B LATTICE,NONEQUIV.ATOMS 4 140 I4/mcm MODE OF CALC=RELA unit=bohr 15.737072 15.737072 27.087334 90.000000 90.000000 90.000000 ATOM -1: X=0.66685000 Y=0.16685000 Z=0.14853000 MULT= 8 ISPLIT=15 -1: X=0.33315000 Y=0.83315000 Z=0.85147000 -1: X=0.83315000 Y=0.66685000 Z=0.14853000 -1: X=0.16685000 Y=0.33315000 Z=0.85147000 -1: X=0.33315000 Y=0.83315000 Z=0.14853000 -1: X=0.66685000 Y=0.16685000 Z=0.85147000 -1: X=0.16685000 Y=0.33315000 Z=0.14853000 -1: X=0.83315000 Y=0.66685000 Z=0.85147000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12383000 Y=0.62383000 Z=0.00000000 MULT= 4 ISPLIT=15 -3: X=0.87617000 Y=0.37617000 Z=0.00000000 -3: X=0.37617000 Y=0.12383000 Z=0.00000000 -3: X=0.62383000 Y=0.87617000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000 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=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.00000000 Z=0.75000000 Sn NPT= 781 R0=.000010000 RMT= 2.00000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000