B LATTICE,NONEQUIV.ATOMS 4 140 I4/mcm MODE OF CALC=RELA unit=bohr 14.743643 14.743643 29.517522 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 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 -2: X=0.17000000 Y=0.67000000 Z=0.14700000 MULT= 8 ISPLIT= 8 -2: X=0.83000000 Y=0.33000000 Z=0.85300000 -2: X=0.33000000 Y=0.17000000 Z=0.14700000 -2: X=0.67000000 Y=0.83000000 Z=0.85300000 -2: X=0.83000000 Y=0.33000000 Z=0.14700000 -2: X=0.17000000 Y=0.67000000 Z=0.85300000 -2: X=0.67000000 Y=0.83000000 Z=0.14700000 -2: X=0.33000000 Y=0.17000000 Z=0.85300000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 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=0.25000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 2.42 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=0.61700000 Y=0.11700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.38300000 Y=0.88300000 Z=0.00000000 -4: X=0.88300000 Y=0.61700000 Z=0.00000000 -4: X=0.11700000 Y=0.38300000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.42 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000