data_4124696 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.73707(90) _cell_length_b 7.73707(90) _cell_length_c 5.02948(65) _cod_data_source_file Ca4MgAl2Si3O14.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 0.54 180.00000 0 0 1 0.16 0.16 0.00000 0 1 1 0.44 0.48 90.00000 0 2 0 0.34 0.32 180.00000 1 1 1 2.21 2.23 43.00716 2 1 0 0.65 0.56 180.00000 0 2 1 5.45 5.46 0.00000 2 1 1 29.45 29.08 182.19142 2 2 0 1.61 1.45 0.00000 0 0 2 0.86 0.93 0.00000 3 1 0 7.30 6.64 0.00000 2 2 1 3.44 3.39 76.55765 0 1 2 3.15 3.04 90.00000 0 3 1 4.49 4.10 90.00000 1 1 2 1.38 1.23 112.37956 3 1 1 0.91 0.96 93.24233 3 2 0 0.04 0.04 0.00000 0 2 2 0.42 0.39 180.00000 2 1 2 7.97 7.30 353.56564 3 2 1 1.86 1.75 312.86983 0 4 0 5.84 5.65 180.00000 4 1 0 4.23 4.09 180.00000 2 2 2 2.37 2.29 347.28446 3 3 0 8.05 7.70 180.00000 0 4 1 0.59 0.55 0.00000 0 3 2 0.54 0.53 270.00000 4 1 1 7.46 7.41 17.49781 3 1 2 22.28 21.09 13.19451 4 2 0 6.20 5.92 0.00000 3 3 1 3.87 3.34 350.84018 0 0 3 0.90 0.75 180.00000 0 1 3 0.54 0.53 90.00000 4 2 1 0.89 0.86 344.32946 3 2 2 2.86 2.71 315.11048 1 1 3 1.79 1.79 51.65447 4 3 0 0.08 0.07 180.00000 0 2 3 1.49 1.43 0.00000 0 4 2 0.43 0.42 180.00000 5 1 0 0.20 0.20 360.00000 2 1 3 9.46 9.49 176.55318 4 1 2 1.08 1.15 217.62914 4 3 1 0.25 0.24 304.12221 0 5 1 0.76 0.72 270.00000 3 3 2 2.64 2.44 175.30329 5 1 1 3.41 3.30 1.37013 5 2 0 1.09 1.09 180.00000 2 2 3 8.66 7.71 274.90560 4 2 2 2.01 1.83 8.01422 0 3 3 3.13 2.91 270.00000 3 1 3 2.07 2.00 16.94586 5 2 1 17.24 16.91 188.67870 4 4 0 6.69 6.10 0.00000 5 3 0 1.37 1.33 0.00000 3 2 3 1.73 1.68 9.73512 4 4 1 2.64 2.61 325.74846 4 3 2 2.41 2.44 67.21771 0 5 2 0.17 0.17 270.00000 5 1 2 1.11 1.02 311.97193 0 6 0 7.33 7.11 0.00000 5 3 1 0.78 0.69 221.58577 6 1 0 1.50 1.50 0.00000 0 4 3 0.60 0.61 0.00000 0 0 4 3.12 3.32 0.00000 4 1 3 9.71 9.04 334.55841 0 6 1 0.14 0.13 180.00000 5 2 2 3.62 3.54 348.33630 0 1 4 0.23 0.23 90.00000 3 3 3 3.63 3.30 15.21529 6 1 1 3.29 3.02 37.95543 1 1 4 0.04 0.04 312.76444 6 2 0 0.18 0.17 360.00000 5 4 0 0.45 0.43 180.00000 4 2 3 1.85 1.77 88.96867 4 4 2 1.80 1.77 344.52783 0 2 4 0.16 0.16 180.00000 6 2 1 4.36 4.28 2.72201 2 1 4 0.66 0.57 340.25396 5 4 1 6.18 5.80 339.00938 5 3 2 2.26 2.13 326.53866 6 3 0 0.70 0.63 0.00000 0 6 2 5.23 4.94 0.00000 2 2 4 2.15 1.96 302.28016 4 3 3 3.23 3.07 67.28191 0 5 3 0.00 0.00 270.00000 6 1 2 1.59 1.55 84.01514 0 3 4 3.58 3.49 270.00000 5 1 3 6.86 6.37 311.76162 6 3 1 0.53 0.49 351.54072 3 1 4 5.01 4.68 1.41412 6 2 2 2.09 2.02 135.77438 5 5 0 0.23 0.22 180.00000 7 1 0 1.70 1.62 180.00000 5 2 3 5.63 5.39 180.35054 5 4 2 2.09 2.03 209.09200 3 2 4 0.01 0.01 82.06039 0 7 1 0.09 0.08 270.00000 6 4 0 1.07 1.04 180.00000 5 5 1 0.25 0.25 336.02790 7 1 1 0.08 0.08 0.78301 7 2 0 0.31 0.30 180.00000 4 4 3 0.21 0.20 7.28524 0 4 4 1.23 1.17 180.00000 6 4 1 1.52 1.50 12.49125 6 3 2 0.85 0.84 279.76314 4 1 4 3.89 3.59 220.52645 5 3 3 0.48 0.47 232.12156 7 2 1 2.41 2.34 338.34629 3 3 4 1.79 1.74 165.36315 0 6 3 0.39 0.37 180.00000 4 2 4 2.00 1.91 6.05399 7 3 0 7.81 7.45 0.00000 6 1 3 0.58 0.54 349.83369 0 7 2 0.85 0.74 90.00000 0 0 5 0.02 0.01 180.00000 5 5 2 0.84 0.78 29.57180 7 1 2 0.09 0.09 262.24232 0 1 5 0.04 0.03 90.00000 7 3 1 0.90 0.86 36.38545 6 5 0 1.03 1.01 180.00000 1 1 5 1.90 1.87 40.55329 6 2 3 2.54 2.51 60.61805 6 4 2 0.55 0.55 196.22886 5 4 3 3.34 3.27 353.87075 7 2 2 4.41 4.31 180.77318 4 3 4 1.67 1.59 96.97522 0 5 4 0.05 0.04 90.00000 0 2 5 1.49 1.44 0.00000 6 5 1 1.61 1.56 175.67418 5 1 4 0.50 0.48 317.57417 0 8 0 0.27 0.26 0.00000 2 1 5 1.51 1.43 191.24350 7 4 0 0.95 0.90 0.00000 8 1 0 0.44 0.42 0.00000 6 3 3 0.11 0.10 330.01663 0 8 1 2.73 2.43 0.00000 5 2 4 0.32 0.28 47.60748 2 2 5 0.84 0.78 279.40900 7 4 1 1.41 1.35 201.67051 8 1 1 3.95 3.77 179.89891 7 3 2 4.44 4.29 5.72086 8 2 0 0.38 0.34 0.00000 0 3 5 0.04 0.04 270.00000 3 1 5 1.41 1.33 152.46021 4 4 4 2.03 1.99 24.06330 0 7 3 1.35 1.33 90.00000 8 2 1 0.08 0.08 325.23978 6 5 2 0.15 0.15 165.50169 5 5 3 3.02 3.00 52.64645 7 1 3 0.76 0.75 11.70838 5 3 4 1.96 1.93 352.08290 6 6 0 1.27 1.24 0.00000 3 2 5 0.30 0.29 159.62731 8 3 0 0.06 0.06 180.00000 6 4 3 1.37 1.26 322.63517 0 8 2 0.35 0.32 0.00000 0 6 4 3.62 3.30 0.00000 7 5 0 0.01 0.01 0.00000 7 2 3 0.59 0.57 33.63319 6 6 1 0.35 0.33 186.01424 7 4 2 1.62 1.58 33.23050 8 1 2 0.51 0.50 37.54841 6 1 4 0.17 0.17 344.86243 0 4 5 1.29 1.23 0.00000 8 3 1 0.20 0.19 176.20209 4 1 5 0.51 0.49 309.26143 7 5 1 1.54 1.50 16.01821 3 3 5 2.65 2.51 4.66681 8 2 2 0.77 0.73 324.70933 6 2 4 0.62 0.60 92.09312 5 4 4 0.91 0.89 163.36917 4 2 5 0.62 0.61 61.01179 7 3 3 0.30 0.30 314.10684 8 4 0 0.04 0.04 360.00000 6 6 2 3.93 3.96 347.36732 9 1 0 0.49 0.48 0.00000 6 5 3 0.82 0.78 204.26775 8 4 1 0.52 0.50 122.47837 8 3 2 0.19 0.18 232.94437 6 3 4 0.65 0.62 293.12722 0 9 1 0.35 0.33 90.00000 7 5 2 0.74 0.71 28.17471 4 3 5 0.16 0.15 145.16216 0 5 5 0.38 0.36 270.00000 9 1 1 0.34 0.32 233.61320 7 6 0 0.04 0.03 0.00000 9 2 0 1.19 1.12 0.00000 5 1 5 1.64 1.55 304.18939 0 0 6 0.20 0.19 0.00000 0 8 3 1.63 1.55 0.00000 0 1 6 1.11 1.04 90.00000 7 4 3 2.82 2.65 127.13667 8 1 3 4.54 4.27 157.88723 0 7 4 0.96 0.86 90.00000 1 1 6 0.36 0.31 69.74589 7 6 1 0.03 0.03 93.60912 9 2 1 2.00 1.72 350.39337 5 5 4 0.30 0.25 92.43516 7 1 4 0.32 0.26 226.43335 5 2 5 1.69 1.35 183.21109 8 5 0 0.07 0.06 180.00000 0 2 6 0.03 0.03 0.00000 8 2 3 1.52 1.27 270.81214