B LATTICE,NONEQUIV.ATOMS 4 44 Imm2 MODE OF CALC=RELA unit=bohr 4.729985 14.609473 7.060017 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.02330000 MULT= 1 ISPLIT= 8 B NPT= 781 R0=.000100000 RMT= 1.47 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 -2: X=0.00000000 Y=0.32750000 Z=0.78350000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.67250000 Z=0.78350000 C NPT= 781 R0=.000100000 RMT= 1.44 Z: 6.00000 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=0.16860000 Z=0.04190000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.83140000 Z=0.04190000 C NPT= 781 R0=.000100000 RMT= 1.44 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.82600000 MULT= 1 ISPLIT= 8 C NPT= 781 R0=.000100000 RMT= 1.44 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000