data_4124694 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.83456(19) _cell_length_b 7.83456(19) _cell_length_c 5.00875(15) _cod_data_source_file Ca2MgSi2O7.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 0.74 0.78 180.00000 0 0 1 0.17 0.18 0.00000 0 1 1 1.03 1.06 90.00000 0 2 0 0.65 0.62 180.00000 1 1 1 2.32 2.40 49.10184 2 1 0 0.89 0.93 180.00000 0 2 1 7.47 7.49 0.00000 2 1 1 37.77 37.13 184.39331 2 2 0 1.51 1.71 0.00000 0 0 2 0.87 0.88 0.00000 3 1 0 7.88 8.34 0.00000 2 2 1 3.56 3.17 80.75877 0 1 2 3.85 3.58 90.00000 0 3 1 4.73 4.45 90.00000 1 1 2 1.66 1.51 102.25753 3 1 1 1.05 1.13 82.62985 3 2 0 0.20 0.19 0.00000 0 2 2 0.78 0.72 180.00000 2 1 2 11.46 10.64 354.66915 3 2 1 1.91 1.95 302.76710 0 4 0 5.02 5.27 180.00000 4 1 0 6.39 6.51 180.00000 2 2 2 3.98 4.15 340.04297 3 3 0 10.28 10.57 180.00000 0 4 1 0.37 0.37 0.00000 0 3 2 0.69 0.59 270.00000 4 1 1 10.97 11.18 15.61588 3 1 2 24.23 23.66 13.88514 4 2 0 7.92 7.20 0.00000 3 3 1 4.43 4.15 343.89378 0 0 3 1.67 1.44 180.00000 4 2 1 1.30 1.19 349.46396 3 2 2 3.78 3.56 321.04006 0 1 3 1.14 1.01 90.00000 1 1 3 2.92 2.67 45.20425 4 3 0 0.00 0.00 180.00000 0 4 2 0.35 0.29 180.00000 5 1 0 0.36 0.32 360.00000 0 2 3 2.75 2.48 0.00000 4 1 2 1.75 1.74 212.58514 2 1 3 8.42 8.25 175.64798 4 3 1 0.04 0.04 312.46533 0 5 1 0.92 0.93 270.00000 3 3 2 2.56 2.41 176.45649 5 1 1 5.36 5.05 5.44391 5 2 0 1.65 1.61 180.00000 4 2 2 2.08 1.98 14.61983 2 2 3 10.31 9.69 272.96219 0 3 3 5.55 5.26 270.00000 5 2 1 18.24 18.97 187.84751 4 4 0 6.18 6.37 0.00000 3 1 3 1.34 1.38 27.72119 5 3 0 2.05 2.23 0.00000 4 4 1 4.44 4.11 325.09446 4 3 2 3.31 3.36 64.64023 0 5 2 0.22 0.22 270.00000 3 2 3 0.80 0.80 10.03281 5 1 2 1.06 1.01 290.26282 0 6 0 8.46 8.48 0.00000 5 3 1 1.50 1.53 207.76939 6 1 0 2.59 2.70 0.00000 0 4 3 0.99 0.93 0.00000 0 6 1 0.18 0.19 180.00000 5 2 2 3.66 4.02 349.11591 4 1 3 12.23 12.00 329.51929 0 0 4 3.77 3.57 0.00000 6 1 1 2.70 2.73 46.53481 6 2 0 0.16 0.16 360.00000 3 3 3 6.46 6.26 16.70353 0 1 4 0.35 0.34 90.00000 5 4 0 0.40 0.37 180.00000 1 1 4 0.15 0.14 29.52499 4 4 2 1.60 1.69 340.26353 4 2 3 1.99 2.02 91.75658 6 2 1 6.00 6.06 10.40929 0 2 4 0.23 0.22 180.00000 5 4 1 7.47 7.34 343.17671 5 3 2 4.36 4.09 332.98644 2 1 4 1.72 1.48 347.03070 6 3 0 1.40 1.15 0.00000 0 6 2 6.67 6.47 0.00000 6 1 2 1.67 1.71 71.93236 4 3 3 4.65 4.49 79.50269 0 5 3 0.00 0.00 270.00000 2 2 4 3.31 3.08 298.57417 6 3 1 0.74 0.70 344.67857 5 1 3 9.20 8.37 308.85621 0 3 4 4.83 4.38 270.00000 3 1 4 4.68 4.23 7.86447 6 2 2 3.44 3.59 134.56267 5 5 0 0.47 0.50 180.00000 7 1 0 1.90 2.01 180.00000 5 4 2 3.08 3.04 205.07511 5 2 3 4.23 4.06 182.03374 0 7 1 0.01 0.01 270.00000 6 4 0 1.00 0.98 180.00000 3 2 4 0.01 0.01 156.48324 5 5 1 0.54 0.54 348.44979 7 1 1 0.01 0.01 75.15833 7 2 0 0.84 0.80 180.00000 4 4 3 0.22 0.22 26.30585 6 4 1 1.19 1.29 14.11308 6 3 2 0.80 0.79 264.54261 0 4 4 0.50 0.49 180.00000 7 2 1 3.42 3.47 336.81612 5 3 3 0.99 0.88 229.81239 4 1 4 7.24 6.29 215.82268 3 3 4 2.12 1.79 158.87090 7 3 0 8.07 8.07 0.00000 0 6 3 0.77 0.76 180.00000 0 7 2 1.12 1.04 90.00000 6 1 3 0.06 0.05 8.43372 4 2 4 2.38 2.20 15.99473 5 5 2 0.95 0.96 41.19647 7 1 2 0.23 0.23 328.90297 7 3 1 1.91 1.84 27.12188 6 5 0 1.63 1.54 180.00000 0 0 5 0.12 0.10 180.00000 6 4 2 0.43 0.42 208.55507 6 2 3 3.75 3.49 54.31651 0 1 5 0.07 0.06 90.00000 7 2 2 5.21 5.22 182.46589 5 4 3 3.39 3.13 348.62304 1 1 5 2.29 2.08 34.74771 6 5 1 1.30 1.22 165.35947 0 8 0 0.09 0.08 0.00000 4 3 4 2.32 1.96 94.58688 0 5 4 0.02 0.02 90.00000 7 4 0 1.92 1.88 0.00000 8 1 0 0.27 0.27 0.00000 5 1 4 1.22 1.19 294.36992 0 2 5 2.18 2.12 0.00000 2 1 5 1.25 1.22 197.87204 0 8 1 4.27 4.08 0.00000 6 3 3 0.19 0.18 277.45889 7 4 1 2.26 2.23 186.35339 8 1 1 4.53 4.47 179.91196 7 3 2 3.74 3.41 6.17468 8 2 0 0.74 0.71 0.00000 5 2 4 0.65 0.61 25.71383 2 2 5 0.45 0.43 273.53707 0 3 5 0.04 0.04 270.00000 8 2 1 0.13 0.12 271.65806 6 5 2 0.62 0.54 169.22411 0 7 3 2.19 2.12 90.00000 4 4 4 1.40 1.33 27.67359 3 1 5 1.94 1.83 158.13923 6 6 0 1.62 1.75 0.00000 5 5 3 3.85 4.17 49.45413 7 1 3 1.13 1.23 1.48418 8 3 0 0.29 0.28 180.00000 5 3 4 3.88 3.69 347.31440 0 8 2 0.17 0.15 0.00000 7 5 0 0.04 0.03 0.00000 6 4 3 1.97 1.74 323.72614 3 2 5 0.82 0.72 172.93839 6 6 1 0.41 0.39 184.30532 7 4 2 2.56 2.57 34.07572 8 1 2 0.71 0.71 39.05007 7 2 3 1.49 1.45 33.15715 0 6 4 3.64 3.43 0.00000 8 3 1 0.21 0.20 202.17931 6 1 4 0.21 0.19 1.34227 7 5 1 2.17 1.83 13.49174 0 4 5 2.46 2.18 0.00000 8 2 2 1.59 1.53 323.95698 4 1 5 0.71 0.66 318.67874 6 2 4 1.04 0.96 91.94271 3 3 5 4.02 3.68 1.48955 8 4 0 0.05 0.05 360.00000 7 3 3 0.39 0.36 303.71093 5 4 4 1.36 1.29 174.51555 4 2 5 0.49 0.47 56.03212 6 6 2 4.87 4.81 346.35097 9 1 0 0.63 0.62 0.00000 8 4 1 0.63 0.59 136.69647 8 3 2 0.32 0.30 248.05507 6 5 3 0.48 0.47 231.61472 0 9 1 0.13 0.14 90.00000 7 5 2 0.67 0.70 26.13527 6 3 4 0.82 0.83 289.50853 9 1 1 0.33 0.34 237.71385 7 6 0 0.02 0.02 0.00000 9 2 0 1.75 1.88 0.00000 0 8 3 2.30 2.25 0.00000 4 3 5 0.27 0.27 148.69675 0 5 5 0.41 0.42 270.00000 7 4 3 4.28 4.51 131.76103 8 1 3 3.65 3.84 149.90196 5 1 5 1.45 1.43 316.73596 7 6 1 0.09 0.09 37.05987 9 2 1 1.31 1.23 344.34152 0 0 6 0.07 0.07 0.00000 0 7 4 1.09 1.02 90.00000 8 5 0 0.01 0.01 180.00000 0 1 6 0.70 0.64 90.00000 5 5 4 0.73 0.67 104.58211 7 1 4 0.16 0.15 254.10449 8 4 2 0.23 0.22 45.77835 9 3 0 1.02 0.98 180.00000 8 2 3 1.42 1.37 262.88931 1 1 6 0.32 0.30 49.06202 5 2 5 0.78 0.73 184.25590 0 9 2 0.00 0.00 90.00000 6 4 4 0.57 0.53 231.11478 8 5 1 4.05 4.01 20.57195