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.18756000 Y=0.15245000 Z=0.16502000 MULT= 8 ISPLIT= 8 -4: X=0.15245000 Y=0.81244000 Z=0.83498000 -4: X=0.68756000 Y=0.34755000 Z=0.33498000 -4: X=0.81244000 Y=0.84755000 Z=0.16502000 -4: X=0.34755000 Y=0.31244000 Z=0.66502000 -4: X=0.84755000 Y=0.18756000 Z=0.83498000 -4: X=0.31244000 Y=0.65245000 Z=0.33498000 -4: X=0.65245000 Y=0.68756000 Z=0.66502000 S NPT= 781 R0=.000100000 RMT= 1.97 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000