P LATTICE,NONEQUIV.ATOMS 5 129 P4/nmm MODE OF CALC=RELA unit=bohr 7.485016 7.485016 26.082756 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.63155000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.36845000 Bi NPT= 781 R0=.000005000 RMT= 2.43 Z: 83.00000 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=0.25000000 Z=0.09177000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.90823000 Bi NPT= 781 R0=.000005000 RMT= 2.43 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.39220000 MULT= 2 ISPLIT=-2 -3: X=0.75000000 Y=0.75000000 Z=0.60780000 S NPT= 781 R0=.000100000 RMT= 2.05 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.25000000 Z=0.81240000 MULT= 2 ISPLIT=-2 -4: X=0.75000000 Y=0.75000000 Z=0.18760000 S NPT= 781 R0=.000100000 RMT= 2.05 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -5: X=0.25000000 Y=0.75000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.99 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000