data_4124695 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.79644(42) _cell_length_b 7.79644(42) _cell_length_c 5.01190(31) _cod_data_source_file Ca8MgAl2Si7O28.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 0.54 0.56 180.00000 0 0 1 0.18 0.18 0.00000 0 1 1 0.74 0.76 90.00000 0 2 0 0.40 0.42 180.00000 1 1 1 2.25 2.29 44.31978 2 1 0 0.72 0.65 180.00000 0 2 1 6.41 6.37 0.00000 2 1 1 31.79 30.93 182.91897 2 2 0 1.61 1.60 0.00000 0 0 2 0.84 0.86 0.00000 3 1 0 6.31 6.94 0.00000 2 2 1 3.17 3.04 80.80966 0 1 2 3.68 3.36 90.00000 0 3 1 3.98 3.93 90.00000 1 1 2 1.65 1.57 102.53114 3 1 1 1.04 1.08 92.20671 3 2 0 0.14 0.13 0.00000 0 2 2 0.60 0.58 180.00000 2 1 2 9.75 8.95 352.71816 3 2 1 1.72 1.61 303.65413 0 4 0 4.85 5.24 180.00000 4 1 0 4.91 5.29 180.00000 2 2 2 3.06 2.87 342.98649 3 3 0 8.30 8.63 180.00000 0 4 1 0.38 0.38 0.00000 0 3 2 0.51 0.50 270.00000 4 1 1 8.17 8.38 14.93511 3 1 2 22.77 21.02 15.43833 4 2 0 6.06 6.04 0.00000 3 3 1 4.12 3.85 350.53454 0 0 3 1.56 1.32 180.00000 4 2 1 0.94 0.90 346.77337 3 2 2 3.12 2.94 317.00593 0 1 3 0.90 0.83 90.00000 1 1 3 2.56 2.17 50.48825 4 3 0 0.03 0.03 180.00000 0 4 2 0.27 0.23 180.00000 0 2 3 2.41 2.03 0.00000 5 1 0 0.21 0.19 360.00000 4 1 2 2.02 1.88 212.73288 2 1 3 8.65 7.81 178.23797 4 3 1 0.06 0.06 292.96300 0 5 1 0.76 0.78 270.00000 3 3 2 2.27 2.15 174.53524 5 1 1 4.22 4.23 2.55829 5 2 0 1.30 1.32 180.00000 4 2 2 1.94 1.81 12.19382 2 2 3 8.85 8.02 273.97341 0 3 3 4.48 3.91 270.00000 5 2 1 16.64 16.87 188.58447 3 1 3 1.69 1.60 24.83035 4 4 0 5.94 5.95 0.00000 5 3 0 1.90 1.86 0.00000 4 4 1 3.15 3.16 326.28164 4 3 2 2.74 2.73 65.44166 0 5 2 0.29 0.29 270.00000 3 2 3 1.11 1.09 9.64958 5 1 2 1.12 1.08 300.86200 0 6 0 7.18 7.59 0.00000 5 3 1 1.14 1.18 213.68635 6 1 0 1.89 2.03 0.00000 0 4 3 0.99 1.00 0.00000 0 6 1 0.23 0.24 180.00000 5 2 2 4.49 4.21 349.33015 0 0 4 3.12 2.90 0.00000 4 1 3 11.70 10.83 332.21971 6 1 1 2.58 2.61 45.74893 0 1 4 0.22 0.21 90.00000 3 3 3 5.22 4.96 14.17773 6 2 0 0.15 0.15 360.00000 1 1 4 0.05 0.05 350.09908 5 4 0 0.54 0.52 180.00000 4 4 2 1.49 1.46 338.02987 4 2 3 1.71 1.68 91.60113 6 2 1 5.25 5.43 6.12748 0 2 4 0.16 0.17 180.00000 5 4 1 6.53 6.27 339.61827 5 3 2 3.64 3.44 329.60684 2 1 4 1.49 1.40 350.64730 6 3 0 0.84 0.78 0.00000 0 6 2 5.44 5.23 0.00000 6 1 2 1.84 1.73 77.34050 2 2 4 2.88 2.71 301.93651 4 3 3 3.77 3.58 73.65591 0 5 3 0.02 0.02 270.00000 6 3 1 0.56 0.55 348.23785 0 3 4 4.13 3.69 270.00000 5 1 3 7.79 6.98 311.32093 3 1 4 4.60 4.14 2.98153 6 2 2 2.83 2.84 133.94124 5 5 0 0.35 0.36 180.00000 7 1 0 1.52 1.55 180.00000 5 4 2 2.94 2.80 207.75557 5 2 3 3.98 3.76 180.91571 0 7 1 0.05 0.05 270.00000 3 2 4 0.02 0.02 98.11988 6 4 0 0.89 0.86 180.00000 5 5 1 0.41 0.40 340.38836 7 1 1 0.04 0.04 6.90283 7 2 0 0.62 0.59 180.00000 4 4 3 0.13 0.13 13.29653 6 4 1 1.47 1.50 11.37941 6 3 2 0.82 0.83 274.71696 0 4 4 0.50 0.50 180.00000 7 2 1 3.09 3.00 339.46856 4 1 4 4.92 4.60 216.30489 5 3 3 0.84 0.79 225.98031 3 3 4 1.77 1.64 162.05497 0 6 3 0.72 0.71 180.00000 7 3 0 7.07 7.22 0.00000 0 7 2 0.86 0.77 90.00000 4 2 4 2.14 1.91 9.82036 6 1 3 0.12 0.11 353.89587 5 5 2 0.75 0.72 37.91892 7 1 2 0.15 0.14 311.23873 7 3 1 1.23 1.17 30.99022 0 0 5 0.08 0.08 180.00000 6 5 0 1.32 1.28 180.00000 0 1 5 0.03 0.03 90.00000 6 4 2 0.41 0.39 204.41306 6 2 3 3.15 3.06 57.40863 1 1 5 1.92 1.90 30.53592 7 2 2 5.17 5.12 181.91366 5 4 3 3.27 3.21 350.98148 6 5 1 1.16 1.06 172.14641 4 3 4 1.74 1.55 94.05589 0 5 4 0.05 0.04 90.00000 0 8 0 0.12 0.11 0.00000 0 2 5 2.10 1.94 0.00000 5 1 4 0.61 0.57 297.38185 7 4 0 1.57 1.51 0.00000 8 1 0 0.46 0.44 0.00000 2 1 5 1.12 1.05 189.15029 0 8 1 3.39 3.26 0.00000 6 3 3 0.13 0.12 290.45665 7 4 1 2.01 1.95 194.06806 8 1 1 3.82 3.70 178.56608 7 3 2 3.35 3.32 7.28743 5 2 4 0.69 0.69 26.96047 8 2 0 0.57 0.58 0.00000 2 2 5 0.57 0.55 275.25828 0 3 5 0.03 0.03 270.00000 8 2 1 0.04 0.04 292.19297 3 1 5 1.94 1.88 163.25739 6 5 2 0.26 0.25 169.85553 4 4 4 1.53 1.48 30.55185 0 7 3 1.71 1.67 90.00000 5 5 3 3.67 3.58 48.50242 7 1 3 1.09 1.06 4.24134 6 6 0 1.48 1.43 0.00000 5 3 4 3.03 2.84 351.88576 8 3 0 0.12 0.11 180.00000 3 2 5 0.74 0.70 166.28045 0 8 2 0.12 0.11 0.00000 6 4 3 1.64 1.55 327.79640 7 5 0 0.01 0.01 0.00000 6 6 1 0.55 0.53 185.89189 7 4 2 2.35 2.25 30.53287 8 1 2 0.77 0.74 33.76619 0 6 4 3.58 3.43 0.00000 7 2 3 0.96 0.93 31.28677 8 3 1 0.12 0.12 193.94911 6 1 4 0.16 0.15 330.29204 7 5 1 1.77 1.68 16.58982 0 4 5 2.02 1.92 0.00000 4 1 5 0.52 0.50 317.20526 8 2 2 1.20 1.18 326.56668 3 3 5 3.78 3.54 3.61281 6 2 4 0.77 0.73 97.91051 5 4 4 1.35 1.31 168.78726 7 3 3 0.24 0.23 297.48431 8 4 0 0.08 0.08 360.00000 4 2 5 0.45 0.43 58.04523 6 6 2 4.45 4.42 346.37777 9 1 0 0.51 0.50 0.00000 8 4 1 0.57 0.55 128.66216 8 3 2 0.28 0.27 239.56327 6 5 3 0.44 0.42 222.82323 0 9 1 0.28 0.28 90.00000 7 5 2 0.74 0.73 30.68351 6 3 4 0.47 0.47 287.48613 9 1 1 0.38 0.39 229.11481 7 6 0 0.02 0.02 0.00000 9 2 0 1.51 1.53 0.00000 4 3 5 0.26 0.26 154.32336 0 5 5 0.26 0.26 270.00000 0 8 3 2.02 2.03 0.00000 5 1 5 1.26 1.23 313.29419 7 4 3 3.94 3.87 131.75727 8 1 3 4.10 4.02 155.25442 0 0 6 0.17 0.16 0.00000 7 6 1 0.06 0.06 42.96741 9 2 1 1.21 1.13 345.09349 0 7 4 0.95 0.86 90.00000 0 1 6 0.82 0.71 90.00000 5 5 4 0.43 0.40 97.63801 7 1 4 0.18 0.17 254.30299 8 5 0 0.05 0.05 180.00000 1 1 6 0.32 0.31 49.11850 5 2 5 0.94 0.91 184.13208 8 4 2 0.22 0.22 53.80985 8 2 3 1.29 1.25 265.27374 9 3 0 1.04 1.01 180.00000 0 9 2 0.01 0.01 90.00000 6 4 4 0.46 0.45 222.31039