R LATTICE,NONEQUIV.ATOMS 10 161 R3c MODE OF CALC=RELA unit=bohr 16.132970 16.132970 39.624721 90.000000 90.000000120.000000 ATOM -1: X=0.46715000 Y=0.02520000 Z=0.02665000 MULT= 6 ISPLIT= 8 -1: X=0.02520000 Y=0.02665000 Z=0.46715000 -1: X=0.96715000 Y=0.52665000 Z=0.52520000 -1: X=0.02665000 Y=0.46715000 Z=0.02520000 -1: X=0.52665000 Y=0.52520000 Z=0.96715000 -1: X=0.52520000 Y=0.96715000 Z=0.52665000 Zn NPT= 781 R0=.000050000 RMT= 2.03 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 -2: X=0.23330000 Y=0.23330000 Z=0.23330000 MULT= 2 ISPLIT= 4 -2: X=0.73330000 Y=0.73330000 Z=0.73330000 Cl NPT= 781 R0=.000100000 RMT= 2.19 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25240000 Y=0.25161000 Z=0.74670000 MULT= 6 ISPLIT= 8 -3: X=0.25161000 Y=0.74670000 Z=0.25240000 -3: X=0.75240000 Y=0.24670000 Z=0.75161000 -3: X=0.74670000 Y=0.25240000 Z=0.25161000 -3: X=0.24670000 Y=0.75161000 Z=0.75240000 -3: X=0.75161000 Y=0.75240000 Z=0.24670000 B NPT= 781 R0=.000100000 RMT= 1.19 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.23350000 Y=0.92630000 Z=0.92660000 MULT= 6 ISPLIT= 8 -4: X=0.92630000 Y=0.92660000 Z=0.23350000 -4: X=0.73350000 Y=0.42660000 Z=0.42630000 -4: X=0.92660000 Y=0.23350000 Z=0.92630000 -4: X=0.42660000 Y=0.42630000 Z=0.73350000 -4: X=0.42630000 Y=0.73350000 Z=0.42660000 B NPT= 781 R0=.000100000 RMT= 1.19 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.39830000 Y=0.39830000 Z=0.39830000 MULT= 2 ISPLIT= 4 -5: X=0.89830000 Y=0.89830000 Z=0.89830000 B NPT= 781 R0=.000100000 RMT= 1.19 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.01090000 Y=0.01090000 Z=0.01090000 MULT= 2 ISPLIT= 4 -6: X=0.51090000 Y=0.51090000 Z=0.51090000 O NPT= 781 R0=.000100000 RMT= 1.38 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.55530000 Y=0.39470000 Z=0.23500000 MULT= 6 ISPLIT= 8 -7: X=0.39470000 Y=0.23500000 Z=0.55530000 -7: X=0.05530000 Y=0.73500000 Z=0.89470000 -7: X=0.23500000 Y=0.55530000 Z=0.39470000 -7: X=0.73500000 Y=0.89470000 Z=0.05530000 -7: X=0.89470000 Y=0.05530000 Z=0.73500000 O NPT= 781 R0=.000100000 RMT= 1.38 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.06420000 Y=0.29940000 Z=0.74470000 MULT= 6 ISPLIT= 8 -8: X=0.29940000 Y=0.74470000 Z=0.06420000 -8: X=0.56420000 Y=0.24470000 Z=0.79940000 -8: X=0.74470000 Y=0.06420000 Z=0.29940000 -8: X=0.24470000 Y=0.79940000 Z=0.56420000 -8: X=0.79940000 Y=0.56420000 Z=0.24470000 O NPT= 781 R0=.000100000 RMT= 1.38 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.30850000 Y=0.06450000 Z=0.89070000 MULT= 6 ISPLIT= 8 -9: X=0.06450000 Y=0.89070000 Z=0.30850000 -9: X=0.80850000 Y=0.39070000 Z=0.56450000 -9: X=0.89070000 Y=0.30850000 Z=0.06450000 -9: X=0.39070000 Y=0.56450000 Z=0.80850000 -9: X=0.56450000 Y=0.80850000 Z=0.39070000 O NPT= 781 R0=.000100000 RMT= 1.38 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.24870000 Y=0.40151000 Z=0.78620000 MULT= 6 ISPLIT= 8 -10: X=0.40151000 Y=0.78620000 Z=0.24870000 -10: X=0.74870000 Y=0.28620000 Z=0.90151000 -10: X=0.78620000 Y=0.24870000 Z=0.40151000 -10: X=0.28620000 Y=0.90151000 Z=0.74870000 -10: X=0.90151000 Y=0.74870000 Z=0.28620000 O NPT= 781 R0=.000100000 RMT= 1.38 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000