data_4326073 _shelx_title ' final in R-3m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 708.33 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.7537 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' _cell_length_a 4.4752 _cell_length_b 4.4752 _cell_length_c 36.9455 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 -1 2 0 501725.19 426781.28 6725.07 o 0 3 0 239298.52 230927.05 1931.46 o -2 4 0 178556.78 179925.94 1752.82 o -1 5 0 85266.75 87451.23 1026.19 o -1 1 1 22098.12 23223.26 234.92 o 0 2 1 14870.60 14509.98 216.44 o -2 3 1 11333.63 11125.33 146.05 o -4 4 1 6052.79 5869.72 271.90 o -1 4 1 7280.51 7543.93 192.33 o -3 5 1 5129.98 5230.28 221.42 o 0 5 1 3845.22 4315.56 331.20 o 0 1 2 4522.40 4588.75 96.16 o -2 2 2 2400.83 2303.23 92.70 o -1 3 2 1452.84 1416.11 63.62 o -3 4 2 553.44 579.22 73.96 o 0 4 2 346.85 203.89 114.30 o -5 5 2 88.18 239.46 144.47 o -2 5 2 219.23 33.34 83.52 o 0 0 3 19529.04 20424.95 425.27 o -1 2 3 9821.79 10494.63 125.11 o -3 3 3 3674.83 3890.40 175.21 o 0 3 3 3674.83 3857.10 160.52 o -2 4 3 2396.49 2564.67 119.09 o -4 5 3 798.72 860.02 128.08 o -1 5 3 798.72 874.64 122.26 o -1 1 4 62365.00 64795.40 564.26 o 0 2 4 38289.46 37549.96 398.27 o -2 3 4 27194.72 27012.57 268.68 o -4 4 4 11751.47 11423.08 359.36 o -1 4 4 15315.65 15722.88 258.98 o -3 5 4 9086.84 9114.66 361.45 o 0 5 4 5530.59 5525.16 375.13 o 0 1 5 137938.69 131395.53 1000.82 o -2 2 5 79049.05 78194.27 737.44 o -1 3 5 50513.99 50903.46 393.19 o -3 4 5 25105.93 24932.41 314.69 o 0 4 5 18805.61 18265.66 493.66 o -5 5 5 9032.92 8044.98 486.36 o -2 5 5 14463.66 15122.35 384.38 o 0 0 6 11147.64 11631.95 351.94 o -1 2 6 7606.62 7769.80 109.52 o -3 3 6 4930.07 4842.63 189.53 o 0 3 6 4930.07 5190.19 183.53 o -2 4 6 4164.97 4022.83 142.62 o -4 5 6 2867.10 3087.84 187.52 o -1 5 6 2867.10 3114.13 195.34 o -1 1 7 19772.26 20422.39 240.54 o 0 2 7 13929.87 13503.24 208.46 o -2 3 7 10951.58 10932.84 169.48 o -4 4 7 6483.09 6649.88 292.72 o -1 4 7 7597.01 7280.41 234.18 o -3 5 7 5579.78 5781.73 223.20 o 0 5 7 4208.61 4235.06 328.40 o 0 1 8 725.75 728.55 49.17 o -2 2 8 262.48 323.75 61.26 o -1 3 8 140.92 289.44 50.77 o -3 4 8 177.07 165.94 57.44 o 0 4 8 192.92 276.68 118.17 o -5 5 8 170.62 243.03 325.75 o -2 5 8 193.83 5.08 114.73 o 0 0 9 21224.14 23131.78 429.01 o -1 2 9 14158.11 14630.52 165.90 o -3 3 9 8853.70 8938.03 266.75 o 0 3 9 8853.70 8450.06 266.55 o -2 4 9 7149.81 7260.19 206.40 o -4 5 9 4045.59 4608.17 221.82 o -1 5 9 4045.59 3773.51 215.76 o -1 1 10 220284.09 204529.20 1741.52 o 0 2 10 136454.81 132758.14 1087.58 o -2 3 10 92941.39 93559.75 649.14 o -4 4 10 37962.20 38611.89 655.31 o -1 4 10 49726.29 48658.02 594.38 o -3 5 10 29531.63 29654.30 566.97 o 0 5 10 18603.89 17876.15 659.63 o 0 1 11 2471.14 2445.25 104.07 o -2 2 11 1405.10 1553.16 102.89 o -1 3 11 893.22 971.86 68.06 o -3 4 11 373.52 486.85 79.74 o 0 4 11 232.85 352.49 142.80 o -5 5 11 50.01 416.16 140.06 o -2 5 11 140.14 114.01 96.65 o 0 0 12 63564.39 66191.29 1000.33 o -1 2 12 42803.29 43906.95 326.51 o -3 3 12 25313.74 26463.87 441.71 o 0 3 12 25313.74 24313.48 442.02 o -2 4 12 20456.14 20217.27 312.89 o -4 5 12 11759.59 12675.39 335.09 o -1 5 12 11759.59 11984.12 371.00 o -1 1 13 226941.03 212112.03 1682.92 o 0 2 13 151581.94 142851.92 1313.56 o -2 3 13 108448.30 107116.83 714.94 o -4 4 13 48274.54 48657.41 875.71 o -1 4 13 61711.99 59197.88 627.91 o -3 5 13 38436.98 37668.04 616.96 o 0 1 14 53817.26 54393.23 584.30 o -2 2 14 36406.93 36352.55 409.44 o -1 3 14 26464.12 26314.41 310.99 o -3 4 14 15451.00 14990.56 286.85 o 0 4 14 12143.62 12498.02 473.53 o -2 5 14 9662.00 9460.81 333.47 o 0 0 15 182894.59 184193.11 2217.70 o -1 2 15 116196.98 118650.06 750.53 o -3 3 15 58539.29 59834.04 770.76 o 0 3 15 58539.29 57913.12 777.74 o -2 4 15 43919.52 45466.57 513.50 o -4 5 15 20767.48 21677.67 482.44 o -1 5 15 20767.48 20993.20 492.19 o -1 1 16 3405.13 3510.47 120.07 o 0 2 16 1919.54 1845.86 121.93 o -2 3 16 1149.01 1237.16 88.65 o -4 4 16 237.86 344.77 150.71 o -1 4 16 415.24 342.64 77.30 o -3 5 16 128.31 413.46 106.87 o 0 1 17 3120.51 3037.72 117.45 o -2 2 17 2185.80 2210.18 111.67 o -1 3 17 1506.69 1444.35 101.82 o -3 4 17 681.12 807.25 91.55 o 0 4 17 449.54 455.51 135.50 o -2 5 17 293.14 269.23 120.08 o 0 0 18 21463.68 21999.54 556.40 o -1 2 18 12654.96 13142.79 175.48 o -3 3 18 5468.26 5352.21 317.03 o 0 3 18 5468.26 5582.89 254.63 o -2 4 18 3935.26 3879.61 175.04 o -4 5 18 1887.97 1849.63 173.16 o -1 5 18 1887.97 1973.83 179.44 o -1 1 19 45974.50 46093.38 489.96 o 0 2 19 32853.52 32148.60 464.84 o -2 3 19 24733.90 24115.86 308.45 o -4 4 19 12318.26 12646.65 445.87 o -1 4 19 15267.97 15033.56 315.18 o -3 5 19 10059.41 10425.32 337.29 o 0 1 20 32991.30 34266.35 398.32 o -2 2 20 21271.76 20588.01 311.63 o -1 3 20 14477.70 14134.02 252.25 o -3 4 20 7344.07 7022.25 249.23 o 0 4 20 5372.91 5422.08 346.07 o -2 5 20 3972.87 4092.25 239.12 o 0 0 21 867.35 1466.28 416.19 o -1 2 21 1044.71 1229.86 73.39 o -3 3 21 1075.42 913.69 146.34 o 0 3 21 1075.42 1073.56 131.82 o -2 4 21 1032.37 908.26 103.41 o -4 5 21 872.80 791.65 126.73 o -1 5 21 872.80 813.54 125.51 o -1 1 22 65057.51 65882.14 661.76 o 0 2 22 50071.73 48210.58 629.07 o -2 3 22 39684.62 39592.16 459.21 o -4 4 22 21643.29 22930.04 887.92 o -1 4 22 26196.06 25344.31 411.63 o -3 5 22 18035.93 18367.60 479.23 o 0 1 23 63690.36 65071.33 654.74 o -2 2 23 44546.89 45481.50 531.51 o -1 3 23 32539.95 31265.26 389.81 o -3 4 23 19093.09 19461.81 395.01 o 0 4 23 15146.37 14892.74 550.60 o -2 5 23 12218.04 11723.06 447.44 o 0 0 24 17388.11 17549.30 496.81 o -1 2 24 12397.82 12675.44 213.74 o -3 3 24 7245.85 7690.13 336.37 o 0 3 24 7245.85 7428.79 341.40 o -2 4 24 5770.40 5822.60 228.71 o -1 1 25 3180.49 3234.60 149.90 o 0 2 25 1785.57 1964.19 151.95 o -2 3 25 1026.75 1096.78 99.59 o -4 4 25 174.73 222.85 149.75 o -1 4 25 329.63 251.85 92.44 o -3 5 25 84.08 153.73 107.11 o 0 1 26 97076.59 97577.24 976.40 o -2 2 26 71819.07 70967.11 895.41 o -1 3 26 54526.63 53187.50 557.80 o -3 4 26 33039.82 32660.57 529.22 o 0 4 26 26179.26 24962.69 686.61 o -2 5 26 20932.82 20387.47 729.51 o 0 0 27 174.94 75.92 127.96 o -1 2 27 85.20 202.97 61.72 o -3 3 27 13.16 -2.58 135.27 o 0 3 27 13.16 -118.81 118.81 o -2 4 27 3.52 -50.99 78.34 o -1 1 28 57513.78 57557.09 645.02 o 0 2 28 42406.88 41562.44 610.77 o -2 3 28 32280.10 32329.33 465.68 o -4 4 28 16240.27 17187.45 664.69 o -1 4 28 20071.50 19177.74 396.43 o 0 1 29 18338.37 18316.99 372.79 o -2 2 29 14287.46 14004.21 440.93 o -1 3 29 11428.78 11342.91 282.15 o -3 4 29 7696.30 7385.51 294.77 o 0 4 29 6426.79 6995.85 410.48 o 0 0 30 47076.98 49933.14 1028.16 o -1 2 30 34406.37 35006.23 397.55 o -3 3 30 19335.50 20084.61 652.31 o 0 3 30 19335.50 18881.13 538.70 o -2 4 30 14729.75 15252.95 395.89 o -1 1 31 8372.74 8456.00 278.63 o 0 2 31 5910.23 5128.17 268.54 o -2 3 31 4307.38 4085.71 202.51 o -1 4 31 2434.76 2580.81 173.50 o 0 1 32 528.48 562.93 111.63 o -2 2 32 368.72 218.93 136.65 o -1 3 32 267.11 212.76 90.23 o -3 4 32 154.70 284.43 105.30 o 0 0 33 13640.52 14225.32 524.58 o -1 2 33 9790.47 9933.46 256.16 o -3 3 33 5538.82 5051.49 391.79 o 0 3 33 5538.82 5104.10 340.08 o -2 4 33 4313.05 4536.69 246.60 o -1 1 34 39722.62 40119.95 697.34 o 0 2 34 31721.98 30494.86 595.60 o -2 3 34 25689.69 24578.80 469.99 o -1 4 34 17383.49 16510.85 413.23 o 0 1 35 3131.97 3384.44 194.79 o -2 2 35 2962.37 2813.80 266.59 o -1 3 35 2785.90 3036.50 203.16 o 0 0 36 41599.59 43065.98 1173.01 o -1 2 36 31762.73 31892.02 457.62 o -3 3 36 19479.52 20653.09 707.84 o 0 3 36 19479.52 19371.20 600.21 o -2 4 36 15531.16 16987.95 474.20 o -1 1 37 233.70 356.58 126.24 o 0 2 37 214.16 251.75 115.03 o -2 3 37 189.74 216.19 108.37 o 0 1 38 1160.29 915.61 138.96 o -2 2 38 794.02 1073.68 381.27 o -1 3 38 563.32 455.69 112.95 o 0 0 39 1630.31 2619.80 453.73 o -1 2 39 1247.55 927.68 132.42 o -3 3 39 751.75 754.00 233.58 o 0 3 39 751.75 633.52 190.58 o -1 1 40 6710.28 7130.90 353.51 o 0 2 40 4862.29 4722.56 387.43 o -2 3 40 3536.70 3313.34 238.85 o 0 1 41 44763.00 45150.45 806.90 o -2 2 41 35549.07 36575.16 961.48 o -1 3 41 28558.47 28608.75 531.36 o 0 0 42 764.63 953.86 307.30 o -1 2 42 640.46 931.99 129.39 o -1 1 43 15288.00 15993.27 534.12 o 0 2 43 11960.48 10753.11 534.48 o 0 1 44 6444.23 6264.03 409.69 o -2 2 44 5338.66 5042.08 375.03 o 0 0 45 5519.52 5330.15 696.86 o -1 2 45 4127.34 4452.83 249.16 o -1 1 46 18983.42 18190.11 645.04 o 0 1 47 8255.34 8941.77 553.62 o 0 0 48 2445.60 1931.60 459.69 o _[local]_cod_data_source_file 'ic2009418_si_002_RbCd4As3.hkl' _[local]_cod_data_source_block 'RbCd4As3'