#------------------------------------------------------------------------------ #$Date: 2025-02-09 19:10:20 +0100 (Sun, 09 Feb 2025) $ #$Revision: 297651 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023387.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2023387 loop_ _publ_author_name 'Nuss, J\"urgen' 'M\"uhle, Claus' 'Hayama, Kyouhei' 'Abdolazimi, Vahideh' 'Takagi, Hidenori' _publ_section_title ; Tilting structures ininverseperovskites,M3TtO (M= Ca, Sr, Ba, Eu;Tt= Si, Ge, Sn, Pb) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials' _journal_page_first 300 _journal_page_last 312 _journal_paper_doi 10.1107/S2052520615006150 _journal_volume 71 _journal_year 2015 _chemical_formula_moiety 'Ca3 Pb O' _chemical_formula_sum 'Ca3 O Pb' _chemical_formula_weight 343.43 _space_group_crystal_system cubic _space_group_IT_number 221 _space_group_name_Hall '-P 4 2 3' _space_group_name_H-M_alt 'P m -3 m' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'P m -3 m' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 4.8402(7) _cell_length_b 4.8402(7) _cell_length_c 4.8402(7) _cell_measurement_reflns_used 2179 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 36.94 _cell_measurement_theta_min 4.21 _cell_volume 113.39(3) _computing_cell_refinement 'Bruker Suite (Bruker AXS, 2013)' _computing_data_collection 'Bruker Suite (Bruker AXS, 2013)' _computing_data_reduction 'Bruker Suite (Bruker AXS, 2013)' _computing_structure_refinement 'SHELXL (Sheldrick, 2008)' _computing_structure_solution 'SHELXL (Sheldrick, 2008)' _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.972 _diffrn_measured_fraction_theta_max 1.00 _diffrn_measurement_device_type 'SMART APEX II, Bruker AXS' _diffrn_measurement_method \wscan _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0360 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 2184 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 36.939 _diffrn_reflns_theta_min 4.210 _exptl_absorpt_coefficient_mu 40.392 _exptl_absorpt_correction_T_max 0.167 _exptl_absorpt_correction_T_min 0.068 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of G\"ottingen. Germany. ; _exptl_crystal_colour 'dark grey metallic' _exptl_crystal_density_diffrn 5.029 _exptl_crystal_description block _exptl_crystal_F_000 150 _exptl_crystal_size_max 0.140 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.050 _refine_diff_density_max 1.232 _refine_diff_density_min -1.067 _refine_ls_extinction_coef 0.096(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.211 _refine_ls_matrix_type full _refine_ls_number_parameters 6 _refine_ls_number_reflns 86 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.211 _refine_ls_R_factor_all 0.0118 _refine_ls_R_factor_gt 0.0118 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+0.2596P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0302 _refine_ls_wR_factor_ref 0.0302 _reflns_number_gt 86 _reflns_number_total 86 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file dk5032sup1.cif _cod_data_source_block Ca3PbO_295K _cod_depositor_comments 'Adding Fobs data.' _cod_original_cell_volume 113.39(5) _cod_database_code 2023387 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.070 _shelx_estimated_absorpt_t_max 0.237 _shelx_hkl_file ; -1 0 0 2436.73 116.22 2 0 -1 0 2407.79 118.66 1 0 -1 0 2676.71 102.87 3 0 0 -1 2784.87 116.55 1 0 0 1 2715.54 117.21 2 0 0 1 2549.24 102.51 3 1 0 0 2601.45 115.56 1 1 0 0 2646.53 103.58 3 -1 -1 0 3806.13 144.98 3 -1 0 1 3674.26 164.82 2 -1 0 1 3716.61 144.60 3 -1 1 0 3659.40 165.11 2 0 -1 -1 3596.46 164.34 1 0 -1 1 3483.56 145.07 3 0 1 -1 4130.02 164.48 1 0 1 -1 3925.81 166.08 2 0 1 1 3598.80 164.55 2 0 1 1 3521.78 144.51 3 1 -1 0 3674.39 163.28 1 1 -1 0 3918.75 145.01 3 1 0 -1 3353.89 164.42 1 1 0 1 3724.03 163.67 1 1 0 1 3953.85 164.00 2 1 0 1 3465.80 144.92 3 1 1 0 3770.51 163.21 1 1 1 0 3439.17 163.90 2 -1 -1 1 8088.44 326.14 3 -1 1 -1 8951.55 367.29 2 -1 1 1 8191.20 365.00 2 -1 1 1 8430.47 321.96 3 1 -1 -1 8120.50 362.23 1 1 -1 1 8520.78 366.17 1 1 -1 1 7221.13 322.78 3 1 1 -1 8307.93 363.49 1 1 1 -1 8180.46 365.54 2 1 1 1 8173.50 363.87 1 1 1 1 8226.37 367.77 2 1 1 1 8115.48 323.54 3 -2 0 0 8015.20 410.26 2 0 -2 0 9394.19 362.63 3 0 0 -2 9999.99 410.55 1 0 0 2 9853.20 412.36 2 0 0 2 8677.26 361.87 3 0 2 0 8936.41 413.58 1 2 0 0 9295.57 408.69 1 2 0 0 9941.31 363.87 3 -2 0 -1 2241.67 99.75 2 -2 0 1 2252.18 100.90 2 -1 -2 0 2199.61 88.59 3 -1 2 0 2067.08 100.34 2 0 -1 -2 2220.00 101.02 1 0 -1 2 2102.95 88.39 3 0 1 -2 2351.50 101.35 1 0 1 -2 2241.87 98.03 2 0 1 2 2111.31 99.60 2 0 1 2 2158.39 87.74 3 1 -2 0 2348.37 98.36 1 1 -2 0 2218.46 88.63 3 1 2 0 2343.69 97.89 1 1 2 0 2149.66 99.84 2 2 0 -1 2053.50 99.92 1 2 0 1 2239.59 99.62 1 2 0 1 2260.00 87.52 3 -2 -1 0 2265.99 87.37 3 -2 1 0 2279.01 101.85 2 -1 0 -2 2232.46 100.03 1 -1 0 -2 2487.75 99.01 2 -1 0 2 2222.87 100.20 2 -1 0 2 2302.68 87.68 3 0 -2 -1 1869.69 97.79 1 0 -2 -1 2140.73 88.06 3 0 2 -1 2299.89 99.38 1 0 2 -1 2202.73 99.57 2 0 2 1 2018.87 100.20 2 1 0 -2 2032.32 102.08 1 1 0 2 2232.59 88.68 3 2 -1 0 2245.52 99.43 1 2 -1 0 2120.04 87.00 3 2 1 0 2181.31 99.12 1 2 1 0 2197.90 99.60 2 -2 -1 1 2908.10 119.09 3 -2 1 -1 3310.78 137.16 2 -2 1 1 2973.79 138.56 2 -1 -2 -1 3375.25 134.44 1 -1 -2 1 2973.79 120.62 3 -1 -1 -2 3270.23 136.05 1 -1 -1 2 2932.70 119.91 3 -1 1 -2 3026.85 136.33 1 -1 1 -2 2979.11 134.46 2 -1 1 2 2969.22 137.31 2 -1 1 2 2991.67 119.24 3 -1 2 -1 3089.70 136.17 2 -1 2 1 2976.51 137.65 2 1 -2 -1 2903.34 134.45 1 1 -2 -1 3102.41 120.27 3 1 -2 1 3035.31 134.83 1 1 -2 1 3052.93 120.90 3 1 -1 -2 2792.33 137.15 1 1 1 -2 2825.12 138.88 1 1 1 -2 3156.33 135.17 2 1 1 2 3115.74 135.18 2 1 1 2 2891.72 120.02 3 1 2 -1 2953.14 135.86 1 1 2 -1 3037.77 135.75 2 1 2 1 3009.84 136.56 2 1 2 1 3014.26 119.95 3 2 -1 -1 2886.87 135.67 1 2 -1 -1 3219.01 119.18 3 2 -1 1 3005.44 135.70 1 2 -1 1 2950.87 120.17 3 2 1 -1 2975.75 136.24 1 2 1 -1 3002.02 135.91 2 2 1 1 2965.49 135.34 1 2 1 1 3099.51 135.71 2 2 1 1 3078.27 119.40 3 -2 -2 0 8418.27 310.63 3 -2 0 -2 8063.00 350.95 2 -2 0 2 7564.48 352.74 2 -2 0 2 7535.71 309.72 3 -2 2 0 8296.93 353.87 2 0 -2 -2 7872.84 351.27 1 0 -2 2 7871.38 311.11 3 0 2 -2 8620.40 352.28 1 0 2 -2 7627.94 351.84 2 0 2 2 7533.76 352.27 2 0 2 2 7817.47 309.97 3 2 -2 0 8570.73 350.03 1 2 -2 0 8195.08 310.42 3 2 0 -2 7383.10 352.54 1 2 0 2 8125.14 350.87 1 2 0 2 7491.18 310.57 3 2 2 0 7840.36 349.19 1 2 2 0 7671.42 351.56 2 -2 -2 1 1878.35 76.77 3 -2 -1 2 1836.28 75.71 3 -2 1 -2 2041.08 85.98 2 -2 1 2 1980.92 89.72 2 -2 1 2 1935.24 75.07 3 -2 2 -1 1919.82 87.29 2 -2 2 1 1963.86 89.90 2 -1 -2 -2 2137.60 86.71 1 -1 -2 2 1886.93 77.13 3 -1 2 -2 1933.23 87.27 1 -1 2 -2 1794.51 85.55 2 -1 2 2 1836.58 88.60 2 -1 2 2 1938.71 76.19 3 1 -2 -2 1678.49 86.40 1 1 -2 2 1841.41 77.85 3 1 2 -2 1810.72 89.53 1 1 2 -2 1970.84 85.94 2 1 2 2 1905.35 87.37 2 1 2 2 1850.02 76.59 3 2 -2 -1 1889.89 86.16 1 2 -2 -1 1917.61 76.59 3 2 -2 1 1956.11 86.35 1 2 -2 1 1754.07 76.98 3 2 -1 -2 1720.42 87.89 1 2 -1 2 1799.71 86.84 1 2 -1 2 1900.52 77.74 3 2 1 -2 1675.63 88.94 1 2 1 -2 2050.66 86.83 2 2 1 2 1967.00 86.85 1 2 1 2 1978.45 85.93 2 2 1 2 1913.61 76.69 3 2 2 -1 1875.43 86.54 1 2 2 -1 1871.13 86.63 2 2 2 1 1945.91 85.52 1 2 2 1 1916.93 87.02 2 2 2 1 1921.38 76.44 3 -2 -2 -2 7013.69 297.66 1 -2 -2 2 6492.85 263.99 3 -2 2 -2 6899.39 298.67 2 -2 2 2 6852.23 303.00 2 2 -2 -2 6633.90 298.73 1 2 -2 -2 7096.60 263.83 3 2 -2 2 6844.17 298.63 1 2 -2 2 6298.66 265.33 3 2 2 -2 6368.96 300.49 1 2 2 -2 6760.83 299.03 2 2 2 2 6724.86 299.33 2 2 2 2 6628.66 264.16 3 -3 0 0 1957.21 93.00 2 0 -3 0 2014.43 82.33 3 0 0 -3 2034.02 94.47 1 0 0 3 2011.56 90.07 2 0 0 3 2041.30 81.54 3 0 3 0 1834.95 92.55 2 3 0 0 1949.29 92.11 1 3 0 0 2177.01 78.93 3 -3 0 -1 2489.29 111.35 2 -3 0 1 2292.84 111.84 2 -1 -3 0 2424.28 98.46 3 -1 3 0 2285.32 111.36 2 0 -1 -3 2427.47 112.74 1 0 -1 3 2563.57 108.55 2 0 -1 3 2367.11 98.20 3 0 1 3 2283.15 109.86 2 0 1 3 2460.40 97.58 3 1 -3 0 2517.63 108.16 1 1 -3 0 2401.78 98.66 3 1 3 0 2396.42 111.36 2 3 0 -1 2371.35 111.21 1 3 0 1 2419.60 110.66 1 3 0 1 2410.01 96.16 3 3 -1 0 2429.95 110.71 1 3 -1 0 2586.60 95.59 3 3 1 0 2382.46 110.43 1 3 1 0 2497.78 110.91 2 0 3 1 2197.39 111.44 2 1 0 -3 2172.17 113.45 1 1 0 3 2434.65 98.44 3 0 -3 1 2437.75 99.07 3 0 3 -1 2541.60 109.55 1 0 3 -1 2397.35 110.77 2 0 -3 -1 2325.35 98.18 3 -1 0 3 2545.79 97.34 3 -1 0 -3 2468.92 111.74 1 -1 0 3 2564.36 110.94 2 -3 -1 0 2517.39 96.32 3 -3 1 0 2535.39 113.30 2 -1 3 1 5914.71 278.68 2 1 -3 -1 6633.05 273.98 1 -1 1 3 6004.98 243.54 3 -1 3 -1 5828.90 276.78 2 3 1 1 5973.55 276.72 2 3 1 1 6318.71 243.18 3 3 1 1 6353.23 276.15 1 3 1 -1 6103.28 277.18 2 3 -1 1 6328.97 276.46 1 3 -1 1 6188.74 243.88 3 3 1 -1 6206.20 277.03 1 1 3 -1 6137.30 277.01 2 1 3 1 5982.01 278.16 2 3 -1 -1 6066.23 276.52 1 1 1 -3 5735.05 279.95 1 1 1 3 6548.21 275.34 2 1 1 3 6047.53 244.77 3 1 3 -1 6322.17 274.61 1 -3 -1 1 6050.97 242.52 3 -3 1 -1 6332.36 278.71 2 -3 1 1 6115.73 279.91 2 -1 -3 -1 6227.14 245.05 3 -1 -3 1 6152.57 245.55 3 -1 -1 -3 6614.15 277.34 1 -1 -1 3 6256.68 276.14 2 -1 -1 3 6138.81 244.39 3 -1 1 -3 6567.33 278.09 1 -1 1 3 6452.24 278.04 2 1 -1 3 5871.99 245.34 3 1 -1 -3 6120.53 278.64 1 1 -3 1 6257.24 245.96 3 1 -3 1 6328.10 274.52 1 1 -3 -1 6574.91 245.39 3 3 0 2 1637.81 68.04 3 3 0 2 1623.72 77.77 1 3 0 -2 1543.07 79.25 1 2 3 0 1650.70 77.73 2 -3 0 -2 1758.84 77.35 2 -3 0 2 1670.94 79.17 2 -3 0 2 1625.07 65.28 3 -2 -3 0 1654.21 68.80 3 -2 3 0 1601.18 78.88 2 0 -2 -3 1525.42 78.58 1 0 -2 3 1630.23 69.34 3 0 2 -3 1743.36 80.34 1 0 2 -3 1708.16 74.80 2 0 2 3 1551.63 77.58 2 0 2 3 1664.79 68.08 3 2 -3 0 1787.50 76.00 1 2 -3 0 1649.92 69.21 3 2 3 0 1628.74 74.38 1 -2 0 3 1760.46 66.96 3 0 -3 -2 1474.37 74.96 1 0 -3 2 1677.66 69.80 3 0 3 -2 1746.63 78.36 1 0 3 -2 1695.37 76.60 2 0 3 2 1484.75 78.21 2 0 3 2 1731.00 68.57 3 2 0 -3 1626.51 80.55 1 2 0 3 1713.73 69.60 3 3 -2 0 1714.22 77.14 1 3 -2 0 1510.18 67.00 3 3 2 0 1632.00 76.47 1 3 2 0 1724.44 77.67 2 -3 2 0 1770.31 80.49 2 -2 0 -3 1595.91 78.12 1 -2 0 -3 1852.56 74.82 2 -2 0 3 1698.20 78.52 2 -3 -2 0 1700.80 67.91 3 1 2 -3 2036.09 98.50 1 -1 -2 -3 2185.89 95.20 1 1 3 2 1899.36 95.50 2 1 3 2 2026.82 83.54 3 2 -1 -3 1990.15 96.81 1 2 -3 1 2169.16 93.37 1 2 -3 1 2117.50 85.01 3 2 3 -1 2046.36 92.56 1 2 3 -1 2085.57 94.64 2 -2 -1 3 2036.47 94.64 2 1 -3 -2 1901.10 92.37 1 3 -1 2 2046.27 94.91 1 3 -1 2 2028.05 83.94 3 3 1 -2 1963.98 96.69 1 3 -2 -1 2044.64 94.23 1 3 2 1 2068.79 94.64 2 3 2 1 2078.67 82.81 3 1 2 -3 2129.71 92.82 2 -1 2 3 1980.30 95.81 2 -1 2 3 2045.84 82.72 3 3 2 1 1993.52 93.30 1 1 -2 3 1955.40 84.82 3 -3 -2 1 2059.19 82.75 3 -3 2 -1 2178.65 96.05 2 2 1 3 2071.71 84.10 3 -3 1 2 2076.17 97.67 2 -2 -3 -1 2141.12 91.50 1 -2 -3 -1 2019.24 83.94 3 -2 1 -3 2058.52 95.77 1 2 1 3 2045.70 92.34 2 -2 3 1 2033.67 97.42 2 -1 3 -2 1948.27 93.50 2 3 -2 -1 2055.24 81.79 3 -1 -3 2 2053.56 84.49 3 -1 3 -2 2070.60 94.31 1 1 -3 -2 2036.53 83.72 3 -2 1 -3 2076.90 91.33 2 -2 -1 3 2089.91 82.67 3 -3 -1 2 1988.38 95.38 2 2 3 1 2029.75 95.22 2 -3 1 -2 2220.98 94.74 2 -2 -3 1 2067.52 84.09 3 -3 -1 2 2067.80 81.38 3 -2 1 3 2110.29 96.84 2 -2 1 3 2012.73 81.66 3 -1 -3 -2 2072.19 93.11 1 -1 2 -3 2085.14 96.01 1 -1 2 -3 2144.34 91.62 2 3 1 2 2105.90 94.78 1 -1 3 2 1874.28 96.37 2 3 -1 -2 1869.94 95.36 1 -2 -1 -3 2031.35 94.69 1 1 -3 2 2068.19 85.21 3 1 3 -2 1971.85 95.48 1 1 3 -2 2100.92 93.75 2 1 2 3 1985.72 83.51 3 2 -3 -1 2108.14 92.87 1 2 -3 -1 2150.76 84.23 3 2 1 -3 2018.82 98.03 1 -2 3 -1 2037.68 94.99 2 -3 2 1 2031.33 98.10 2 1 2 3 2091.15 94.62 2 -1 -2 3 2014.13 83.84 3 3 -2 1 2142.34 94.35 1 3 -2 1 1909.13 83.25 3 3 2 -1 2046.95 94.45 1 3 2 -1 2021.13 94.59 2 1 -2 -3 2016.52 95.31 1 3 1 2 2097.95 93.92 2 3 1 2 1951.85 82.65 3 -3 -2 2 1427.00 59.23 3 -3 2 -2 1459.23 67.85 2 -3 2 2 1475.69 72.21 2 -2 -3 -2 1591.38 66.67 1 -2 -3 2 1456.88 60.91 3 -2 -2 -3 1454.04 68.09 1 -2 -2 3 1419.63 60.05 3 -2 2 -3 1432.48 69.60 1 -2 2 -3 1408.45 65.57 2 -2 2 3 1488.50 71.14 2 -2 2 3 1507.44 59.20 3 -2 3 -2 1376.53 67.31 2 -2 3 2 1459.65 71.90 2 2 -3 -2 1384.32 66.97 1 2 -3 -2 1469.42 60.76 3 2 -3 2 1528.86 67.84 1 2 -3 2 1434.33 62.25 3 2 -2 -3 1355.27 69.19 1 2 -2 3 1381.47 61.85 3 2 2 -3 1408.54 71.41 1 2 2 -3 1489.52 67.41 2 2 2 3 1482.24 67.63 2 2 2 3 1431.40 60.67 3 2 3 -2 1401.03 68.50 1 2 3 -2 1452.89 67.75 2 2 3 2 1424.88 69.16 2 2 3 2 1412.69 60.42 3 3 -2 -2 1433.08 68.79 1 3 -2 -2 1578.70 59.40 3 3 -2 2 1471.50 68.62 1 3 -2 2 1312.49 60.91 3 3 2 -2 1387.01 69.99 1 3 2 -2 1434.58 68.20 2 3 2 2 1475.58 67.71 1 3 2 2 1443.58 68.11 2 3 2 2 1439.25 60.01 3 -3 -3 0 1664.57 70.85 3 -3 0 -3 1867.77 78.94 2 -3 0 3 1633.16 81.78 2 -3 0 3 1752.13 68.22 3 -3 3 0 1765.44 82.81 2 0 -3 -3 1667.10 79.51 1 0 -3 3 1740.37 72.71 3 0 3 -3 1767.98 82.97 1 0 3 -3 1819.10 78.45 2 0 3 3 1633.19 81.66 2 0 3 3 1687.52 70.88 3 3 -3 0 1839.22 79.68 1 3 -3 0 1767.29 71.46 3 3 0 -3 1596.25 83.84 1 3 0 3 1573.73 80.77 1 3 0 3 1645.44 71.65 3 3 3 0 1649.38 78.03 1 3 3 0 1719.31 80.81 2 -3 -3 -1 4417.36 177.50 3 -3 -3 1 4391.80 177.16 3 -3 -1 -3 4570.48 201.14 1 -3 -1 3 4357.63 201.80 2 -3 -1 3 4556.60 175.29 3 -3 1 -3 4623.29 198.48 2 -3 1 3 4424.77 203.64 2 -3 3 -1 4496.74 201.97 2 -3 3 1 4383.14 204.30 2 -1 -3 -3 4445.22 200.30 1 -1 -3 3 4497.22 178.43 3 -1 3 -3 4533.64 201.63 1 -1 3 -3 4645.03 198.82 2 -1 3 3 4283.38 203.03 2 -1 3 3 4652.10 177.09 3 1 -3 -3 4050.88 199.05 1 1 -3 3 4413.50 179.38 3 1 3 -3 4503.65 203.63 1 1 3 -3 4613.15 199.20 2 1 3 3 4393.11 202.32 2 1 3 3 4336.13 177.41 3 3 -3 -1 4721.01 199.59 1 3 -3 -1 4689.81 177.61 3 3 -3 1 4719.00 199.71 1 3 -3 1 4249.13 178.01 3 3 -1 -3 4087.01 202.55 1 3 -1 3 4461.05 201.27 1 3 -1 3 4306.40 178.41 3 3 1 -3 4269.71 204.63 1 3 1 3 4507.87 199.24 2 3 1 3 4234.62 177.38 3 3 3 -1 4579.77 199.15 1 3 3 -1 4397.04 200.96 2 3 3 1 4420.90 197.92 1 3 3 1 4393.41 201.40 2 -3 -3 -2 1454.17 68.39 1 -3 -3 2 1498.54 62.30 3 -3 -2 -3 1442.74 70.11 1 -3 -2 3 1484.90 61.27 3 -3 2 3 1505.64 74.02 2 -3 3 -2 1477.06 70.16 2 -3 3 2 1461.57 74.43 2 -2 -3 -3 1561.83 69.90 1 -2 -3 3 1510.30 62.94 3 -2 3 -3 1484.62 71.50 1 -2 3 -3 1532.43 68.67 2 -2 3 3 1453.28 73.83 2 2 -3 -3 1423.69 70.05 1 2 -3 -3 1524.86 62.45 3 2 -3 3 1498.50 64.90 3 2 3 -3 1450.93 72.49 1 2 3 -3 1564.29 69.80 2 2 3 3 1474.87 71.36 2 2 3 3 1489.22 62.88 3 3 -3 -2 1477.88 69.96 1 3 -3 -2 1689.73 63.04 3 3 -3 2 1519.50 70.35 1 3 -3 2 1366.71 63.64 3 3 -2 -3 1408.73 72.01 1 3 -2 3 1473.56 71.15 1 3 -2 3 1436.80 64.04 3 3 2 -3 1318.42 73.48 1 3 2 -3 1519.60 70.33 2 3 2 3 1507.15 69.84 2 3 2 3 1456.83 62.55 3 3 3 -2 1504.58 70.92 1 3 3 -2 1501.27 70.62 2 3 3 2 1447.03 71.10 2 3 3 2 1442.67 62.34 3 -3 -3 -3 3424.63 151.44 1 -3 -3 3 3360.27 134.92 3 -3 3 -3 3417.61 154.06 1 -3 3 3 3313.82 156.97 2 3 -3 -3 3292.32 152.66 1 3 -3 3 3194.90 137.36 3 3 3 -3 3319.43 154.58 1 3 3 -3 3458.31 152.72 2 3 3 3 3381.16 153.64 2 3 3 3 3248.64 135.37 3 -4 0 0 5370.21 249.06 2 0 -4 0 5738.27 219.90 3 0 0 -4 5550.39 250.71 1 0 0 4 5629.73 218.64 3 0 4 0 5158.98 248.37 2 4 0 0 5642.30 248.14 1 -4 0 -1 1347.76 66.63 2 -4 0 1 1347.56 67.51 2 -1 -4 0 1359.60 58.96 3 -1 4 0 1231.05 66.06 2 0 -1 -4 1347.22 68.59 1 0 -1 4 1411.47 58.75 3 0 1 -4 1455.47 70.08 1 0 1 4 1349.38 64.36 2 0 1 4 1466.82 58.21 3 1 -4 0 1473.17 62.34 1 1 -4 0 1355.23 59.29 3 1 4 0 1339.24 66.70 2 4 0 -1 1326.42 66.83 1 4 0 1 1375.52 66.36 1 4 0 1 1345.57 55.53 3 1 0 -4 1305.78 69.41 1 1 0 4 1413.17 58.96 3 4 -1 0 1374.38 66.46 1 4 1 0 1349.21 66.31 1 -1 0 4 1526.25 65.21 2 -1 0 4 1417.33 57.50 3 0 -4 -1 1320.69 58.76 3 0 -4 1 1331.55 59.51 3 0 4 -1 1367.67 66.07 2 0 4 1 1346.92 67.16 2 -1 0 -4 1343.35 67.56 1 -4 1 0 1470.95 68.81 2 -4 -1 0 1451.76 56.01 3 -4 -1 0 1392.03 67.01 2 1 4 1 1738.75 84.88 2 1 4 -1 1789.10 83.76 2 4 1 -1 1666.56 84.08 1 -1 -4 -1 1652.07 74.17 3 -1 -4 1 1775.66 74.87 3 -1 -1 -4 1783.41 84.88 1 -1 -1 4 1885.18 82.11 2 -1 -1 4 1814.72 73.55 3 -1 1 -4 1754.64 85.60 1 -1 1 4 1877.74 83.48 2 -1 1 4 1848.82 72.80 3 -1 4 -1 1924.78 81.30 1 -1 4 -1 1663.71 83.15 2 -4 -1 1 1730.96 84.56 2 -4 1 -1 1888.68 85.66 2 -4 1 1 1780.83 86.36 2 4 -1 -1 1691.48 83.93 1 4 -1 1 1796.82 83.89 1 4 -1 1 1791.28 71.34 3 1 1 4 1821.83 74.26 3 -1 4 1 1683.88 84.80 2 1 -4 -1 1775.41 74.45 3 1 -4 1 1780.08 75.46 3 1 -1 -4 1784.30 86.17 1 1 -1 4 1683.85 74.50 3 1 1 -4 1740.53 87.94 1 4 1 1 1732.27 83.31 1 4 1 1 1766.31 83.46 2 4 1 1 1810.01 71.60 3 4 -2 0 4958.81 217.19 1 4 2 0 4601.25 216.28 1 4 2 0 4758.48 217.90 2 -2 0 -4 4549.58 218.26 1 -2 0 4 5014.47 218.37 2 -2 0 4 4966.33 190.46 3 0 -4 -2 4619.59 192.68 3 0 -4 2 4788.00 193.89 3 0 4 -2 5520.76 217.81 1 0 4 -2 4845.54 216.90 2 0 4 2 4515.71 219.15 2 2 0 -4 4797.75 220.12 1 2 0 4 4861.35 193.19 3 -2 4 0 4765.67 219.20 2 0 -2 -4 4755.69 219.28 1 0 -2 4 4893.00 193.20 3 0 2 -4 4655.75 220.77 1 0 2 4 4763.98 217.85 2 0 2 4 4749.17 191.57 3 2 -4 0 5367.81 214.60 1 2 -4 0 4796.25 193.42 3 2 4 0 4743.43 218.40 2 4 0 -2 4695.24 219.41 1 4 0 2 4893.13 217.72 1 4 0 2 4762.90 190.53 3 -4 2 0 4922.27 220.99 2 -4 -2 0 4759.45 190.50 3 -4 0 -2 4726.79 217.72 2 -4 0 2 4583.46 219.45 2 -2 -4 0 4870.52 192.62 3 4 -1 2 1188.83 59.10 1 -4 -2 1 1230.77 49.92 3 1 4 2 1132.07 60.05 2 -4 1 2 1172.18 61.37 2 -2 -4 -1 1144.65 52.33 3 4 1 -2 1134.54 60.68 1 -2 -1 4 1228.56 50.79 3 -2 4 1 1160.28 61.16 2 -4 -1 -2 1217.75 58.68 2 2 1 4 1169.11 52.54 3 4 -2 -1 1149.22 58.64 1 -2 -1 4 1236.33 58.54 2 -1 2 4 1226.76 59.54 2 -1 2 4 1206.52 50.74 3 -1 -2 -4 1207.57 59.96 1 1 -2 4 1226.01 53.41 3 1 2 -4 1223.58 63.40 1 -1 -4 2 1138.60 52.82 3 -1 4 -2 1329.74 58.26 1 -1 4 -2 1183.90 57.76 2 -4 2 -1 1301.25 60.84 2 2 -4 1 1272.97 56.58 1 2 -4 1 1220.10 53.74 3 2 4 -1 1202.58 58.83 2 -2 1 -4 1158.48 60.39 1 2 -1 -4 1145.92 60.53 1 4 2 1 1184.52 58.67 2 4 -1 2 1189.38 51.05 3 4 2 1 1185.98 57.70 1 1 -4 -2 1162.84 52.34 3 -4 -1 2 1192.58 60.09 2 2 -4 -1 1257.68 52.89 3 -2 4 -1 1162.82 58.57 2 -1 -4 -2 1228.53 52.99 3 1 2 4 1254.42 57.70 2 1 2 4 1211.64 52.04 3 2 -4 -1 1339.24 56.20 1 -1 4 2 1137.55 60.34 2 -2 1 4 1198.13 49.86 3 -4 -2 -1 1208.44 50.68 3 1 4 -2 1256.17 58.24 2 -4 1 -2 1280.08 59.33 2 4 -1 -2 1127.29 59.91 1 2 -1 4 1152.44 52.77 3 2 1 -4 1143.98 61.55 1 -2 -4 1 1183.56 52.35 3 1 -4 2 1246.92 54.18 3 2 4 1 1191.34 59.91 2 1 -2 -4 1194.28 59.77 1 -4 2 1 1264.75 62.71 2 -2 -1 -4 1159.00 59.20 1 -1 2 -4 1138.14 60.58 1 4 1 2 1190.84 58.73 1 4 1 2 1195.71 50.29 3 4 2 -1 1200.84 58.90 2 4 2 -1 1163.52 58.84 1 4 -2 1 1191.74 58.50 1 4 -2 1 1244.71 50.71 3 -1 -2 4 1248.93 56.73 2 -1 -2 4 1208.38 52.16 3 -2 1 4 1235.89 59.68 2 -2 2 -4 4062.83 190.78 1 2 4 2 3986.79 190.56 2 4 -2 -2 4140.87 189.50 1 4 2 2 4051.26 165.78 3 -2 2 4 4334.97 191.26 2 4 2 2 3963.85 188.82 2 4 2 2 4063.54 187.98 1 -2 2 4 4284.76 165.31 3 -2 4 -2 4234.24 187.82 1 -4 2 -2 4195.89 189.02 2 -4 2 2 4286.48 193.60 2 -2 -4 -2 4120.23 168.27 3 -2 -4 2 4140.31 167.87 3 -2 -2 -4 4104.56 188.90 1 -2 -2 4 4273.14 188.53 2 -2 -2 4 4242.76 166.68 3 -2 4 -2 4096.70 188.23 2 -2 4 2 4005.40 192.80 2 2 -4 -2 4447.79 186.27 1 2 -4 -2 4412.93 168.08 3 2 -4 2 4110.26 169.54 3 2 -2 -4 4200.83 190.10 1 4 2 -2 4156.91 189.41 2 2 -2 4 3897.57 168.67 3 2 2 -4 4326.90 192.56 1 2 2 4 4036.08 167.56 3 2 4 -2 4269.65 188.88 2 4 2 -2 4118.81 190.67 1 4 -2 2 4023.87 167.02 3 4 -2 2 4318.13 189.19 1 4 3 0 1100.01 54.37 2 4 3 0 1042.12 51.79 1 0 4 -3 1152.21 52.24 2 0 4 3 1020.94 55.27 2 3 0 -4 1133.63 57.60 1 3 0 4 1054.93 48.50 3 4 -3 0 1066.33 52.96 1 -4 0 -3 1162.68 52.86 2 -4 0 3 1015.94 55.09 2 -3 -4 0 1034.39 47.34 3 -3 4 0 1104.13 55.90 2 0 -3 -4 1072.04 53.53 1 0 -3 4 1051.13 48.83 3 0 3 -4 1139.91 57.68 1 0 3 4 1023.04 54.82 2 0 3 4 1063.03 47.21 3 3 -4 0 1170.32 52.09 1 3 -4 0 1095.64 48.98 3 3 4 0 1054.84 54.21 2 4 0 -3 989.878 57.155 1 4 0 3 1035.95 54.45 1 4 0 3 1068.32 47.23 3 0 -4 3 1080.95 49.37 3 0 4 -3 1217.51 56.18 1 -3 0 4 1111.15 55.24 2 -4 -3 0 1025.87 46.32 3 -4 3 0 1111.43 56.67 2 -3 0 -4 1013.56 55.17 1 0 -4 -3 1102.64 48.57 3 1 3 -4 1380.24 68.71 1 -1 -3 -4 1304.51 65.27 1 1 -3 4 1354.51 59.40 3 -4 -1 -3 1362.73 63.74 2 1 -4 -3 1271.69 57.50 3 -4 1 3 1291.92 67.10 2 -3 -4 -1 1311.21 57.64 3 -1 4 -3 1355.91 65.22 1 -1 4 -3 1394.44 62.91 2 -3 4 1 1313.99 67.93 2 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1 1 4 -3 1467.00 65.82 1 3 4 1 1317.92 65.63 2 4 -1 -3 1189.68 66.61 1 4 3 -1 1362.24 63.84 1 -3 -1 -4 1309.56 65.44 1 3 1 -4 1390.01 68.86 1 4 1 3 1250.58 64.73 1 4 2 -3 850.208 50.600 1 3 2 4 913.326 42.867 3 4 -3 -2 930.444 47.662 1 -4 -2 -3 921.079 47.524 1 2 -4 -3 943.792 45.885 1 2 -4 -3 954.368 42.999 3 3 -4 2 990.436 47.085 1 3 -4 2 952.997 44.962 3 3 4 -2 954.690 47.729 2 -4 3 -2 964.951 47.664 2 2 4 3 931.848 42.948 3 4 -2 3 948.693 48.606 1 4 -2 3 865.864 42.665 3 -3 -2 4 1000.25 41.23 3 -4 -3 2 961.966 41.156 3 -3 4 2 962.177 52.130 2 -2 -3 -4 988.732 48.122 1 -2 -4 3 903.335 42.945 3 -3 -2 4 925.852 48.127 2 -2 3 4 960.797 50.321 2 -2 3 4 1015.38 41.52 3 4 3 2 884.949 45.765 1 2 -3 4 877.946 44.338 3 2 3 -4 929.196 50.004 1 2 3 -4 1022.60 46.49 2 -2 4 -3 987.045 46.157 2 -3 2 -4 955.719 50.268 1 2 4 3 903.833 49.405 2 -4 2 3 928.276 50.920 2 -3 -4 -2 952.441 43.580 3 -2 4 -3 916.712 47.952 1 4 3 2 925.290 48.274 2 3 -2 -4 929.846 49.479 1 -4 3 2 907.862 51.668 2 3 4 2 886.516 48.754 2 -2 3 -4 917.022 49.323 1 -3 -4 2 933.838 42.521 3 2 3 4 903.779 42.889 3 -3 2 4 998.483 50.797 2 -2 -4 -3 1000.61 44.39 3 -2 -3 4 965.536 42.762 3 -4 -3 -2 930.069 42.518 3 2 3 4 981.233 48.000 2 -2 4 3 950.302 51.526 2 3 -4 -2 987.141 46.330 1 3 -4 -2 1053.88 43.61 3 2 -4 3 1003.53 45.62 3 2 4 -3 927.889 47.564 1 2 4 -3 1001.72 47.09 2 -4 -2 3 913.122 48.980 2 4 -2 -3 914.337 49.605 1 -3 -2 -4 886.552 47.620 1 3 -2 4 887.397 43.847 3 3 2 -4 964.816 51.424 1 4 2 3 951.193 47.236 2 4 2 3 881.239 41.621 3 4 -3 2 947.810 47.650 1 4 -3 2 849.578 42.524 3 4 3 -2 895.996 47.860 1 4 3 -2 954.801 48.069 2 2 -3 -4 922.055 47.814 1 -3 4 -2 940.195 47.074 2 -4 -3 -3 962.296 49.816 1 -4 3 3 1029.36 55.45 2 -3 -4 -3 1065.36 47.77 3 -3 -4 3 1034.74 46.00 3 -3 -3 -4 971.775 50.564 1 -3 -3 4 1025.44 45.22 3 -3 3 -4 993.415 53.200 1 -3 3 4 1036.36 54.82 2 -3 4 -3 1029.12 52.13 1 -3 4 3 1040.96 55.92 2 3 -4 -3 1075.51 50.51 1 3 -4 3 995.663 48.664 3 3 -3 -4 1040.85 52.38 1 3 -3 4 1019.25 48.28 3 3 3 -4 1099.56 54.65 1 3 3 -4 1084.20 50.80 2 3 3 4 918.595 45.900 3 3 4 -3 1102.99 51.54 2 3 4 3 994.805 52.910 2 4 -3 -3 980.473 51.864 1 4 -3 3 995.541 51.590 1 4 -3 3 909.094 46.597 3 4 3 -3 988.461 53.033 1 4 3 -3 1003.73 51.25 2 4 3 3 1013.55 52.00 2 4 3 3 958.311 45.258 3 -4 -4 0 3023.99 131.13 3 -4 0 -4 3274.03 151.99 1 -4 0 4 3089.68 151.33 2 -4 4 0 3220.05 152.49 2 0 -4 4 3288.43 134.56 3 0 4 -4 3602.21 153.62 1 0 4 4 3170.77 151.70 2 0 4 4 3282.53 132.38 3 4 -4 0 3339.38 147.94 1 4 0 -4 3410.91 154.93 1 4 0 4 3038.70 132.63 3 4 4 0 3174.71 150.48 2 -4 -4 -1 774.707 37.289 3 -4 -4 1 747.190 36.361 3 -4 -1 -4 763.918 43.433 1 -4 -1 4 791.922 43.405 2 -4 1 -4 865.736 45.568 1 -4 1 4 808.344 44.571 2 -4 4 -1 798.039 43.080 2 -4 4 1 777.154 45.658 2 -1 -4 4 809.021 38.872 3 -1 4 -4 792.714 43.935 1 -1 4 4 842.830 44.548 2 1 -4 -4 766.185 37.737 3 1 -4 4 837.322 40.510 3 1 4 -4 915.371 45.015 1 1 4 4 784.583 44.290 2 1 4 4 815.214 38.003 3 4 -4 -1 806.941 40.953 1 4 -4 1 862.675 41.490 1 4 -1 -4 804.622 46.093 1 4 -1 4 729.933 37.748 3 4 1 -4 831.286 47.119 1 4 1 4 793.715 37.937 3 4 4 -1 762.237 42.435 2 4 4 1 765.101 42.949 2 -4 -4 -2 2858.26 117.91 3 -4 -4 2 2818.45 116.21 3 -4 -2 -4 2739.00 131.92 1 -4 -2 4 2839.63 133.66 2 -4 2 -4 2846.11 134.76 1 -4 2 4 2718.50 134.54 2 -4 4 -2 2851.96 131.96 2 -4 4 2 2858.12 137.39 2 -2 -4 4 2959.74 118.10 3 -2 4 -4 2721.84 132.90 1 -2 4 4 2929.52 135.77 2 2 -4 -4 2842.13 130.35 1 2 -4 -4 2815.84 117.09 3 2 -4 4 2804.98 120.31 3 2 4 -4 3178.27 133.75 1 2 4 -4 3145.52 131.19 2 2 4 4 2799.48 134.21 2 2 4 4 2788.37 117.68 3 4 -4 -2 3004.01 131.08 1 4 -4 2 3026.38 131.51 1 4 -4 2 2657.77 118.55 3 4 -2 -4 2828.25 134.41 1 4 -2 4 2632.80 117.80 3 4 2 -4 2876.07 136.59 1 4 2 4 2618.39 116.86 3 4 4 -2 2727.91 132.26 2 4 4 2 2704.08 133.33 2 -4 -4 -3 683.559 33.993 3 -4 -3 4 692.561 38.106 2 -4 3 -4 639.063 38.397 1 -4 3 4 650.908 39.030 2 -4 4 -3 620.849 36.620 1 -4 4 3 692.358 41.171 2 -3 -4 4 690.404 32.897 3 -3 4 -4 639.674 37.673 1 -3 4 4 690.863 40.218 2 3 -4 -4 662.763 35.695 1 3 -4 4 612.237 35.135 3 3 4 -4 717.667 36.162 2 3 4 4 643.345 33.175 3 4 -4 -3 704.850 36.261 1 4 -4 3 611.403 34.495 3 4 -3 -4 672.137 37.894 1 4 -3 4 616.177 33.989 3 4 3 -4 655.482 39.279 1 4 3 4 593.532 32.407 3 4 4 -3 688.704 36.707 2 4 4 3 620.091 37.576 2 -4 4 -4 2051.99 99.25 1 -4 4 4 2040.39 101.69 2 4 -4 -4 2056.79 97.22 1 4 -4 4 2022.75 90.12 3 4 4 -4 2053.18 97.39 2 4 4 4 1932.61 87.32 3 -5 0 0 1048.75 55.49 2 0 -5 0 1115.32 48.66 3 0 0 -5 1074.15 57.96 1 0 0 5 1157.45 47.72 3 0 5 0 1030.59 54.43 2 5 0 0 1041.07 54.94 1 -5 0 -1 1163.18 60.62 2 -5 0 1 1149.45 61.35 2 -1 -5 0 1156.73 52.97 3 -1 5 0 1130.32 60.07 2 0 -1 -5 1190.64 62.99 1 0 -1 5 1267.35 52.96 3 0 1 -5 1135.54 63.54 1 0 1 5 1292.11 52.48 3 1 -5 0 1186.26 53.67 3 1 5 0 1153.34 60.18 2 5 0 -1 1133.40 60.98 1 5 0 1 1175.30 60.34 1 0 5 -1 1265.94 60.17 2 0 5 1 1162.64 60.79 2 1 0 -5 1239.63 63.83 1 1 0 5 1224.84 53.04 3 5 -1 0 1262.00 61.04 1 5 1 0 1139.50 60.17 1 -1 0 -5 1189.39 62.20 1 -1 0 5 1297.14 51.88 3 0 -5 -1 1204.75 53.33 3 0 -5 1 1257.51 54.26 3 -5 1 0 1229.81 62.20 2 -5 -1 0 1253.75 61.41 2 1 1 5 3416.10 131.18 3 5 -1 -1 3292.59 149.20 1 5 -1 1 3287.00 148.64 1 5 1 -1 3156.62 149.25 1 5 1 1 3077.49 147.72 1 -5 -1 1 3153.63 149.78 2 -5 1 -1 3222.06 149.91 2 -5 1 1 3075.23 150.54 2 -1 -5 -1 3113.24 131.06 3 -1 -5 1 3191.57 131.53 3 -1 -1 -5 3264.34 150.19 1 -5 -1 -1 3097.20 148.73 2 -1 1 -5 3099.58 150.58 1 -1 1 5 3409.12 129.47 3 -1 5 -1 3128.90 147.62 2 -1 5 1 3254.16 149.91 2 1 -5 -1 3307.19 131.48 3 -1 -1 5 3253.75 129.91 3 1 -1 5 3222.80 131.29 3 1 1 -5 3175.34 152.74 1 1 -5 1 3238.22 132.48 3 1 -1 -5 3156.56 150.06 1 1 5 -1 3249.29 148.25 2 1 5 1 3069.36 149.20 2 5 2 0 963.846 49.408 2 5 0 -2 877.094 50.969 1 5 -2 0 951.700 49.291 1 5 2 0 956.292 48.950 1 2 0 5 966.371 44.005 3 0 -5 -2 895.237 43.678 3 0 -5 2 947.175 44.866 3 0 5 -2 960.095 47.950 2 0 5 2 913.280 50.310 2 2 0 -5 936.300 51.204 1 -2 0 5 1000.26 41.33 3 0 -2 -5 1013.99 51.63 1 0 -2 5 1014.99 44.31 3 0 2 -5 958.250 53.426 1 0 2 5 1003.91 42.74 3 -5 2 0 940.021 51.463 2 -2 0 -5 898.973 50.416 1 -5 0 -2 924.050 49.023 2 -5 0 2 915.607 50.569 2 -2 -5 0 923.971 43.159 3 -2 5 0 1005.18 50.12 2 2 -5 0 961.417 44.553 3 5 0 2 937.868 49.427 1 2 5 0 938.528 49.646 2 5 2 1 1035.13 53.83 1 5 -2 -1 1046.37 55.07 1 1 -5 -2 1074.83 48.96 3 -5 -2 1 1107.36 56.90 2 2 5 -1 1094.87 55.03 2 1 5 2 1026.71 56.08 2 2 -1 -5 1110.25 56.67 1 1 2 -5 1137.55 60.07 1 5 -1 2 1068.36 55.37 1 2 1 5 1082.44 49.10 3 -5 -1 -2 1062.83 54.99 2 -1 5 -2 1132.82 53.96 2 1 -2 5 1031.52 49.21 3 -5 1 2 1069.94 57.34 2 -2 -5 -1 1039.59 48.72 3 5 1 -2 1030.80 57.13 1 2 -5 1 1080.05 50.35 3 -2 5 1 1068.83 56.73 2 -1 -2 -5 1000.25 55.92 1 -1 -5 2 1062.09 49.53 3 -2 -1 5 1199.30 47.24 3 -1 2 5 1122.46 47.10 3 5 2 1 1059.89 55.02 2 -2 1 -5 1023.27 56.81 1 -5 2 -1 1092.06 56.51 2 5 2 -1 1074.57 55.41 1 2 -5 -1 1203.54 49.99 3 -2 5 -1 1084.15 54.62 2 1 2 5 1125.62 48.66 3 2 5 1 1077.18 56.24 2 1 -2 -5 1072.98 55.59 1 -1 2 -5 1077.17 57.90 1 -2 -5 1 1108.36 48.88 3 5 1 2 1054.47 54.76 1 5 1 2 1035.12 45.74 3 -5 1 -2 1118.46 55.38 2 1 -5 2 1073.00 50.57 3 1 5 -2 1141.40 54.40 2 -1 5 2 1052.02 56.77 2 -5 -1 2 1057.94 56.42 2 -1 -5 -2 1088.93 49.65 3 5 -1 -2 1050.66 56.53 1 -5 2 1 1073.90 57.99 2 -2 -1 -5 995.732 55.397 1 2 1 -5 1131.67 58.21 1 5 -2 1 1076.63 54.85 1 -2 1 5 1188.90 54.83 2 -2 1 5 1142.89 46.31 3 2 -1 5 1024.80 48.86 3 -1 -2 5 1069.77 48.38 3 2 -2 -5 906.117 46.221 1 2 -5 -2 905.491 40.767 3 -2 5 -2 812.210 43.487 2 -2 5 2 831.317 47.515 2 2 -2 5 848.461 41.175 3 2 2 -5 869.231 47.878 1 2 2 5 831.519 40.183 3 2 5 -2 896.112 44.772 2 2 -5 2 861.902 42.297 3 5 -2 -2 833.133 45.801 1 5 -2 2 846.179 45.154 1 5 2 -2 816.202 46.453 1 5 2 2 832.763 44.154 1 5 2 2 811.351 44.652 2 5 2 2 857.029 37.883 3 -2 -2 5 864.286 38.998 3 -2 2 -5 773.729 46.709 1 -2 2 5 987.983 46.407 2 -2 2 5 930.395 37.898 3 -2 -5 2 824.830 40.135 3 -2 -2 -5 802.887 45.250 1 -5 2 2 806.826 47.584 2 -2 -5 -2 855.390 41.070 3 2 5 2 800.216 46.128 2 -5 -2 2 883.232 47.037 2 -5 2 -2 898.394 45.110 2 3 5 0 908.047 49.589 2 5 0 -3 894.259 52.945 1 5 0 3 875.416 49.151 1 -3 -5 0 882.327 42.696 3 5 -3 0 968.096 48.642 1 0 3 -5 948.530 53.237 1 0 3 5 974.119 42.871 3 3 -5 0 1034.81 45.94 3 3 0 -5 910.882 51.183 1 3 0 5 927.101 44.121 3 -3 0 -5 866.068 50.607 1 -3 0 5 1090.99 50.48 2 5 3 0 904.155 49.328 2 5 0 3 932.420 41.658 3 -3 5 0 968.284 50.757 2 -5 3 0 992.075 52.058 2 0 -5 -3 982.191 44.991 3 0 -5 3 962.710 45.518 3 0 5 -3 1007.65 47.59 2 -5 0 3 889.751 50.528 2 5 3 0 916.976 47.352 1 0 5 3 917.383 50.771 2 0 -3 -5 888.227 48.391 1 0 -3 5 938.679 44.489 3 5 3 1 2440.65 121.24 2 3 -1 -5 2604.63 122.79 1 -5 1 3 2415.89 122.98 2 5 1 -3 2481.83 125.38 1 5 -3 -1 2497.12 119.93 1 3 5 -1 2495.81 121.14 2 -1 3 5 2943.46 122.64 2 1 -5 -3 2578.17 107.86 3 5 -1 3 2534.24 121.40 1 5 -1 3 2452.63 105.13 3 1 3 -5 2778.09 125.59 1 -3 1 -5 2439.13 123.44 1 -5 3 -1 2541.22 122.10 2 -3 -5 -1 2508.63 107.05 3 -1 -5 3 2577.75 108.44 3 -1 5 -3 2712.09 118.94 2 -3 5 1 2546.84 124.27 2 -1 -3 -5 2512.02 121.52 1 3 1 5 2585.65 108.00 3 5 3 1 2450.00 118.27 1 3 -5 1 2669.29 109.84 3 1 5 3 2266.54 122.04 2 1 -3 5 2601.63 108.77 3 -1 3 5 2697.58 105.68 3 3 -1 5 2463.68 107.72 3 5 1 3 2527.94 104.92 3 -1 5 3 2561.89 123.53 2 5 -1 -3 2480.05 123.98 1 1 -5 3 2676.54 110.15 3 -3 1 5 2742.12 121.93 2 3 1 -5 2775.99 124.53 1 -1 -3 5 2641.86 107.54 3 -1 3 -5 2502.72 123.65 1 5 -3 1 2559.20 119.89 1 -5 -1 3 2631.41 123.27 2 5 3 -1 2512.47 121.28 2 3 5 1 2562.93 122.57 2 -3 -5 1 2413.61 106.11 3 -3 5 -1 2527.54 120.72 2 5 1 3 2525.57 120.90 1 -5 -3 -1 2497.65 105.08 3 1 3 5 2610.28 107.02 3 3 -5 -1 2847.24 109.02 3 1 5 -3 2807.03 119.97 2 -3 -1 -5 2442.73 121.62 1 -1 -5 -3 2533.79 108.45 3 -5 3 1 2510.99 124.26 2 5 3 -1 2578.68 120.05 1 1 -3 -5 2619.68 120.17 1 -5 2 3 790.584 47.387 2 -5 -2 -3 848.960 45.444 2 -3 -5 -2 830.028 41.289 3 3 2 5 803.738 40.814 3 2 -5 -3 894.549 41.016 3 5 -2 3 811.854 45.335 1 5 3 2 824.340 45.797 2 2 5 3 809.597 47.172 2 3 -2 -5 907.192 47.023 1 2 3 -5 934.958 48.253 1 -5 3 -2 829.360 44.482 2 3 -5 2 848.298 43.356 3 3 5 -2 919.266 45.621 2 5 -3 -2 821.718 45.199 1 -3 5 2 842.632 49.281 2 -2 -3 -5 812.786 45.438 1 5 2 -3 828.957 48.607 1 2 -3 5 857.855 42.501 3 -2 3 5 996.275 48.076 2 -2 3 5 909.801 38.482 3 -3 2 -5 864.804 48.412 1 -2 -5 3 860.055 41.015 3 3 -2 5 817.857 41.251 3 5 -3 2 823.561 44.816 1 5 2 3 807.665 38.528 3 5 3 -2 805.589 45.083 2 2 5 -3 896.926 44.475 2 -2 3 -5 765.347 46.762 1 -5 3 2 824.380 48.449 2 -3 -5 2 853.987 40.122 3 3 5 2 789.023 46.507 2 -2 -5 -3 875.470 42.166 3 -3 5 -2 832.402 44.020 2 2 3 5 844.224 40.823 3 5 3 -2 879.304 45.988 1 -2 5 3 831.661 48.104 2 -5 -2 3 821.398 46.956 2 5 -2 -3 808.545 46.949 1 2 -5 3 884.491 43.669 3 -5 -3 -2 853.892 39.422 3 3 2 -5 873.370 48.126 1 -2 -3 5 883.071 40.173 3 -3 -2 -5 892.733 46.031 1 2 -3 -5 867.905 45.213 1 -3 2 5 957.137 47.247 2 -5 3 3 2017.07 102.20 2 3 3 5 1937.10 88.19 3 -3 5 3 2126.64 103.73 2 3 -5 3 1982.72 91.13 3 3 -3 -5 2147.99 99.01 1 5 3 3 1947.51 98.79 2 5 -3 3 2070.64 98.65 1 -3 -5 -3 2082.48 89.60 3 -3 -5 3 2052.87 87.58 3 3 -3 5 2020.20 89.82 3 3 3 -5 2153.58 100.93 1 5 3 3 1936.73 86.14 3 -5 -3 3 2000.67 100.64 2 3 5 -3 2145.68 98.37 2 3 5 3 1983.07 101.06 2 5 -3 -3 1993.09 99.20 1 -3 -3 5 2124.89 86.31 3 -3 3 -5 2003.53 101.03 1 -3 3 5 2207.56 101.18 2 5 3 -3 2050.87 100.21 1 -4 -5 0 617.190 32.165 3 0 -4 5 666.888 34.961 3 0 4 -5 708.757 41.661 1 -5 0 -4 702.922 40.261 1 -4 5 0 699.896 40.075 2 0 -5 -4 644.318 34.492 3 0 -5 4 678.185 35.700 3 0 5 4 672.053 39.592 2 4 0 -5 688.261 40.709 1 4 0 5 625.573 33.848 3 -5 0 4 648.862 39.221 2 5 -4 0 683.052 36.370 1 5 4 0 652.795 38.133 2 -5 4 0 692.341 40.147 2 5 0 4 643.625 32.783 3 4 5 0 635.081 38.136 2 5 0 -4 722.369 42.946 1 -4 0 5 710.418 38.955 2 -4 0 -5 655.261 40.185 1 0 4 5 666.440 33.042 3 4 5 -1 790.710 43.308 2 5 1 -4 762.133 47.162 1 5 -1 4 744.553 37.204 3 1 4 -5 904.600 45.777 1 -4 -5 -1 712.895 37.125 3 1 -4 5 793.364 40.332 3 -1 4 5 815.923 37.124 3 -5 -1 -4 783.914 44.021 1 -4 -1 5 770.458 43.167 2 -1 4 5 888.951 44.997 2 4 -1 -5 835.059 45.788 1 -5 4 -1 791.244 43.508 2 -4 5 1 795.796 46.092 2 4 1 5 729.708 38.247 3 5 -4 -1 775.069 41.377 1 -4 1 -5 757.426 45.530 1 1 5 4 716.417 44.070 2 5 4 1 742.298 43.280 2 -1 -5 4 872.940 40.394 3 -5 1 4 736.795 44.128 2 1 -5 -4 783.199 38.726 3 1 -5 4 777.086 40.604 3 -4 1 5 785.873 43.709 2 -5 -4 -1 743.791 36.379 3 -4 -1 -5 759.410 44.308 1 -1 5 4 808.684 44.952 2 1 4 5 784.542 37.965 3 -4 -5 1 778.057 36.851 3 -1 -5 -4 826.938 40.176 3 -5 4 1 754.910 45.455 2 -1 -4 5 805.629 39.141 3 -5 -1 4 699.726 43.334 2 -4 5 -1 776.506 42.908 2 5 1 4 733.432 36.822 3 4 -1 5 747.225 38.339 3 4 1 -5 801.750 45.999 1 -5 1 -4 777.792 44.903 1 -1 4 -5 764.215 45.125 1 5 -4 1 804.301 41.678 1 5 4 -1 781.902 43.148 2 4 5 1 763.407 43.728 2 5 -1 -4 775.398 46.679 1 -5 4 -2 588.498 33.910 2 -4 -2 5 604.560 35.358 2 4 -5 2 625.682 34.500 3 4 5 -2 585.317 34.869 2 -2 -5 4 593.422 31.890 3 2 -4 5 585.406 33.490 3 5 4 2 576.084 35.703 2 5 2 -4 620.703 38.973 1 -4 2 -5 581.451 37.607 1 -4 5 2 621.333 39.109 2 5 -2 4 525.731 30.155 3 -5 -2 -4 594.881 35.140 1 2 4 -5 672.402 36.667 1 2 -5 -4 588.444 31.200 3 -5 2 4 539.045 35.819 2 -4 -5 -2 594.439 31.777 3 4 -2 -5 659.374 37.452 1 2 5 4 589.667 37.159 2 -2 4 5 708.001 37.497 2 4 2 5 583.734 31.642 3 5 -4 -2 584.272 33.864 1 4 2 -5 641.561 38.147 1 5 4 -2 574.379 34.804 2 -5 -2 4 614.874 36.560 2 2 4 5 581.486 31.422 3 -4 5 -2 614.512 33.778 2 -2 4 -5 559.192 36.046 1 4 5 2 572.496 36.032 2 5 -2 -4 604.406 37.603 1 -4 -5 2 575.024 30.000 3 2 -5 4 624.230 34.459 3 5 2 4 600.655 30.606 3 -4 2 5 639.827 36.660 2 -2 -5 -4 572.088 32.724 3 5 -4 2 626.035 34.182 1 -2 5 4 673.994 38.123 2 -5 2 -4 610.699 37.051 1 -5 4 2 613.389 38.363 2 -2 -4 5 642.465 31.863 3 -5 -4 -2 592.055 30.738 3 4 -2 5 575.851 31.771 3 -4 -2 -5 554.647 34.812 1 5 4 3 627.601 37.988 2 4 3 5 625.158 33.646 3 5 -4 -3 597.853 35.892 1 -5 3 4 631.365 38.674 2 -4 -5 -3 630.971 34.280 3 4 -3 -5 640.697 37.175 1 -4 5 3 663.696 41.216 2 -4 3 -5 615.680 39.064 1 4 5 -3 615.505 36.103 2 -3 4 5 712.688 39.836 2 3 5 4 563.521 38.065 2 3 -4 5 622.200 35.444 3 -3 -5 4 668.195 33.238 3 4 -5 3 654.555 36.502 3 5 3 -4 648.055 39.349 1 -5 3 -4 621.685 38.022 1 5 -3 -4 605.758 37.472 1 -3 4 -5 614.409 38.102 1 -5 -4 -3 596.762 32.689 3 -5 4 3 641.134 40.120 2 -3 -4 5 677.551 32.760 3 -4 3 5 620.023 38.237 2 -3 -5 -4 601.722 34.276 3 3 4 5 577.607 33.052 3 -3 5 4 662.778 39.960 2 3 -5 4 639.069 36.399 3 3 5 -4 734.536 36.714 2 3 -4 -5 659.025 35.467 1 -4 5 -3 662.125 36.762 1 4 -3 5 529.516 33.017 3 4 3 -5 712.933 39.558 1 -5 -3 4 645.642 38.562 2 4 5 3 617.227 38.469 2 5 -4 3 615.193 35.855 1 5 4 -3 619.937 36.278 2 5 3 4 591.363 31.990 3 -5 -4 -4 410.547 25.955 3 -5 -4 4 419.914 29.982 2 -5 4 -4 469.456 30.131 1 -5 4 4 432.840 30.838 2 -4 -5 -4 484.564 28.168 3 -4 4 -5 423.465 30.172 1 -4 4 5 415.882 29.813 2 -4 5 4 458.044 32.101 2 4 -5 4 460.141 29.354 3 4 -4 -5 453.057 28.296 1 4 -4 5 468.610 28.572 3 4 4 5 398.955 26.133 3 4 5 -4 469.332 28.709 2 5 -4 -4 439.079 28.409 1 -5 0 -5 643.280 39.460 1 -5 0 5 553.042 36.360 2 -5 5 0 634.828 38.269 2 0 -5 -5 598.136 33.076 3 0 -5 5 641.255 34.574 3 5 0 -5 704.207 40.959 1 5 0 5 585.677 32.116 3 5 5 0 576.412 36.818 2 -5 -5 -1 1599.14 71.71 3 -5 -1 5 1618.88 83.56 2 -5 1 -5 1640.43 85.84 1 -5 1 5 1562.21 83.13 2 -5 5 -1 1639.57 82.99 2 -5 5 1 1625.90 85.68 2 -1 -5 -5 1652.62 75.00 3 -1 -5 5 1772.87 75.30 3 -1 5 5 1907.37 85.42 2 1 -5 -5 1604.24 73.34 3 1 -5 5 1729.70 76.71 3 5 -1 -5 1797.01 86.47 1 5 -1 5 1528.73 72.58 3 5 1 -5 1827.75 87.91 1 5 1 5 1602.81 73.05 3 5 5 -1 1543.77 82.73 2 5 5 1 1528.02 83.55 2 -5 -5 -2 522.486 29.240 3 -5 -2 -5 508.530 33.377 1 -5 -2 5 529.200 34.110 2 -5 2 5 518.283 34.083 2 -5 5 2 553.255 36.612 2 -2 -5 -5 515.803 31.106 3 -2 -5 5 559.060 30.617 3 -2 5 5 625.484 35.895 2 2 -5 5 595.737 33.634 3 5 -5 2 562.430 31.950 1 5 -2 -5 608.015 36.404 1 5 -2 5 468.103 28.914 3 5 2 -5 584.080 36.781 1 5 2 5 518.545 29.700 3 5 5 -2 528.762 33.325 2 5 5 2 517.395 34.674 2 -5 -5 -3 1403.73 64.23 3 -5 3 -5 1302.56 72.92 1 -5 3 5 1329.05 72.41 2 -5 5 3 1346.18 74.59 2 -3 -5 -5 1333.46 65.17 3 -3 -5 5 1431.86 63.72 3 -3 5 5 1552.49 74.31 2 3 -5 5 1398.92 67.20 3 5 -3 -5 1522.46 73.05 1 5 -3 5 1282.84 63.55 3 5 3 -5 1513.95 74.01 1 5 3 5 1284.29 62.95 3 5 5 -3 1386.01 71.27 2 5 5 3 1330.78 73.76 2 -5 -5 -4 419.008 26.750 3 -5 -5 4 441.601 30.474 2 -5 -4 -5 379.471 25.912 3 -5 4 -5 423.983 30.120 1 -5 4 5 380.598 28.879 2 -4 5 5 447.636 30.370 2 4 -5 5 430.837 28.976 3 5 -4 -5 440.922 28.248 1 -6 0 0 2527.79 124.34 2 0 -6 0 2687.97 109.13 3 0 0 -6 2490.53 126.67 1 0 0 6 2734.85 107.71 3 0 6 0 2615.15 123.54 2 6 0 0 2515.98 124.16 1 -6 0 -1 657.508 38.266 2 -6 0 1 635.320 38.832 2 -1 -6 0 628.431 32.723 3 -1 6 0 629.696 37.385 2 0 -1 -6 704.992 40.935 1 0 -1 6 705.146 32.651 3 0 1 -6 658.534 41.810 1 0 1 6 699.241 32.220 3 1 -6 0 668.683 33.671 3 1 6 0 627.366 37.310 2 6 0 -1 655.641 39.446 1 6 0 1 641.756 38.226 1 -6 1 0 666.353 39.282 2 -1 0 -6 600.901 39.529 1 -1 0 6 688.206 31.501 3 0 -6 -1 683.342 33.461 3 0 -6 1 670.834 33.767 3 0 6 -1 668.503 36.889 2 0 6 1 684.111 38.544 2 1 0 -6 630.720 39.747 1 1 0 6 663.866 32.618 3 6 -1 0 655.393 38.508 1 6 1 0 642.910 38.404 1 -6 -1 0 725.882 39.614 2 1 -6 1 881.053 42.474 3 1 -1 6 863.259 41.143 3 1 1 -6 920.562 51.197 1 1 1 6 927.345 41.165 3 1 -1 -6 887.511 48.473 1 -1 -1 -6 841.446 48.804 1 -1 6 -1 866.975 46.017 2 -1 6 1 884.964 47.882 2 1 -6 -1 872.774 41.603 3 -6 -1 -1 890.684 47.949 2 -6 -1 1 862.376 48.535 2 -6 1 -1 879.010 48.083 2 -6 1 1 823.254 48.360 2 -1 -6 -1 802.740 40.884 3 -1 -6 1 843.680 41.227 3 6 1 1 851.265 47.136 1 -1 -1 6 900.431 39.897 3 -1 1 -6 787.775 49.487 1 -1 1 6 942.953 39.683 3 6 -1 1 887.754 47.864 1 6 1 -1 821.829 48.219 1 6 -1 -1 817.198 47.784 1 1 6 1 843.496 47.269 2 1 6 -1 927.683 46.859 2 0 -6 -2 2378.30 100.84 3 0 -6 2 2331.05 101.50 3 0 6 -2 2327.12 111.90 2 -2 0 6 2564.17 97.64 3 -2 0 -6 2264.81 115.79 1 -6 2 0 2267.21 115.43 2 2 -6 0 2563.82 102.07 3 -6 -2 0 2506.90 116.28 2 -6 0 -2 2353.00 113.94 2 0 -2 6 2459.87 100.36 3 0 2 -6 2320.96 118.48 1 0 2 6 2549.36 99.36 3 -6 0 2 2233.92 115.25 2 -2 -6 0 2252.63 99.69 3 -2 6 0 2411.31 114.26 2 0 -2 -6 2317.65 114.51 1 2 6 0 2241.92 113.75 2 6 0 -2 2396.52 117.13 1 6 0 2 2330.08 114.17 1 6 2 0 2365.09 113.51 1 6 -2 0 2364.94 113.85 1 2 0 6 2417.79 100.56 3 2 0 -6 2446.69 115.68 1 0 6 2 2352.04 115.15 2 -6 -1 -2 614.612 35.660 2 6 -2 -1 587.811 35.451 1 2 1 6 572.789 30.704 3 -6 1 2 541.021 36.004 2 1 6 2 545.953 35.251 2 -2 -1 6 670.428 29.315 3 -2 1 -6 576.535 37.406 1 6 1 -2 557.256 37.241 1 1 -2 6 612.063 31.492 3 -1 -6 2 579.191 31.332 3 -1 6 -2 601.148 33.459 2 -2 -6 -1 553.465 30.601 3 1 -6 -2 626.096 31.461 3 6 -1 2 570.629 35.422 1 2 -1 -6 631.313 36.339 1 -1 2 6 652.425 29.288 3 1 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21.914 3 -4 7 0 426.388 28.130 2 0 -4 7 395.592 24.805 3 -7 0 -4 370.751 28.611 1 4 0 7 353.661 23.777 3 7 -4 0 372.470 25.627 1 -4 0 -7 372.773 30.319 1 0 -7 -4 361.399 24.179 3 0 7 4 421.742 28.932 2 -7 4 0 343.495 26.910 2 1 7 4 440.650 30.429 2 1 4 -7 452.902 30.088 1 1 -7 -4 421.935 25.822 3 -7 -1 -4 396.769 29.583 1 -4 -7 -1 398.656 24.750 3 7 -4 -1 384.948 27.313 1 -4 7 -1 440.749 28.333 2 -1 -4 7 433.717 25.558 3 1 4 7 445.707 25.121 3 -7 -4 -1 340.897 29.309 2 -4 -1 -7 396.045 30.694 1 -1 7 4 469.011 31.335 2 -7 -1 4 389.518 29.784 2 -1 4 -7 402.450 31.224 1 -4 -7 1 351.807 23.107 3 7 -4 1 407.776 27.510 1 -8 0 0 1187.54 67.70 2 0 -8 0 1282.08 58.27 3 0 0 -8 1151.72 67.18 1 0 0 8 1295.32 56.42 3 0 8 0 1284.60 65.97 2 8 0 0 1221.82 68.64 1 -8 0 -1 280.918 24.141 2 -8 0 1 296.742 25.035 2 -1 -8 0 294.540 19.992 3 -1 8 0 339.112 24.230 2 0 -1 -8 295.504 23.734 1 0 -1 8 311.694 19.362 3 0 1 8 328.304 19.505 3 1 -8 0 303.881 20.616 3 8 0 -1 286.557 26.445 1 8 0 1 275.396 24.895 1 -8 -1 0 296.334 25.134 2 -8 1 0 283.005 24.267 2 -1 0 8 297.937 18.467 3 0 -8 -1 313.729 20.724 3 0 8 -1 336.507 23.077 2 0 8 1 300.047 23.593 2 1 0 8 335.539 20.395 3 8 1 0 277.934 24.800 1 -8 -1 -1 405.224 31.300 2 -8 1 -1 410.742 30.397 2 -1 -1 8 455.478 24.428 3 -1 1 8 461.090 24.222 3 -1 8 -1 452.258 28.852 2 1 8 -1 450.942 28.934 2 8 1 -1 442.790 33.189 1 8 1 1 444.071 32.095 1 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 68708 _shelx_res_file ; TITL tak12_0m in Pm-3m Ca3PbO at 295K CELL 0.71073 4.8402 4.8402 4.8402 90.000 90.000 90.000 ZERR 1.00 0.0007 0.0007 0.0007 0.000 0.000 0.000 LATT 1 SYMM -X, -Y, Z SYMM -X, Y, -Z SYMM X, -Y, -Z SYMM Z, X, Y SYMM Z, -X, -Y SYMM -Z, -X, Y SYMM -Z, X, -Y SYMM Y, Z, X SYMM -Y, Z, -X SYMM Y, -Z, -X SYMM -Y, -Z, X SYMM Y, X, -Z SYMM -Y, -X, -Z SYMM Y, -X, Z SYMM -Y, X, Z SYMM X, Z, -Y SYMM -X, Z, Y SYMM -X, -Z, -Y SYMM X, -Z, Y SYMM Z, Y, -X SYMM Z, -Y, X SYMM -Z, Y, X SYMM -Z, -Y, -X SFAC O CA PB UNIT 1 3 1 TEMP 24.830 SIZE 0.05 0.08 0.14 ACTA L.S. 4 BOND FMAP 2 PLAN 20 WGHT 0.016500 0.259600 EXTI 0.096181 FVAR 1.10088 PB 3 0.500000 0.500000 0.500000 10.02083 0.00839 0.00839 = 0.00839 0.00000 0.00000 0.00000 CA 2 0.500000 0.000000 0.000000 10.06250 0.00780 0.01184 = 0.01184 0.00000 0.00000 0.00000 O 1 0.000000 0.000000 0.000000 10.02083 0.00899 0.00899 = 0.00899 0.00000 0.00000 0.00000 HKLF 4 REM tak12_0m in Pm-3m Ca3PbO at 295K REM R1 = 0.0118 for 86 Fo > 4sig(Fo) and 0.0118 for all 86 data REM 6 parameters refined using 0 restraints END WGHT 0.0160 0.2778 REM Highest difference peak 1.232, deepest hole -1.067, 1-sigma level 0.171 Q1 1 0.5000 0.4101 0.4101 10.25000 0.05 1.23 Q2 1 0.2123 0.5000 0.5000 10.12500 0.05 0.42 Q3 1 0.5000 0.1940 0.3901 10.50000 0.05 0.42 Q4 1 0.5000 0.0000 0.4212 10.25000 0.05 0.35 Q5 1 0.5000 0.2069 0.2069 10.25000 0.05 0.31 Q6 1 0.5000 0.2981 0.2981 10.25000 0.05 0.28 Q7 1 0.1547 0.3531 0.4290 11.00000 0.05 0.27 Q8 1 0.3919 0.3919 0.2741 10.50000 0.05 0.27 Q9 1 0.1159 0.1159 0.1159 10.16667 0.05 0.25 Q10 1 0.1432 0.5000 0.3649 10.50000 0.05 0.24 Q11 1 0.3730 0.3080 0.1735 11.00000 0.05 0.20 Q12 1 0.3045 0.1511 0.3045 10.50000 0.05 0.19 Q13 1 0.1786 0.1786 0.1786 10.16667 0.05 0.16 Q14 1 0.3542 0.3025 0.3542 10.50000 0.05 0.16 Q15 1 0.1517 0.0000 0.1517 10.25000 0.05 0.16 Q16 1 0.4211 0.1912 0.0000 10.50000 0.05 0.15 Q17 1 0.4177 0.1846 0.2370 11.00000 0.05 0.14 Q18 1 0.3577 0.0000 0.3577 10.25000 0.05 0.14 Q19 1 0.5000 0.3365 0.0000 10.25000 0.05 0.13 Q20 1 0.4046 0.2600 0.1128 11.00000 0.05 0.12 ; _shelx_res_checksum 80668 _shelxl_version_number 20.13 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pb Pb 0.5000 0.5000 0.5000 0.00839(16) Uani d 1 . . Ca Ca 0.5000 0.0000 0.0000 0.0105(2) Uani d 1 . . O O 0.0000 0.0000 0.0000 0.0090(13) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pb 0.00839(16) 0.00839(16) 0.00839(16) 0.000 0.000 0.000 Ca 0.0078(4) 0.0118(3) 0.0118(3) 0.000 0.000 0.000 O 0.0090(13) 0.0090(13) 0.0090(13) 0.000 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle Ca Pb Ca 9_665 . 120.0 Ca Pb Ca 9_665 9 180.0 Ca Pb Ca . 9 60.0 Ca Pb Ca 9_665 5_656 60.0 Ca Pb Ca . 5_656 120.0 Ca Pb Ca 9 5_656 120.0 Ca Pb Ca 9_665 1_566 60.0 Ca Pb Ca . 1_566 180.0 Ca Pb Ca 9 1_566 120.0 Ca Pb Ca 5_656 1_566 60.0 Ca Pb Ca 9_665 5 120.0 Ca Pb Ca . 5 60.0 Ca Pb Ca 9 5 60.0 Ca Pb Ca 5_656 5 180.0 Ca Pb Ca 1_566 5 120.0 Ca Pb Ca 9_665 1_565 60.0 Ca Pb Ca . 1_565 90.0 Ca Pb Ca 9 1_565 120.0 Ca Pb Ca 5_656 1_565 120.0 Ca Pb Ca 1_566 1_565 90.0 Ca Pb Ca 5 1_565 60.0 Ca Pb Ca 9_665 5_556 120.0 Ca Pb Ca . 5_556 120.0 Ca Pb Ca 9 5_556 60.0 Ca Pb Ca 5_656 5_556 90.0 Ca Pb Ca 1_566 5_556 60.0 Ca Pb Ca 5 5_556 90.0 Ca Pb Ca 1_565 5_556 120.0 Ca Pb Ca 9_665 5_655 60.0 Ca Pb Ca . 5_655 60.0 Ca Pb Ca 9 5_655 120.0 Ca Pb Ca 5_656 5_655 90.0 Ca Pb Ca 1_566 5_655 120.0 Ca Pb Ca 5 5_655 90.0 Ca Pb Ca 1_565 5_655 60.0 Ca Pb Ca 5_556 5_655 180.0 Ca Pb Ca 9_665 1_556 120.0 Ca Pb Ca . 1_556 90.0 Ca Pb Ca 9 1_556 60.0 Ca Pb Ca 5_656 1_556 60.0 Ca Pb Ca 1_566 1_556 90.0 Ca Pb Ca 5 1_556 120.0 Ca Pb Ca 1_565 1_556 180.0 Ca Pb Ca 5_556 1_556 60.0 Ca Pb Ca 5_655 1_556 120.0 Ca Pb Ca 9_665 9_655 90.0 Ca Pb Ca . 9_655 60.0 Ca Pb Ca 9 9_655 90.0 Ca Pb Ca 5_656 9_655 60.0 Ca Pb Ca 1_566 9_655 120.0 Ca Pb Ca 5 9_655 120.0 Ca Pb Ca 1_565 9_655 120.0 Ca Pb Ca 5_556 9_655 120.0 Ca Pb Ca 5_655 9_655 60.0 Ca Pb Ca 1_556 9_655 60.0 Ca Pb Ca 9_665 9_565 90.0 Ca Pb Ca . 9_565 120.0 Ca Pb Ca 9 9_565 90.0 Ca Pb Ca 5_656 9_565 120.0 Ca Pb Ca 1_566 9_565 60.0 Ca Pb Ca 5 9_565 60.0 Ca Pb Ca 1_565 9_565 60.0 Ca Pb Ca 5_556 9_565 60.0 Ca Pb Ca 5_655 9_565 120.0 Ca Pb Ca 1_556 9_565 120.0 Ca Pb Ca 9_655 9_565 180.0 O Ca O 1_655 . 180.0 O Ca Pb 1_655 . 90.0 O Ca Pb . . 90.0 O Ca Pb 1_655 1_544 90.0 O Ca Pb . 1_544 90.0 Pb Ca Pb . 1_544 180.0 O Ca Ca 1_655 9_655 45.0 O Ca Ca . 9_655 135.0 Pb Ca Ca . 9_655 60.0 Pb Ca Ca 1_544 9_655 120.0 O Ca Ca 1_655 9_554 135.0 O Ca Ca . 9_554 45.0 Pb Ca Ca . 9_554 120.0 Pb Ca Ca 1_544 9_554 60.0 Ca Ca Ca 9_655 9_554 180.0 O Ca Ca 1_655 5_545 135.0 O Ca Ca . 5_545 45.0 Pb Ca Ca . 5_545 120.0 Pb Ca Ca 1_544 5_545 60.0 Ca Ca Ca 9_655 5_545 120.0 Ca Ca Ca 9_554 5_545 60.0 O Ca Ca 1_655 5_655 45.0 O Ca Ca . 5_655 135.0 Pb Ca Ca . 5_655 60.0 Pb Ca Ca 1_544 5_655 120.0 Ca Ca Ca 9_655 5_655 60.0 Ca Ca Ca 9_554 5_655 120.0 Ca Ca Ca 5_545 5_655 180.0 O Ca Pb 1_655 1_554 90.0 O Ca Pb . 1_554 90.0 Pb Ca Pb . 1_554 90.0 Pb Ca Pb 1_544 1_554 90.0 Ca Ca Pb 9_655 1_554 120.0 Ca Ca Pb 9_554 1_554 60.0 Ca Ca Pb 5_545 1_554 120.0 Ca Ca Pb 5_655 1_554 60.0 O Ca Ca 1_655 5 135.0 O Ca Ca . 5 45.0 Pb Ca Ca . 5 60.0 Pb Ca Ca 1_544 5 120.0 Ca Ca Ca 9_655 5 120.0 Ca Ca Ca 9_554 5 60.0 Ca Ca Ca 5_545 5 90.0 Ca Ca Ca 5_655 5 90.0 Pb Ca Ca 1_554 5 60.0 O Ca Ca 1_655 5_645 45.0 O Ca Ca . 5_645 135.0 Pb Ca Ca . 5_645 120.0 Pb Ca Ca 1_544 5_645 60.0 Ca Ca Ca 9_655 5_645 60.0 Ca Ca Ca 9_554 5_645 120.0 Ca Ca Ca 5_545 5_645 90.0 Ca Ca Ca 5_655 5_645 90.0 Pb Ca Ca 1_554 5_645 120.0 Ca Ca Ca 5 5_645 180.0 O Ca Ca 1_655 9_654 45.0 O Ca Ca . 9_654 135.0 Pb Ca Ca . 9_654 120.0 Pb Ca Ca 1_544 9_654 60.0 Ca Ca Ca 9_655 9_654 90.0 Ca Ca Ca 9_554 9_654 90.0 Ca Ca Ca 5_545 9_654 120.0 Ca Ca Ca 5_655 9_654 60.0 Pb Ca Ca 1_554 9_654 60.0 Ca Ca Ca 5 9_654 120.0 Ca Ca Ca 5_645 9_654 60.0 Ca O Ca 9 . 90.0 Ca O Ca 9 1_455 90.0 Ca O Ca . 1_455 180.0 Ca O Ca 9 5_545 90.0 Ca O Ca . 5_545 90.0 Ca O Ca 1_455 5_545 90.0 Ca O Ca 9 5 90.0 Ca O Ca . 5 90.0 Ca O Ca 1_455 5 90.0 Ca O Ca 5_545 5 180.0 Ca O Ca 9 9_554 180.0 Ca O Ca . 9_554 90.0 Ca O Ca 1_455 9_554 90.0 Ca O Ca 5_545 9_554 90.0 Ca O Ca 5 9_554 90.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Pb Ca 9_665 3.4225(5) Pb Ca . 3.4225(5) Pb Ca 9 3.4225(5) Pb Ca 5_656 3.4225(5) Pb Ca 1_566 3.4225(5) Pb Ca 5 3.4225(5) Pb Ca 1_565 3.4225(5) Pb Ca 5_556 3.4225(5) Pb Ca 5_655 3.4225(5) Pb Ca 1_556 3.4225(5) Pb Ca 9_655 3.4225(5) Pb Ca 9_565 3.4225(5) Ca O 1_655 2.4201(4) Ca O . 2.4201(4) Ca Pb 1_544 3.4225(5) Ca Ca 9_655 3.4225(5) Ca Ca 9_554 3.4225(5) Ca Ca 5_545 3.4225(5) Ca Ca 5_655 3.4225(5) Ca Pb 1_554 3.4225(5) Ca Ca 5 3.4225(5) Ca Ca 5_645 3.4225(5) Ca Ca 9_654 3.4225(5) O Ca 9 2.4201(4) O Ca 1_455 2.4201(4) O Ca 5_545 2.4201(4) O Ca 5 2.4201(4) O Ca 9_554 2.4201(4) _cod_database_fobs_code 2023387