# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Mn(1-x)FexS, x=0.05, P 63 m c (186)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 51.57 _exptl_crystal_F_000 82.10 _reflns_d_resolution_high 0.8468 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z+1/2' 'x-y, -y, z+1/2' '-x, -x+y, z+1/2' _cell_length_a 3.9817 _cell_length_b 3.9817 _cell_length_c 6.4447 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 0 1 -7 83.17 80.81 1.15 o 0 0 -6 445.75 441.92 4.76 o 0 1 -6 99.13 97.89 1.18 o -1 2 -6 318.02 315.21 1.84 o 0 2 -6 71.60 69.20 1.21 o 0 1 -5 761.90 778.70 3.64 o 0 2 -5 528.55 537.86 4.91 o -1 3 -5 381.64 383.19 3.92 o 0 3 -5 0.00 0.32 0.98 o 0 0 -4 155.55 158.78 2.40 o 0 1 -4 31.32 32.08 0.76 o -1 2 -4 81.21 79.80 0.93 o 0 2 -4 16.45 16.34 0.45 o -1 3 -4 9.14 8.85 0.38 o 0 3 -4 25.81 25.62 0.56 o -2 4 -4 16.45 16.80 0.54 o 0 1 -3 1520.52 1506.25 12.36 o 0 2 -3 932.03 923.23 12.14 o -1 3 -3 630.49 625.11 6.45 o 0 3 -3 0.00 -0.04 0.82 o -1 4 -3 330.23 322.95 5.26 o 0 0 -2 2270.73 2246.94 8.86 o 0 1 -2 433.32 435.94 2.51 o -1 2 -2 1147.38 1123.12 10.23 o 0 2 -2 241.05 240.64 3.73 o -1 3 -2 153.97 154.37 1.45 o 0 3 -2 475.81 472.20 15.66 o -2 4 -2 336.07 333.08 3.28 o -1 4 -2 75.43 75.39 0.91 o 0 1 -1 622.08 608.38 4.55 o 0 2 -1 334.49 339.39 9.96 o -1 3 -1 202.56 206.85 2.00 o 0 3 -1 0.00 0.69 0.94 o -1 4 -1 92.55 96.75 1.81 o 0 4 -1 67.33 67.98 1.70 o 0 1 0 1113.71 1074.54 9.60 o -1 2 0 2659.05 2580.45 26.96 o 0 2 0 547.73 555.42 5.72 o -1 3 0 342.17 355.77 2.89 o 0 3 0 1054.41 1051.44 17.07 o -2 4 0 744.82 764.00 8.27 o -1 4 0 167.21 167.95 2.30 o 0 4 0 123.34 119.29 4.30 o 0 1 1 571.55 559.10 8.45 o 0 2 1 302.47 313.02 7.86 o -1 3 1 177.72 185.56 2.97 o 0 3 1 0.00 1.52 1.06 o -1 4 1 76.05 82.05 1.15 o 0 4 1 53.85 54.27 0.98 o 0 0 2 2370.56 2368.14 9.29 o 0 1 2 453.67 457.54 9.47 o -1 2 2 1209.51 1172.35 26.00 o 0 2 2 255.14 256.03 3.73 o -1 3 2 165.13 166.87 2.67 o 0 3 2 514.73 523.17 11.35 o -2 4 2 367.91 355.78 8.62 o -1 4 2 82.87 83.26 1.07 o 0 1 3 1483.82 1460.81 27.24 o 0 2 3 904.30 876.80 24.28 o -1 3 3 608.08 591.81 8.06 o 0 3 3 0.00 0.76 0.80 o -1 4 3 315.25 290.90 5.30 o 0 0 4 159.46 166.09 2.44 o 0 1 4 32.21 33.16 0.56 o -1 2 4 84.27 83.24 2.14 o 0 2 4 17.16 16.56 0.38 o -1 3 4 9.72 9.70 0.41 o 0 3 4 27.85 27.94 0.89 o -2 4 4 18.11 16.83 0.65 o 0 1 5 783.12 817.02 10.34 o 0 2 5 545.85 541.94 14.87 o -1 3 5 395.78 382.20 8.21 o 0 3 5 0.00 -0.31 0.89 o 0 0 6 408.51 431.47 4.94 o 0 1 6 90.43 90.99 1.11 o -1 2 6 287.55 283.18 4.96 o 0 2 6 64.48 64.02 1.07 o 0 1 7 99.03 103.09 1.64 o