B LATTICE,NONEQUIV.ATOMS 3 108 I4cm MODE OF CALC=RELA unit=bohr 15.405803 15.405803 12.689889 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.00000000 Z=0.31800000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.31800000 Sn NPT= 781 R0=.000010000 RMT= 2.47 Z: 50.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.66920000 Y=0.16920000 Z=0.07000000 MULT= 4 ISPLIT= 8 -2: X=0.83080000 Y=0.66920000 Z=0.07000000 -2: X=0.33080000 Y=0.83080000 Z=0.07000000 -2: X=0.16920000 Y=0.33080000 Z=0.07000000 Se NPT= 781 R0=.000050000 RMT= 2.35 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.27500000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.77500000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000