P LATTICE,NONEQUIV.ATOMS 3 127 P4/mbm MODE OF CALC=RELA unit=bohr 10.208301 10.208301 7.480859 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 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=0.13870000 Y=0.63870000 Z=0.50000000 MULT= 4 ISPLIT=15 -2: X=0.86130000 Y=0.36130000 Z=0.50000000 -2: X=0.36130000 Y=0.13870000 Z=0.50000000 -2: X=0.63870000 Y=0.86130000 Z=0.50000000 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=0.66010000 Y=0.16010000 Z=0.50000000 MULT= 4 ISPLIT=15 -3: X=0.33990000 Y=0.83990000 Z=0.50000000 -3: X=0.83990000 Y=0.66010000 Z=0.50000000 -3: X=0.16010000 Y=0.33990000 Z=0.50000000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000