P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 24.143141 14.017233 11.548116 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 2.13 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23030000 Y=0.25000000 Z=0.50410000 MULT= 4 ISPLIT= 8 -2: X=0.76970000 Y=0.75000000 Z=0.49590000 -2: X=0.73030000 Y=0.25000000 Z=0.99590000 -2: X=0.26970000 Y=0.75000000 Z=0.00410000 Li NPT= 781 R0=.000100000 RMT= 2.13 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.41063000 Y=0.25000000 Z=0.08186000 MULT= 4 ISPLIT= 8 -3: X=0.58937000 Y=0.75000000 Z=0.91814000 -3: X=0.91063000 Y=0.25000000 Z=0.41814000 -3: X=0.08937000 Y=0.75000000 Z=0.58186000 Zn NPT= 781 R0=.000050000 RMT= 2.26 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.41088000 Y=0.25000000 Z=0.71610000 MULT= 4 ISPLIT= 8 -4: X=0.58912000 Y=0.75000000 Z=0.28390000 -4: X=0.91088000 Y=0.25000000 Z=0.78390000 -4: X=0.08912000 Y=0.75000000 Z=0.21610000 Cl NPT= 781 R0=.000100000 RMT= 1.94 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.07280000 Y=0.25000000 Z=0.25489000 MULT= 4 ISPLIT= 8 -5: X=0.92720000 Y=0.75000000 Z=0.74511000 -5: X=0.57280000 Y=0.25000000 Z=0.24511000 -5: X=0.42720000 Y=0.75000000 Z=0.75489000 Cl NPT= 781 R0=.000100000 RMT= 1.94 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.33416000 Y=0.00805000 Z=0.24747000 MULT= 8 ISPLIT= 8 -6: X=0.66584000 Y=0.99195000 Z=0.75253000 -6: X=0.83416000 Y=0.00805000 Z=0.25253000 -6: X=0.16584000 Y=0.99195000 Z=0.74747000 -6: X=0.16584000 Y=0.50805000 Z=0.74747000 -6: X=0.83416000 Y=0.49195000 Z=0.25253000 -6: X=0.66584000 Y=0.50805000 Z=0.75253000 -6: X=0.33416000 Y=0.49195000 Z=0.24747000 Cl NPT= 781 R0=.000100000 RMT= 1.94 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000