B LATTICE,NONEQUIV.ATOMS 4 44 Imm2 MODE OF CALC=RELA unit=bohr 8.553089 13.484330 14.767643 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.21650000 Z=0.68259000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.78350000 Z=0.68259000 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=0.30760000 Z=0.01300000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.69240000 Z=0.01300000 Sn NPT= 781 R0=.000010000 RMT= 2.41 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.30580000 MULT= 1 ISPLIT= 8 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 ATOM -4: X=0.00000000 Y=0.50000000 Z=0.38760000 MULT= 1 ISPLIT= 8 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