B LATTICE,NONEQUIV.ATOMS 2 74 Imma MODE OF CALC=RELA unit=bohr 8.713527 13.354695 15.267097 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.04150000 Z=0.16400000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.95850000 Z=0.83600000 -1: X=0.00000000 Y=0.54150000 Z=0.83600000 -1: X=0.00000000 Y=0.45850000 Z=0.16400000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.54000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.46000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000