P LATTICE,NONEQUIV.ATOMS 3 127 P4/mbm MODE OF CALC=RELA unit=bohr 10.055611 10.055611 6.514075 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 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 -2: X=0.13710000 Y=0.63710000 Z=0.50000000 MULT= 4 ISPLIT=15 -2: X=0.86290000 Y=0.36290000 Z=0.50000000 -2: X=0.36290000 Y=0.13710000 Z=0.50000000 -2: X=0.63710000 Y=0.86290000 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=0.66180000 Y=0.16180000 Z=0.50000000 MULT= 4 ISPLIT=15 -3: X=0.33820000 Y=0.83820000 Z=0.50000000 -3: X=0.83820000 Y=0.66180000 Z=0.50000000 -3: X=0.16180000 Y=0.33820000 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