B LATTICE,NONEQUIV.ATOMS 1 139 I4/mmm MODE OF CALC=RELA unit=bohr 14.267432 14.267432 4.310465 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Sc NPT= 781 R0=.000050000 RMT= 2.14 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000