# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' HgCr2O4 in Fd-3m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 725.75 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.5534 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+3/4, -y+1/4, z+1/2' '-x+1/4, y+1/2, -z+3/4' 'x+1/2, -y+3/4, -z+1/4' 'z, x, y' 'z+1/2, -x+3/4, -y+1/4' '-z+3/4, -x+1/4, y+1/2' '-z+1/4, x+1/2, -y+3/4' 'y, z, x' '-y+1/4, z+1/2, -x+3/4' 'y+1/2, -z+3/4, -x+1/4' '-y+3/4, -z+1/4, x+1/2' 'y+3/4, x+1/4, -z+1/2' '-y, -x, -z' 'y+1/4, -x+1/2, z+3/4' '-y+1/2, x+3/4, z+1/4' 'x+3/4, z+1/4, -y+1/2' '-x+1/2, z+3/4, y+1/4' '-x, -z, -y' 'x+1/4, -z+1/2, y+3/4' 'z+3/4, y+1/4, -x+1/2' 'z+1/4, -y+1/2, x+3/4' '-z+1/2, y+3/4, x+1/4' '-z, -y, -x' 'x, y+1/2, z+1/2' '-x+3/4, -y+3/4, z+1' '-x+1/4, y+1, -z+5/4' 'x+1/2, -y+5/4, -z+3/4' 'z, x+1/2, y+1/2' 'z+1/2, -x+5/4, -y+3/4' '-z+3/4, -x+3/4, y+1' '-z+1/4, x+1, -y+5/4' 'y, z+1/2, x+1/2' '-y+1/4, z+1, -x+5/4' 'y+1/2, -z+5/4, -x+3/4' '-y+3/4, -z+3/4, x+1' 'y+3/4, x+3/4, -z+1' '-y, -x+1/2, -z+1/2' 'y+1/4, -x+1, z+5/4' '-y+1/2, x+5/4, z+3/4' 'x+3/4, z+3/4, -y+1' '-x+1/2, z+5/4, y+3/4' '-x, -z+1/2, -y+1/2' 'x+1/4, -z+1, y+5/4' 'z+3/4, y+3/4, -x+1' 'z+1/4, -y+1, x+5/4' '-z+1/2, y+5/4, x+3/4' '-z, -y+1/2, -x+1/2' 'x+1/2, y, z+1/2' '-x+5/4, -y+1/4, z+1' '-x+3/4, y+1/2, -z+5/4' 'x+1, -y+3/4, -z+3/4' 'z+1/2, x, y+1/2' 'z+1, -x+3/4, -y+3/4' '-z+5/4, -x+1/4, y+1' '-z+3/4, x+1/2, -y+5/4' 'y+1/2, z, x+1/2' '-y+3/4, z+1/2, -x+5/4' 'y+1, -z+3/4, -x+3/4' '-y+5/4, -z+1/4, x+1' 'y+5/4, x+1/4, -z+1' '-y+1/2, -x, -z+1/2' 'y+3/4, -x+1/2, z+5/4' '-y+1, x+3/4, z+3/4' 'x+5/4, z+1/4, -y+1' '-x+1, z+3/4, y+3/4' '-x+1/2, -z, -y+1/2' 'x+3/4, -z+1/2, y+5/4' 'z+5/4, y+1/4, -x+1' 'z+3/4, -y+1/2, x+5/4' '-z+1, y+3/4, x+3/4' '-z+1/2, -y, -x+1/2' 'x+1/2, y+1/2, z' '-x+5/4, -y+3/4, z+1/2' '-x+3/4, y+1, -z+3/4' 'x+1, -y+5/4, -z+1/4' 'z+1/2, x+1/2, y' 'z+1, -x+5/4, -y+1/4' '-z+5/4, -x+3/4, y+1/2' '-z+3/4, x+1, -y+3/4' 'y+1/2, z+1/2, x' '-y+3/4, z+1, -x+3/4' 'y+1, -z+5/4, -x+1/4' '-y+5/4, -z+3/4, x+1/2' 'y+5/4, x+3/4, -z+1/2' '-y+1/2, -x+1/2, -z' 'y+3/4, -x+1, z+3/4' '-y+1, x+5/4, z+1/4' 'x+5/4, z+3/4, -y+1/2' '-x+1, z+5/4, y+1/4' '-x+1/2, -z+1/2, -y' 'x+3/4, -z+1, y+3/4' 'z+5/4, y+3/4, -x+1/2' 'z+3/4, -y+1, x+3/4' '-z+1, y+5/4, x+1/4' '-z+1/2, -y+1/2, -x' '-x, -y, -z' 'x-3/4, y-1/4, -z-1/2' 'x-1/4, -y-1/2, z-3/4' '-x-1/2, y-3/4, z-1/4' '-z, -x, -y' '-z-1/2, x-3/4, y-1/4' 'z-3/4, x-1/4, -y-1/2' 'z-1/4, -x-1/2, y-3/4' '-y, -z, -x' 'y-1/4, -z-1/2, x-3/4' '-y-1/2, z-3/4, x-1/4' 'y-3/4, z-1/4, -x-1/2' '-y-3/4, -x-1/4, z-1/2' 'y, x, z' '-y-1/4, x-1/2, -z-3/4' 'y-1/2, -x-3/4, -z-1/4' '-x-3/4, -z-1/4, y-1/2' 'x-1/2, -z-3/4, -y-1/4' 'x, z, y' '-x-1/4, z-1/2, -y-3/4' '-z-3/4, -y-1/4, x-1/2' '-z-1/4, y-1/2, -x-3/4' 'z-1/2, -y-3/4, -x-1/4' 'z, y, x' '-x, -y+1/2, -z+1/2' 'x-3/4, y+1/4, -z' 'x-1/4, -y, z-1/4' '-x-1/2, y-1/4, z+1/4' '-z, -x+1/2, -y+1/2' '-z-1/2, x-1/4, y+1/4' 'z-3/4, x+1/4, -y' 'z-1/4, -x, y-1/4' '-y, -z+1/2, -x+1/2' 'y-1/4, -z, x-1/4' '-y-1/2, z-1/4, x+1/4' 'y-3/4, z+1/4, -x' '-y-3/4, -x+1/4, z' 'y, x+1/2, z+1/2' '-y-1/4, x, -z-1/4' 'y-1/2, -x-1/4, -z+1/4' '-x-3/4, -z+1/4, y' 'x-1/2, -z-1/4, -y+1/4' 'x, z+1/2, y+1/2' '-x-1/4, z, -y-1/4' '-z-3/4, -y+1/4, x' '-z-1/4, y, -x-1/4' 'z-1/2, -y-1/4, -x+1/4' 'z, y+1/2, x+1/2' '-x+1/2, -y, -z+1/2' 'x-1/4, y-1/4, -z' 'x+1/4, -y-1/2, z-1/4' '-x, y-3/4, z+1/4' '-z+1/2, -x, -y+1/2' '-z, x-3/4, y+1/4' 'z-1/4, x-1/4, -y' 'z+1/4, -x-1/2, y-1/4' '-y+1/2, -z, -x+1/2' 'y+1/4, -z-1/2, x-1/4' '-y, z-3/4, x+1/4' 'y-1/4, z-1/4, -x' '-y-1/4, -x-1/4, z' 'y+1/2, x, z+1/2' '-y+1/4, x-1/2, -z-1/4' 'y, -x-3/4, -z+1/4' '-x-1/4, -z-1/4, y' 'x, -z-3/4, -y+1/4' 'x+1/2, z, y+1/2' '-x+1/4, z-1/2, -y-1/4' '-z-1/4, -y-1/4, x' '-z+1/4, y-1/2, -x-1/4' 'z, -y-3/4, -x+1/4' 'z+1/2, y, x+1/2' '-x+1/2, -y+1/2, -z' 'x-1/4, y+1/4, -z-1/2' 'x+1/4, -y, z-3/4' '-x, y-1/4, z-1/4' '-z+1/2, -x+1/2, -y' '-z, x-1/4, y-1/4' 'z-1/4, x+1/4, -y-1/2' 'z+1/4, -x, y-3/4' '-y+1/2, -z+1/2, -x' 'y+1/4, -z, x-3/4' '-y, z-1/4, x-1/4' 'y-1/4, z+1/4, -x-1/2' '-y-1/4, -x+1/4, z-1/2' 'y+1/2, x+1/2, z' '-y+1/4, x, -z-3/4' 'y, -x-1/4, -z-1/4' '-x-1/4, -z+1/4, y-1/2' 'x, -z-1/4, -y-1/4' 'x+1/2, z+1/2, y' '-x+1/4, z, -y-3/4' '-z-1/4, -y+1/4, x-1/2' '-z+1/4, y, -x-3/4' 'z, -y-1/4, -x-1/4' 'z+1/2, y+1/2, x' _cell_length_a 8.6443 _cell_length_b 8.6443 _cell_length_c 8.6443 _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 1 1 1 39908.50 41900.32 2538.91 o 0 2 2 309280.13 315109.94 10958.10 o 1 1 3 255110.83 256089.55 5385.24 o 1 3 3 61275.74 65774.98 1717.03 o 3 3 3 132726.69 141443.64 5854.90 o 0 0 4 9229.02 9974.49 438.34 o 2 2 4 198028.67 201064.41 4152.28 o 0 4 4 526717.06 528328.38 21418.35 o 2 4 4 588.30 1186.53 215.77 o 4 4 4 17389.58 17568.20 688.45 o 1 1 5 227531.95 224824.09 4377.56 o 1 3 5 27934.75 28274.03 435.75 o 3 3 5 137547.64 141467.98 2576.13 o 1 5 5 15020.54 15722.66 381.63 o 3 5 5 120409.38 123323.25 2718.43 o 5 5 5 113529.02 118362.99 3229.02 o 0 2 6 142158.52 143305.69 2578.32 o 2 2 6 17485.04 17981.67 253.71 o 2 4 6 130392.02 129982.84 2006.64 o 4 4 6 157.06 45.87 199.83 o 0 6 6 119134.50 118526.02 4361.36 o 2 6 6 14011.47 14809.19 342.23 o 4 6 6 69575.87 69914.12 1587.78 o 6 6 6 11353.46 11558.84 277.60 o 1 1 7 36544.05 36253.64 476.86 o 1 3 7 86718.79 85880.12 1023.67 o 3 3 7 37444.19 37135.54 585.31 o 1 5 7 82127.34 81712.38 1205.73 o 3 5 7 21218.14 21293.75 292.70 o 5 5 7 16982.08 17080.58 378.03 o 1 7 7 22436.64 22100.16 510.79 o 3 7 7 44827.84 45331.23 1049.95 o 5 7 7 48951.17 49923.87 901.79 o 7 7 7 16262.12 16316.82 660.80 o 0 0 8 282346.63 276192.19 7872.57 o 2 2 8 100718.92 100512.37 1326.06 o 0 4 8 17233.49 17156.76 327.77 o 2 4 8 600.34 302.66 126.89 o 4 4 8 182089.86 179705.69 3691.28 o 2 6 8 66617.73 65729.02 943.21 o 4 6 8 237.78 322.44 149.70 o 6 6 8 55217.52 55574.58 1009.95 o 0 8 8 126995.09 124555.77 3173.15 o 2 8 8 1029.25 935.05 234.21 o 4 8 8 10901.32 10310.29 212.33 o 6 8 8 468.32 103.23 294.18 o 8 8 8 71179.95 72997.06 2516.45 o 1 1 9 11857.79 11914.46 156.88 o 1 3 9 82155.66 81479.66 681.93 o 3 3 9 12327.71 12637.35 205.18 o 1 5 9 74121.28 72662.15 840.41 o 3 5 9 10539.27 10576.57 148.58 o 5 5 9 6550.82 6657.20 169.38 o 1 7 9 10594.08 10425.99 161.49 o 3 7 9 47712.07 47913.33 667.22 o 5 7 9 37990.44 38290.21 494.72 o 7 7 9 5699.16 5906.75 178.56 o 1 9 9 5749.71 5992.88 280.13 o 3 9 9 35768.59 35580.28 617.36 o 5 9 9 36261.67 38099.83 676.61 o 7 9 9 5783.28 5766.45 192.57 o 9 9 9 2304.21 2690.38 484.43 o 0 2 10 75457.41 73962.02 818.09 o 2 2 10 12308.31 12392.58 209.66 o 2 4 10 54206.95 53676.41 559.23 o 4 4 10 16.74 161.80 259.47 o 0 6 10 38878.57 38026.80 659.37 o 2 6 10 10088.84 10224.92 147.01 o 4 6 10 52894.31 52211.16 687.18 o 6 6 10 8490.64 9007.47 270.35 o 2 8 10 39207.52 39064.40 514.53 o 4 8 10 33.38 -33.67 188.55 o 6 8 10 24569.83 25042.67 356.27 o 8 8 10 71.58 -72.14 346.91 o 0 10 10 38738.64 38893.06 905.96 o 2 10 10 7472.99 7513.91 269.04 o 4 10 10 17825.34 17398.88 379.22 o 6 10 10 6355.02 6513.14 378.13 o 1 1 11 42034.19 40379.57 511.89 o 1 3 11 16195.24 16209.65 193.16 o 3 3 11 34442.92 34037.86 543.06 o 1 5 11 12721.07 12611.10 166.66 o 3 5 11 34754.60 34662.42 446.00 o 5 5 11 28431.18 28648.00 566.38 o 1 7 11 28891.39 28950.78 343.11 o 3 7 11 10603.53 10921.53 155.78 o 5 7 11 6306.00 6536.43 178.40 o 7 7 11 17575.38 17663.13 436.64 o 1 9 11 24189.04 24185.54 345.98 o 3 9 11 4904.50 5108.62 182.41 o 5 9 11 5751.76 6106.34 184.11 o 1 11 11 4233.95 4942.39 265.32 o 0 0 12 12289.87 12327.43 349.00 o 2 2 12 43085.32 42032.63 679.07 o 0 4 12 90315.75 89077.02 1120.91 o 2 4 12 361.24 480.01 158.34 o 4 4 12 8906.67 8929.45 311.25 o 2 6 12 32663.00 32302.13 407.71 o 4 6 12 170.40 -101.59 214.12 o 6 6 12 24201.10 25301.93 429.04 o 0 8 12 6444.15 6321.18 377.41 o 2 8 12 790.96 888.09 209.13 o 4 8 12 53999.21 54491.60 668.79 o 6 8 12 382.05 170.52 568.68 o 1 1 13 40279.91 39425.67 595.95 o 1 3 13 4808.04 4893.33 153.88 o 3 3 13 35815.63 34972.55 639.17 o 1 5 13 4240.91 4233.44 186.25 o 3 5 13 28519.89 28657.54 362.07 o 5 5 13 26982.03 27697.35 513.84 o 1 7 13 25572.77 25883.25 363.81 o 3 7 13 2819.15 3175.46 196.58 o 5 7 13 3677.66 3237.05 204.41 o 0 2 14 25665.44 24836.09 442.80 o 2 2 14 8908.38 8618.58 223.10 o 2 4 14 26727.11 26414.96 329.31 o 4 4 14 0.27 129.57 304.55 o 0 6 14 27603.49 27799.02 516.98 o 2 6 14 7311.41 7505.33 194.82 o 1 1 15 6549.07 7074.13 313.95 o 1 3 15 17132.27 16881.66 239.43 o 3 3 15 5191.13 5718.80 247.96 o