data_4124698 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.69191(57) _cell_length_b 7.69191(57) _cell_length_c 5.04831(45) _cod_data_source_file Ca8MgAl6Si5O28.fcf _cod_data_source_block a _shelx_f_squared_multiplier 1 loop_ _symmetry_equiv_pos_as_xyz '-x, -y, z' '-x+1/2, y+1/2, -z' '-y, x, -z' '-y+1/2, -x+1/2, z' 'y, -x, -z' 'y+1/2, x+1/2, z' 'x, y, z' 'x+1/2, -y+1/2, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc 1 1 0 0.34 0.36 180.00000 0 0 1 0.17 0.18 0.00000 0 1 1 0.30 0.31 90.00000 0 2 0 0.26 0.27 180.00000 1 1 1 2.50 2.44 37.57787 2 1 0 0.47 0.44 180.00000 0 2 1 5.44 5.32 0.00000 2 1 1 29.41 28.38 181.39965 2 2 0 1.47 1.65 0.00000 0 0 2 1.10 1.17 0.00000 3 1 0 6.52 6.66 0.00000 0 1 2 3.38 3.16 90.00000 2 2 1 4.40 4.01 74.43017 1 1 2 1.59 1.48 115.00444 0 3 1 4.42 4.15 90.00000 3 1 1 1.00 1.04 101.29428 3 2 0 0.01 0.01 0.00000 0 2 2 0.44 0.45 180.00000 2 1 2 7.26 6.65 353.11880 3 2 1 1.45 1.52 309.30321 0 4 0 5.91 6.04 180.00000 4 1 0 3.29 3.30 180.00000 2 2 2 2.22 2.17 352.79769 3 3 0 7.61 7.77 180.00000 0 3 2 0.43 0.47 270.00000 0 4 1 0.74 0.81 0.00000 3 1 2 21.73 21.45 13.30300 4 1 1 7.52 7.45 15.20344 4 2 0 6.95 5.77 0.00000 3 3 1 3.75 3.27 357.45526 0 0 3 0.81 0.68 180.00000 0 1 3 0.51 0.50 90.00000 3 2 2 2.57 2.50 305.71543 4 2 1 0.91 0.90 352.40427 1 1 3 1.67 1.64 54.27538 0 2 3 1.20 1.17 0.00000 4 3 0 0.11 0.10 180.00000 0 4 2 0.33 0.31 180.00000 2 1 3 11.87 11.15 177.00378 5 1 0 0.05 0.05 360.00000 4 1 2 1.11 1.04 218.21779 3 3 2 3.01 2.82 174.16985 4 3 1 0.32 0.31 301.60900 0 5 1 0.47 0.44 270.00000 5 1 1 2.72 2.55 359.06926 2 2 3 7.63 6.76 276.22577 5 2 0 1.29 1.11 180.00000 4 2 2 3.00 2.65 10.91816 0 3 3 2.34 2.24 270.00000 3 1 3 2.66 2.55 10.71996 5 2 1 17.65 17.43 188.34611 4 4 0 6.40 6.33 0.00000 3 2 3 1.90 1.85 3.65748 5 3 0 1.68 1.64 0.00000 4 3 2 2.37 2.34 67.43897 0 5 2 0.09 0.09 270.00000 4 4 1 2.19 2.17 325.78285 5 1 2 1.22 1.22 313.87690 0 6 0 7.67 7.79 0.00000 5 3 1 0.45 0.44 240.39421 0 4 3 0.77 0.78 0.00000 6 1 0 0.91 0.93 0.00000 0 0 4 3.10 3.22 0.00000 4 1 3 9.83 9.21 341.46680 0 1 4 0.14 0.14 90.00000 5 2 2 3.85 3.96 348.10332 0 6 1 0.07 0.07 180.00000 3 3 3 3.11 2.82 9.29006 1 1 4 0.11 0.10 300.86311 6 1 1 3.08 2.87 40.59112 6 2 0 0.14 0.13 360.00000 4 2 3 1.76 1.71 82.61166 5 4 0 0.45 0.45 180.00000 0 2 4 0.18 0.18 180.00000 4 4 2 1.73 1.73 341.95396 2 1 4 0.61 0.61 342.63419 6 2 1 4.12 4.26 355.09195 5 3 2 2.37 2.27 328.39445 5 4 1 6.34 6.10 340.43496 6 3 0 0.29 0.27 0.00000 2 2 4 1.86 1.71 306.36443 0 6 2 6.05 5.61 0.00000 4 3 3 2.94 2.77 60.59980 0 5 3 0.00 0.00 90.00000 0 3 4 3.23 3.09 270.00000 6 1 2 1.99 1.90 86.90257 5 1 3 6.90 6.15 315.31814 3 1 4 6.51 5.91 355.87212 6 3 1 0.28 0.26 345.79250 6 2 2 1.52 1.42 140.87905 5 2 3 6.51 6.02 180.87748 5 5 0 0.07 0.07 180.00000 7 1 0 1.31 1.22 180.00000 3 2 4 0.01 0.01 49.92453 5 4 2 1.66 1.59 210.43323 0 7 1 0.23 0.22 270.00000 6 4 0 1.03 1.04 180.00000 5 5 1 0.34 0.34 333.76385 7 1 1 0.26 0.26 2.26498 4 4 3 0.15 0.15 350.27763 7 2 0 0.15 0.15 180.00000 0 4 4 1.37 1.36 180.00000 4 1 4 2.62 2.61 216.63266 6 3 2 1.04 1.04 280.70689 6 4 1 1.72 1.71 5.68573 5 3 3 0.27 0.25 232.33664 3 3 4 1.71 1.67 173.63532 7 2 1 2.80 2.87 345.42346 0 6 3 0.26 0.25 180.00000 4 2 4 1.98 1.88 3.40109 6 1 3 0.80 0.78 354.98760 7 3 0 7.89 7.77 0.00000 0 0 5 0.01 0.01 180.00000 0 7 2 0.58 0.56 90.00000 0 1 5 0.01 0.01 90.00000 5 5 2 0.70 0.67 27.93273 7 1 2 0.08 0.07 225.34561 1 1 5 2.04 2.08 37.02108 7 3 1 0.61 0.61 36.73174 6 2 3 2.27 2.12 59.04343 6 5 0 0.83 0.77 180.00000 6 4 2 0.81 0.77 197.03287 5 4 3 4.39 4.13 357.98210 0 2 5 1.58 1.50 0.00000 4 3 4 1.29 1.24 96.78861 0 5 4 0.11 0.11 90.00000 7 2 2 3.54 3.48 178.89692 2 1 5 1.71 1.68 191.25744 5 1 4 0.38 0.37 335.52636 6 5 1 1.47 1.41 180.80164 0 8 0 0.29 0.27 0.00000 7 4 0 0.72 0.70 0.00000 8 1 0 0.48 0.47 0.00000 6 3 3 0.16 0.15 335.47575 2 2 5 1.01 0.93 280.47819 5 2 4 0.35 0.33 44.95807 0 8 1 2.04 1.93 0.00000 0 3 5 0.09 0.08 270.00000 7 3 2 5.35 5.04 6.09755 7 4 1 1.78 1.68 210.08097 8 1 1 4.36 4.10 178.33947 8 2 0 0.43 0.40 0.00000 3 1 5 1.15 1.07 155.17738 4 4 4 2.31 2.15 21.73895 0 7 3 1.21 1.17 90.00000 6 5 2 0.03 0.03 153.88473 8 2 1 0.14 0.13 350.22783 5 5 3 2.91 2.79 51.83337 7 1 3 0.83 0.80 21.30979 3 2 5 0.23 0.22 151.10367 5 3 4 2.13 2.07 1.49027 6 6 0 1.50 1.44 0.00000 6 4 3 1.17 1.07 325.97464 8 3 0 0.00 0.00 180.00000 0 6 4 4.03 3.66 0.00000 0 8 2 0.24 0.22 0.00000 7 2 3 0.63 0.60 22.02756 7 5 0 0.00 0.00 180.00000 0 4 5 1.13 1.09 0.00000 6 1 4 0.12 0.12 328.52891 7 4 2 1.30 1.25 26.97115 8 1 2 0.45 0.43 36.88892 6 6 1 0.28 0.27 177.29620 4 1 5 0.54 0.52 312.52650 8 3 1 0.16 0.15 166.23104 3 3 5 2.95 2.79 3.98099 7 5 1 1.28 1.19 16.54937 6 2 4 0.40 0.37 101.08702 8 2 2 0.75 0.70 326.30871 4 2 5 0.81 0.75 67.65563 5 4 4 1.14 1.06 153.12987 7 3 3 0.26 0.24 333.39076 8 4 0 0.13 0.13 360.00000 6 6 2 4.48 4.49 351.26626 6 5 3 0.79 0.76 192.68452 9 1 0 0.70 0.67 0.00000 6 3 4 0.53 0.52 287.67306 8 3 2 0.18 0.18 212.06824 8 4 1 0.46 0.44 96.09103 4 3 5 0.13 0.12 152.40645 0 5 5 0.21 0.21 270.00000 7 5 2 0.62 0.62 24.59996 0 9 1 0.34 0.34 90.00000 0 0 6 0.43 0.44 0.00000 5 1 5 1.72 1.71 303.81753 9 1 1 0.21 0.21 239.30813 0 1 6 1.00 0.98 90.00000 0 8 3 1.36 1.34 0.00000 7 6 0 0.00 0.00 0.00000 9 2 0 1.01 0.99 0.00000 1 1 6 0.33 0.32 74.49556 7 4 3 2.32 2.27 131.30623 8 1 3 5.12 5.01 165.53743 0 7 4 0.85 0.82 90.00000 5 2 5 2.07 1.91 179.56821 5 5 4 0.20 0.19 67.22098 7 1 4 0.14 0.13 220.96830 7 6 1 0.05 0.05 163.43803 9 2 1 1.80 1.69 349.28544 0 2 6 0.03 0.03 0.00000