# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Na3P in P6(3)/mmc at 165K' _shelx_refln_list_code 4 _shelx_F_calc_maximum 64.63 _exptl_crystal_F_000 96.00 _reflns_d_resolution_high 0.6673 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' '-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 4.9512 _cell_length_b 4.9512 _cell_length_c 8.7874 _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 0 140.96 159.89 1.78 o -1 2 0 4176.73 4245.71 61.30 o 0 2 0 51.16 53.51 1.26 o -1 3 0 25.13 23.95 1.12 o 0 3 0 1694.41 1628.37 14.58 o -2 4 0 1176.16 1148.70 11.10 o -1 4 0 9.16 11.39 1.37 o 0 4 0 6.21 6.98 1.72 o -2 5 0 4.42 2.48 1.58 o -1 5 0 474.53 446.14 4.81 o 0 5 0 2.47 6.76 2.64 o -3 6 0 288.37 286.45 6.66 o -2 6 0 1.91 -0.03 2.05 o -1 6 0 1.51 -2.37 2.37 o 0 6 0 151.97 136.62 5.32 o -3 7 0 0.98 4.21 3.18 o -2 7 0 125.46 130.62 4.97 o 0 1 1 39.38 50.01 0.70 o 0 2 1 29.64 29.29 0.87 o -1 3 1 36.87 33.30 0.68 o 0 3 1 0.00 -0.64 0.83 o -1 4 1 49.44 47.31 1.05 o 0 4 1 51.15 46.54 1.62 o -2 5 1 50.43 48.71 1.38 o -1 5 1 0.00 -0.14 1.02 o 0 5 1 44.88 47.90 2.13 o -2 6 1 41.21 42.54 1.90 o -1 6 1 37.43 36.48 2.06 o 0 6 1 0.00 -1.93 3.27 o -3 7 1 30.23 35.55 2.51 o -2 7 1 0.00 2.07 4.86 o 0 0 2 526.91 611.55 9.18 o 0 1 2 189.05 192.61 1.54 o -1 2 2 348.63 332.64 2.45 o 0 2 2 112.03 120.66 1.49 o -1 3 2 60.44 62.31 0.80 o 0 3 2 270.92 261.74 2.73 o -2 4 2 244.71 223.98 2.80 o -1 4 2 15.93 21.60 0.86 o 0 4 2 7.89 6.37 1.32 o -2 5 2 3.77 6.12 1.07 o -1 5 2 171.33 164.63 2.21 o 0 5 2 0.70 2.82 1.95 o -3 6 2 131.64 137.63 3.71 o -2 6 2 0.24 -0.13 1.74 o -1 6 2 0.06 -0.13 1.85 o 0 6 2 87.90 90.12 4.06 o -3 7 2 0.01 2.91 2.60 o -2 7 2 76.89 86.45 6.33 o 0 1 3 1894.02 1915.19 12.25 o 0 2 3 1125.19 1120.92 7.51 o -1 3 3 727.72 723.39 3.90 o 0 3 3 0.00 0.66 0.93 o -1 4 3 352.56 327.58 2.56 o 0 4 3 258.12 263.95 3.64 o -2 5 3 193.82 186.93 2.41 o -1 5 3 0.00 -1.30 1.30 o 0 5 3 116.10 106.12 3.44 o -2 6 3 92.10 85.33 2.47 o -1 6 3 74.05 82.20 2.45 o 0 6 3 0.00 -1.16 4.27 o -3 7 3 49.51 53.18 5.79 o -2 7 3 0.00 0.73 10.14 o 0 0 4 286.33 290.44 5.45 o 0 1 4 60.58 65.72 1.10 o -1 2 4 247.92 249.17 2.26 o 0 2 4 30.19 35.70 0.94 o -1 3 4 13.77 14.97 0.74 o 0 3 4 207.61 203.28 2.67 o -2 4 4 187.74 175.28 2.80 o -1 4 4 2.09 3.42 0.99 o 0 4 4 0.58 1.61 1.47 o -2 5 4 0.08 1.96 1.32 o -1 5 4 131.41 130.72 2.34 o 0 5 4 0.10 5.29 2.44 o -3 6 4 101.30 104.46 3.95 o -2 6 4 0.23 1.09 2.08 o -1 6 4 0.36 -0.84 2.16 o 0 6 4 68.12 84.35 12.29 o -3 7 4 0.51 -1.80 11.75 o 0 1 5 4.16 3.62 0.75 o 0 2 5 13.39 13.35 1.21 o -1 3 5 22.54 23.83 0.94 o 0 3 5 0.00 0.99 1.30 o -1 4 5 33.04 36.89 1.38 o 0 4 5 34.55 33.35 1.98 o -2 5 5 34.38 37.55 1.67 o -1 5 5 0.00 1.48 1.69 o 0 5 5 31.16 35.40 3.14 o -2 6 5 28.88 36.59 2.83 o -1 6 5 26.47 35.59 2.65 o 0 0 6 1846.41 1762.32 26.54 o 0 1 6 136.52 128.65 1.87 o -1 2 6 1230.75 1201.10 9.31 o 0 2 6 88.33 94.43 1.79 o -1 3 6 59.72 58.18 1.27 o 0 3 6 611.13 602.11 5.92 o -2 4 6 449.50 434.80 5.34 o -1 4 6 30.17 35.95 1.55 o 0 4 6 22.31 17.16 2.07 o -2 5 6 16.86 19.59 1.74 o -1 5 6 202.79 207.62 3.33 o 0 5 6 10.15 13.80 3.46 o -3 6 6 129.17 125.05 5.60 o -2 6 6 8.05 8.26 2.83 o -1 6 6 6.47 0.01 5.71 o 0 1 7 29.75 35.25 1.46 o 0 2 7 35.21 36.31 1.72 o -1 3 7 37.81 37.34 1.35 o 0 3 7 0.00 -1.11 1.55 o -1 4 7 37.16 36.88 1.74 o 0 4 7 35.18 34.74 2.86 o -2 5 7 32.69 33.89 2.09 o -1 5 7 0.00 -0.77 2.03 o 0 5 7 27.27 30.05 5.12 o -2 6 7 24.63 33.33 4.81 o 0 0 8 24.85 19.99 3.96 o 0 1 8 0.78 0.22 1.72 o -1 2 8 35.06 32.47 1.88 o 0 2 8 0.00 -0.74 1.75 o -1 3 8 0.32 0.37 1.39 o 0 3 8 44.78 42.08 2.26 o -2 4 8 45.52 43.96 2.71 o -1 4 8 1.51 0.33 1.76 o 0 4 8 1.96 2.80 2.84 o -2 5 8 2.24 0.08 2.23 o -1 5 8 39.85 45.38 2.63 o 0 5 8 2.44 9.57 10.40 o 0 1 9 360.74 349.44 5.50 o 0 2 9 259.68 251.11 4.83 o -1 3 9 191.28 194.43 3.03 o 0 3 9 0.00 -0.22 2.76 o -1 4 9 110.07 116.69 3.61 o 0 4 9 85.63 91.53 4.74 o -2 5 9 67.59 75.78 3.16 o -1 5 9 0.00 7.16 4.34 o 0 0 10 44.12 40.38 6.26 o 0 1 10 4.18 4.46 2.38 o -1 2 10 43.82 33.11 3.65 o 0 2 10 4.64 6.52 2.70 o -1 3 10 4.83 4.98 2.72 o 0 3 10 39.74 44.63 4.51 o -2 4 10 36.87 33.76 3.91 o -1 4 10 4.66 7.73 2.74 o 0 4 10 4.43 8.99 16.25 o 0 1 11 5.75 6.65 2.63 o 0 2 11 7.91 4.71 3.16 o -1 3 11 9.42 17.03 2.87 o 0 3 11 0.00 11.16 5.50 o 0 0 12 201.84 177.88 12.71 o 0 1 12 40.61 49.31 4.11 o -1 2 12 152.23 150.95 6.11 o 0 2 12 30.62 44.65 5.84 o -1 3 12 23.46 43.20 11.54 o 0 1 13 13.64 2.74 9.70 o