# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' LaZnSn in Fm-3c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 945.15 _exptl_crystal_F_000 2466.00 _reflns_d_resolution_high 0.7500 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y+1/2, x+1/2, -z+1/2' '-y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, x+1/2' '-z+1/2, -y+1/2, -x+1/2' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' 'z, x+1/2, y+1/2' 'z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' 'y, z+1/2, x+1/2' '-y, z+1/2, -x+1/2' 'y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' 'y+1/2, x+1, -z+1' '-y+1/2, -x+1, -z+1' 'y+1/2, -x+1, z+1' '-y+1/2, x+1, z+1' 'x+1/2, z+1, -y+1' '-x+1/2, z+1, y+1' '-x+1/2, -z+1, -y+1' 'x+1/2, -z+1, y+1' 'z+1/2, y+1, -x+1' 'z+1/2, -y+1, x+1' '-z+1/2, y+1, x+1' '-z+1/2, -y+1, -x+1' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, -y, -z+1/2' 'z+1/2, x, y+1/2' 'z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' 'y+1/2, z, x+1/2' '-y+1/2, z, -x+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' 'y+1, x+1/2, -z+1' '-y+1, -x+1/2, -z+1' 'y+1, -x+1/2, z+1' '-y+1, x+1/2, z+1' 'x+1, z+1/2, -y+1' '-x+1, z+1/2, y+1' '-x+1, -z+1/2, -y+1' 'x+1, -z+1/2, y+1' 'z+1, y+1/2, -x+1' 'z+1, -y+1/2, x+1' '-z+1, y+1/2, x+1' '-z+1, -y+1/2, -x+1' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'z+1/2, x+1/2, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' 'y+1/2, z+1/2, x' '-y+1/2, z+1/2, -x' 'y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' 'y+1, x+1, -z+1/2' '-y+1, -x+1, -z+1/2' 'y+1, -x+1, z+1/2' '-y+1, x+1, z+1/2' 'x+1, z+1, -y+1/2' '-x+1, z+1, y+1/2' '-x+1, -z+1, -y+1/2' 'x+1, -z+1, y+1/2' 'z+1, y+1, -x+1/2' 'z+1, -y+1, x+1/2' '-z+1, y+1, x+1/2' '-z+1, -y+1, -x+1/2' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y-1/2, -x-1/2, z-1/2' 'y-1/2, x-1/2, z-1/2' '-y-1/2, x-1/2, -z-1/2' 'y-1/2, -x-1/2, -z-1/2' '-x-1/2, -z-1/2, y-1/2' 'x-1/2, -z-1/2, -y-1/2' 'x-1/2, z-1/2, y-1/2' '-x-1/2, z-1/2, -y-1/2' '-z-1/2, -y-1/2, x-1/2' '-z-1/2, y-1/2, -x-1/2' 'z-1/2, -y-1/2, -x-1/2' 'z-1/2, y-1/2, x-1/2' '-x, -y+1/2, -z+1/2' 'x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' '-x, y+1/2, z+1/2' '-z, -x+1/2, -y+1/2' '-z, x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' '-y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' '-y, z+1/2, x+1/2' 'y, z+1/2, -x+1/2' '-y-1/2, -x, z' 'y-1/2, x, z' '-y-1/2, x, -z' 'y-1/2, -x, -z' '-x-1/2, -z, y' 'x-1/2, -z, -y' 'x-1/2, z, y' '-x-1/2, z, -y' '-z-1/2, -y, x' '-z-1/2, y, -x' 'z-1/2, -y, -x' 'z-1/2, y, x' '-x+1/2, -y, -z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, -y, z+1/2' '-x+1/2, y, z+1/2' '-z+1/2, -x, -y+1/2' '-z+1/2, x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, -x, y+1/2' '-y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' '-y+1/2, z, x+1/2' 'y+1/2, z, -x+1/2' '-y, -x-1/2, z' 'y, x-1/2, z' '-y, x-1/2, -z' 'y, -x-1/2, -z' '-x, -z-1/2, y' 'x, -z-1/2, -y' 'x, z-1/2, y' '-x, z-1/2, -y' '-z, -y-1/2, x' '-z, y-1/2, -x' 'z, -y-1/2, -x' 'z, y-1/2, x' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' '-z+1/2, -x+1/2, -y' '-z+1/2, x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, -x+1/2, y' '-y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' '-y+1/2, z+1/2, x' 'y+1/2, z+1/2, -x' '-y, -x, z-1/2' 'y, x, z-1/2' '-y, x, -z-1/2' 'y, -x, -z-1/2' '-x, -z, y-1/2' 'x, -z, -y-1/2' 'x, z, y-1/2' '-x, z, -y-1/2' '-z, -y, x-1/2' '-z, y, -x-1/2' 'z, -y, -x-1/2' 'z, y, x-1/2' _cell_length_a 12.0940 _cell_length_b 12.0940 _cell_length_c 12.0940 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 0 2 6270.52 8643.47 1525.00 o 0 2 2 944.37 1023.99 197.41 o 2 2 2 167385.69 150158.84 7841.41 o 0 0 4 68409.16 68579.41 5310.58 o 0 2 4 561930.38 597286.69 17074.25 o 2 2 4 694809.38 715335.31 11679.15 o 0 4 4 94383.77 97714.30 4009.01 o 2 4 4 97867.60 99871.94 2406.13 o 4 4 4 666281.00 621006.69 30710.03 o 1 3 5 860117.25 878610.00 13732.05 o 0 0 6 857210.13 899938.94 103950.37 o 0 2 6 249762.55 261410.75 7566.18 o 2 2 6 21600.16 21951.20 819.28 o 0 4 6 433004.84 438706.09 12622.34 o 2 4 6 108548.97 106943.07 2029.82 o 4 4 6 313454.31 299165.00 11399.28 o 0 6 6 362862.00 368860.91 20792.42 o 2 6 6 48169.81 45944.04 1871.94 o 4 6 6 50688.01 44029.13 2148.86 o 6 6 6 219351.89 221109.42 10986.23 o 1 3 7 5118.64 5244.33 287.35 o 1 5 7 32166.19 32325.81 958.07 o 3 5 7 337403.13 324053.41 6130.49 o 0 0 8 893304.94 689114.56 34428.24 o 0 2 8 292335.97 291354.25 8424.34 o 2 2 8 3387.70 3953.69 322.06 o 0 4 8 32367.42 32483.90 1056.99 o 2 4 8 2395.11 2792.24 265.92 o 4 4 8 533974.94 537304.88 14888.45 o 0 6 8 55559.52 59087.50 2370.93 o 2 6 8 177166.47 173344.28 4285.73 o 4 6 8 63.82 814.56 207.08 o 6 6 8 345791.19 335720.06 12102.89 o 0 8 8 5418.10 6277.76 1109.85 o 2 8 8 621086.25 606426.25 28136.18 o 4 8 8 29294.49 30654.13 2026.19 o 6 8 8 9473.46 10807.54 1318.38 o 8 8 8 353549.41 334290.50 29971.55 o 1 3 9 230854.63 229848.20 4922.44 o 1 5 9 194685.20 195776.06 4247.28 o 3 5 9 340119.06 340960.53 7853.12 o 1 7 9 5287.61 5062.73 502.64 o 3 7 9 68003.02 68456.14 2182.06 o 5 7 9 27474.88 27838.84 1396.32 o 0 0 10 278680.69 278171.50 16791.15 o 0 2 10 54308.69 54681.11 2059.75 o 2 2 10 89803.67 89717.10 2811.58 o 0 4 10 161417.91 164161.00 4596.90 o 2 4 10 81995.55 83510.94 2398.79 o 4 4 10 40183.96 37864.84 2042.12 o 0 6 10 322736.09 321256.88 14992.91 o 2 6 10 11205.50 11713.83 864.87 o 4 6 10 9234.42 9325.17 817.45 o 6 6 10 11666.41 12516.54 1476.72 o 0 8 10 5295.93 6364.20 862.12 o 2 8 10 4766.91 5212.63 536.28 o 4 8 10 11307.48 11300.19 1019.57 o 6 8 10 164644.17 164156.80 5623.49 o 8 8 10 153359.61 162293.53 9782.90 o 0 10 10 131781.63 115079.58 7495.95 o 2 10 10 43051.57 45290.14 3091.20 o 4 10 10 12475.74 13639.51 2205.73 o 6 10 10 2021.50 645.02 825.48 o 1 3 11 223695.67 220948.05 5272.21 o 1 5 11 7179.74 7236.82 665.44 o 3 5 11 19827.22 21307.28 1222.30 o 1 7 11 10315.56 11336.73 947.66 o 3 7 11 104025.25 102034.30 3492.31 o 5 7 11 6106.50 5267.01 716.73 o 1 9 11 35925.75 37188.39 1973.60 o 3 9 11 184300.81 191368.05 8591.38 o 5 9 11 22260.03 23951.80 1901.23 o 7 9 11 1561.78 832.20 440.18 o 0 0 12 299645.44 293140.88 17869.29 o 0 2 12 36381.26 36795.50 2120.60 o 2 2 12 209721.58 210162.41 7550.39 o 0 4 12 10952.29 12699.87 1300.52 o 2 4 12 966.80 1628.83 308.07 o 4 4 12 20788.98 22788.88 1827.83 o 0 6 12 56047.81 51937.85 3156.62 o 2 6 12 35261.32 38126.84 1865.00 o 4 6 12 251848.36 268014.94 8916.92 o 6 6 12 20733.58 21410.11 2289.61 o 0 8 12 157987.58 156950.84 11822.54 o 2 8 12 4801.46 4517.28 702.91 o 4 8 12 180106.56 175271.23 7958.19 o 6 8 12 3993.73 4538.83 1064.01 o 0 10 12 5751.87 8093.65 3262.17 o 2 10 12 62534.80 65999.12 6658.79 o 1 3 13 39778.74 39675.22 1767.10 o 1 5 13 76511.96 76945.74 2512.11 o 3 5 13 2976.18 3408.86 530.05 o 1 7 13 5538.82 6505.50 795.01 o 3 7 13 15612.20 16070.91 1330.23 o 5 7 13 45793.04 50445.37 3565.61 o 1 9 13 76721.52 76681.36 7951.93 o 3 9 13 12075.54 11191.49 4579.87 o 0 0 14 94335.86 84698.48 7320.55 o 0 2 14 5065.98 4954.85 962.08 o 2 2 14 9137.44 8159.00 1321.61 o 0 4 14 131127.55 125295.26 5209.02 o 2 4 14 230552.58 228138.11 6349.11 o 4 4 14 63605.53 66257.13 3838.50 o 0 6 14 2681.92 2000.06 824.54 o 2 6 14 12542.92 11317.83 1374.21 o 4 6 14 39487.83 41248.79 4259.38 o 0 8 14 141006.80 160323.77 47405.21 o 1 3 15 6010.32 5180.26 1001.00 o 1 5 15 41532.89 39543.71 3791.35 o 3 5 15 37083.27 42816.55 11009.55 o 0 2 16 5932.69 6448.74 3966.38 o