# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_crowsnest _shelx_title ' Garnet from Corwsnest pass Ca3Fe2Si3O12' _shelx_refln_list_code 4 _shelx_F_calc_maximum 497.92 _exptl_crystal_F_000 2000.00 _reflns_d_resolution_high 0.7774 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' 'y, z, x' '-y+1/2, -z, x+1/2' 'y+1/2, -z+1/2, -x' '-y, z+1/2, -x+1/2' 'z, x, y' '-z, x+1/2, -y+1/2' '-z+1/2, -x, y+1/2' 'z+1/2, -x+1/2, -y' 'y+1/4, x+1/4, z+1/4' '-y+3/4, x+3/4, -z+1/4' 'y+3/4, -x+1/4, -z+3/4' '-y+1/4, -x+3/4, z+3/4' 'z+1/4, y+1/4, x+1/4' '-z+1/4, -y+3/4, x+3/4' '-z+3/4, y+3/4, -x+1/4' 'z+3/4, -y+1/4, -x+3/4' 'x+1/4, z+1/4, y+1/4' 'x+3/4, -z+1/4, -y+3/4' '-x+1/4, -z+3/4, y+3/4' '-x+3/4, z+3/4, -y+1/4' 'x+1/2, y+1/2, z+1/2' 'x+1, -y+1, -z+1/2' '-x+1/2, y+1, -z+1' '-x+1, -y+1/2, z+1' 'y+1/2, z+1/2, x+1/2' '-y+1, -z+1/2, x+1' 'y+1, -z+1, -x+1/2' '-y+1/2, z+1, -x+1' 'z+1/2, x+1/2, y+1/2' '-z+1/2, x+1, -y+1' '-z+1, -x+1/2, y+1' 'z+1, -x+1, -y+1/2' 'y+3/4, x+3/4, z+3/4' '-y+5/4, x+5/4, -z+3/4' 'y+5/4, -x+3/4, -z+5/4' '-y+3/4, -x+5/4, z+5/4' 'z+3/4, y+3/4, x+3/4' '-z+3/4, -y+5/4, x+5/4' '-z+5/4, y+5/4, -x+3/4' 'z+5/4, -y+3/4, -x+5/4' 'x+3/4, z+3/4, y+3/4' 'x+5/4, -z+3/4, -y+5/4' '-x+3/4, -z+5/4, y+5/4' '-x+5/4, z+5/4, -y+3/4' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' 'x-1/2, y, -z-1/2' '-y, -z, -x' 'y-1/2, z, -x-1/2' '-y-1/2, z-1/2, x' 'y, -z-1/2, x-1/2' '-z, -x, -y' 'z, -x-1/2, y-1/2' 'z-1/2, x, -y-1/2' '-z-1/2, x-1/2, y' '-y-1/4, -x-1/4, -z-1/4' 'y-3/4, -x-3/4, z-1/4' '-y-3/4, x-1/4, z-3/4' 'y-1/4, x-3/4, -z-3/4' '-z-1/4, -y-1/4, -x-1/4' 'z-1/4, y-3/4, -x-3/4' 'z-3/4, -y-3/4, x-1/4' '-z-3/4, y-1/4, x-3/4' '-x-1/4, -z-1/4, -y-1/4' '-x-3/4, z-1/4, y-3/4' 'x-1/4, z-3/4, -y-3/4' 'x-3/4, -z-3/4, y-1/4' '-x+1/2, -y+1/2, -z+1/2' '-x, y, z+1/2' 'x+1/2, -y, z' 'x, y+1/2, -z' '-y+1/2, -z+1/2, -x+1/2' 'y, z+1/2, -x' '-y, z, x+1/2' 'y+1/2, -z, x' '-z+1/2, -x+1/2, -y+1/2' 'z+1/2, -x, y' 'z, x+1/2, -y' '-z, x, y+1/2' '-y+1/4, -x+1/4, -z+1/4' 'y-1/4, -x-1/4, z+1/4' '-y-1/4, x+1/4, z-1/4' 'y+1/4, x-1/4, -z-1/4' '-z+1/4, -y+1/4, -x+1/4' 'z+1/4, y-1/4, -x-1/4' 'z-1/4, -y-1/4, x+1/4' '-z-1/4, y+1/4, x-1/4' '-x+1/4, -z+1/4, -y+1/4' '-x-1/4, z+1/4, y-1/4' 'x+1/4, z-1/4, -y-1/4' 'x-1/4, -z-1/4, y+1/4' _cell_length_a 11.9930 _cell_length_b 11.9930 _cell_length_c 11.9930 _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 2 35.77 118.50 30.15 o 0 2 2 8583.74 9967.59 143.28 o 1 2 3 158.51 365.25 27.87 o 2 3 3 12612.24 13740.71 149.82 o 0 0 4 243437.47 249477.50 2250.10 o 0 2 4 130432.02 134352.69 603.59 o 2 2 4 81924.35 81315.70 556.98 o 1 3 4 13314.95 14076.17 142.90 o 0 4 4 318.11 603.07 85.41 o 4 4 4 94044.59 94541.16 881.21 o 1 2 5 15005.71 14628.29 95.77 o 2 3 5 15507.67 15445.34 98.73 o 1 4 5 204.45 299.39 29.89 o 3 4 5 1140.90 1152.98 43.44 o 2 5 5 3877.08 3532.48 135.02 o 1 1 6 33167.53 32133.47 288.99 o 0 2 6 25647.00 25337.32 197.15 o 1 3 6 39.24 84.23 35.15 o 3 3 6 2987.40 2971.44 115.45 o 0 4 6 112038.51 110825.78 666.02 o 2 4 6 151084.58 148892.16 491.82 o 1 5 6 1198.23 1134.09 49.31 o 3 5 6 2234.88 2281.56 114.34 o 5 5 6 1419.91 1368.16 124.11 o 0 6 6 1290.57 1210.90 77.44 o 4 6 6 80604.70 80577.89 634.54 o 1 2 7 219.45 255.13 30.49 o 2 3 7 165.10 182.68 34.11 o 1 4 7 4289.10 4131.88 80.78 o 3 4 7 805.58 850.45 48.93 o 2 5 7 815.18 728.57 61.69 o 4 5 7 3762.06 3451.43 116.54 o 1 6 7 2763.39 2540.97 107.80 o 3 6 7 261.30 465.23 59.55 o 5 6 7 2931.70 2919.59 131.34 o 2 7 7 2724.12 2510.88 141.90 o 6 7 7 587.54 1088.24 223.77 o 0 0 8 247921.53 251545.23 3792.92 o 0 2 8 945.92 714.89 69.19 o 2 2 8 8024.38 7361.14 182.31 o 1 3 8 110.96 212.78 58.70 o 0 4 8 101817.41 99562.12 1105.41 o 2 4 8 58464.63 58285.25 437.29 o 4 4 8 6521.32 6252.01 96.54 o 1 5 8 4053.54 3630.08 97.16 o 3 5 8 7046.02 6268.40 194.02 o 0 6 8 10.16 22.18 96.24 o 2 6 8 96.94 277.38 50.41 o 4 6 8 41964.78 42115.40 345.41 o 6 6 8 1140.11 1224.37 216.52 o 1 7 8 139.10 212.64 55.66 o 3 7 8 2063.99 1987.10 90.18 o 5 7 8 842.49 996.54 118.60 o 0 8 8 216275.66 220378.08 3100.82 o 4 8 8 47601.98 48540.39 798.00 o 8 8 8 135389.00 136009.61 5675.73 o 1 2 9 569.85 599.26 69.47 o 2 3 9 1741.01 1745.35 68.82 o 1 4 9 7002.95 6529.46 161.34 o 3 4 9 1894.03 1799.62 79.41 o 2 5 9 7.21 59.38 68.44 o 4 5 9 368.33 189.00 73.52 o 1 6 9 656.79 511.43 71.34 o 3 6 9 1169.75 1209.56 77.38 o 5 6 9 333.32 367.49 97.23 o 2 7 9 12.39 236.11 81.38 o 4 7 9 1034.63 1257.63 144.59 o 6 7 9 3555.99 3791.40 154.73 o 1 8 9 1083.13 1215.20 94.73 o 3 8 9 239.19 238.84 79.89 o 5 8 9 557.82 527.10 82.80 o 7 8 9 64.27 244.56 125.63 o 2 9 9 1049.39 1368.57 193.24 o 6 9 9 2244.41 2476.15 173.35 o 1 1 10 844.19 775.24 95.10 o 0 2 10 3102.03 3014.03 169.29 o 1 3 10 428.42 455.03 52.19 o 3 3 10 742.34 770.97 129.13 o 0 4 10 52004.36 52481.94 999.28 o 2 4 10 75009.74 73653.33 492.38 o 1 5 10 593.16 396.71 75.78 o 3 5 10 867.22 1032.92 121.20 o 5 5 10 247.31 57.74 78.48 o 0 6 10 123.61 115.18 78.07 o 2 6 10 433.51 423.03 123.55 o 4 6 10 41518.32 41079.20 583.01 o 1 7 10 1618.35 1617.60 142.56 o 3 7 10 307.41 397.24 105.60 o 5 7 10 7.92 -28.95 70.06 o 7 7 10 126.75 319.72 140.82 o 0 8 10 73.97 331.27 76.75 o 2 8 10 1764.50 1892.72 108.17 o 4 8 10 35199.66 35487.21 601.22 o 6 8 10 2168.43 2814.45 237.97 o 1 9 10 137.28 75.47 85.24 o 3 9 10 5.55 -75.22 87.82 o 5 9 10 22.84 196.65 106.60 o 7 9 10 26.03 60.58 81.73 o 0 10 10 20130.68 19724.88 868.46 o 4 10 10 38118.41 35401.13 1163.66 o 1 2 11 283.27 363.96 78.84 o 2 3 11 147.89 210.54 52.39 o 1 4 11 2403.90 2138.96 109.82 o 3 4 11 14.52 111.42 93.21 o 2 5 11 357.26 644.42 102.37 o 4 5 11 2.30 115.84 85.08 o 1 6 11 5.88 190.29 79.48 o 3 6 11 4028.04 4026.99 229.85 o 5 6 11 455.52 691.28 156.94 o 2 7 11 922.74 956.64 119.35 o 4 7 11 2364.73 2166.63 160.02 o 6 7 11 270.68 459.51 119.09 o 1 8 11 779.82 1013.80 164.61 o 3 8 11 524.38 775.18 207.02 o 5 8 11 1495.05 1620.06 231.41 o 7 8 11 115.44 422.49 104.62 o 2 9 11 295.33 201.76 137.72 o 4 9 11 168.43 179.77 143.64 o 6 9 11 684.48 687.96 136.22 o 1 10 11 226.68 384.67 169.69 o 3 10 11 93.59 301.20 151.61 o 0 0 12 21879.71 22159.06 906.31 o 0 2 12 37877.81 37219.23 591.35 o 2 2 12 80731.45 79590.59 1142.80 o 1 3 12 663.08 738.53 87.80 o 0 4 12 3287.25 3402.90 131.87 o 2 4 12 26.13 175.32 97.43 o 4 4 12 12050.39 12247.72 624.96 o 1 5 12 14.87 183.91 91.96 o 3 5 12 876.71 675.46 93.71 o 0 6 12 26152.67 26419.17 465.97 o 2 6 12 27514.14 26644.41 515.66 o 4 6 12 117.60 91.51 101.58 o 6 6 12 36324.71 36240.29 1095.32 o 1 7 12 18.51 149.54 115.81 o 3 7 12 1233.12 1571.20 157.97 o 5 7 12 7.52 39.51 123.23 o 0 8 12 35454.48 35487.20 1004.22 o 2 8 12 26511.19 26721.39 580.02 o 4 8 12 43.12 115.88 157.34 o 1 9 12 83.29 170.43 94.04 o 3 9 12 190.16 465.62 182.81 o 1 2 13 115.72 180.74 76.48 o 2 3 13 569.81 466.37 147.63 o 1 4 13 0.61 83.28 83.04 o 3 4 13 77.81 282.27 96.18 o 2 5 13 1283.87 1514.75 153.59 o 4 5 13 506.17 387.87 114.69 o 1 6 13 30.21 27.93 97.77 o 3 6 13 3.83 20.38 86.34 o 5 6 13 885.71 870.86 133.19 o 2 7 13 1355.20 1658.96 187.85 o 4 7 13 5.16 -151.24 117.72 o 1 8 13 218.41 182.63 108.25 o 1 1 14 87.52 311.25 133.87 o 0 2 14 1218.21 1515.09 231.45 o 1 3 14 1278.58 1404.97 105.98 o 3 3 14 186.94 669.94 179.60 o 0 4 14 22791.07 21930.99 414.08 o 2 4 14 47575.61 48047.48 868.16 o 1 5 14 115.33 28.90 124.31 o 3 5 14 791.56 561.47 157.55 o 0 6 14 55.29 -10.11 245.26 o 2 6 14 67.58 305.63 170.38 o 1 2 15 1121.22 1374.30 235.01 o 2 3 15 1944.53 1698.02 235.54 o