P LATTICE,NONEQUIV.ATOMS 4 123 P4/mmm MODE OF CALC=RELA unit=bohr 7.224801 7.224801 16.735415 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.28070000 MULT= 2 ISPLIT=15 -1: X=0.50000000 Y=0.50000000 Z=0.71930000 Bi NPT= 781 R0=.000005000 RMT= 2.00000 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 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=0.50000000 Z=0.15200000 MULT= 4 ISPLIT=15 -3: X=0.00000000 Y=0.50000000 Z=0.84800000 -3: X=0.50000000 Y=0.00000000 Z=0.15200000 -3: X=0.50000000 Y=0.00000000 Z=0.84800000 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 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT=15 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000