P LATTICE,NONEQUIV.ATOMS 4 127 P4/mbm MODE OF CALC=RELA unit=bohr 13.840354 13.840354 7.900945 90.000000 90.000000 90.000000 ATOM -1: X=0.18339000 Y=0.68339000 Z=0.50000000 MULT= 4 ISPLIT=15 -1: X=0.81661000 Y=0.31661000 Z=0.50000000 -1: X=0.31661000 Y=0.18339000 Z=0.50000000 -1: X=0.68339000 Y=0.81661000 Z=0.50000000 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=0.00000000 Y=0.00000000 Z=0.29120000 MULT= 4 ISPLIT=15 -2: X=0.00000000 Y=0.00000000 Z=0.70880000 -2: X=0.50000000 Y=0.50000000 Z=0.29120000 -2: X=0.50000000 Y=0.50000000 Z=0.70880000 B NPT= 781 R0=.000100000 RMT= 2.00000 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.58840000 Y=0.08840000 Z=0.00000000 MULT= 4 ISPLIT=15 -3: X=0.41160000 Y=0.91160000 Z=0.00000000 -3: X=0.91160000 Y=0.58840000 Z=0.00000000 -3: X=0.08840000 Y=0.41160000 Z=0.00000000 B NPT= 781 R0=.000100000 RMT= 2.00000 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.03940000 Y=0.17430000 Z=0.00000000 MULT= 8 ISPLIT=15 -4: X=0.96060000 Y=0.82570000 Z=0.00000000 -4: X=0.82570000 Y=0.03940000 Z=0.00000000 -4: X=0.17430000 Y=0.96060000 Z=0.00000000 -4: X=0.46060000 Y=0.67430000 Z=0.00000000 -4: X=0.53940000 Y=0.32570000 Z=0.00000000 -4: X=0.32570000 Y=0.46060000 Z=0.00000000 -4: X=0.67430000 Y=0.53940000 Z=0.00000000 B NPT= 781 R0=.000100000 RMT= 2.00000 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000