#------------------------------------------------------------------------------ #$Date: 2022-02-23 12:09:43 +0200 (Wed, 23 Feb 2022) $ #$Revision: 273129 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/35/4513566.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4513566 loop_ _publ_author_name 'Gu\'nka, Piotr A.' 'Dziubek, Kamil F.' 'G\/ladysiak, Andrzej' 'Dranka, Maciej' 'Piechota, Jacek' 'Hanfland, Michael' 'Katrusiak, Andrzej' 'Zachara, Janusz' _publ_section_title ; Compressed Arsenolite As4O6and Its Helium Clathrate As4O6·2He ; _journal_issue 8 _journal_name_full 'Crystal Growth & Design' _journal_page_first 3740 _journal_paper_doi 10.1021/acs.cgd.5b00390 _journal_volume 15 _journal_year 2015 _chemical_formula_moiety 'As4 O6' _chemical_formula_sum 'As4 O6' _chemical_formula_weight 395.69 _chemical_name_common arsenolite _space_group_crystal_system cubic _space_group_IT_number 227 _space_group_name_Hall '-F 4vw 2vw 3' _space_group_name_H-M_alt 'F d -3 m :2' _symmetry_space_group_name_Hall '-F 4vw 2vw 3' _symmetry_space_group_name_H-M 'F d -3 m :2' _atom_sites_solution_primary direct _audit_creation_date 2014-10-24 _audit_creation_method ; Olex2 1.2-beta (compiled 2014.10.22 svn.r3046 for OlexSys, GUI svn.r4928) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 11.0746(2) _cell_length_b 11.0746(2) _cell_length_c 11.0746(2) _cell_measurement_pressure 100(1) _cell_measurement_reflns_used 346 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 19.9760 _cell_measurement_theta_min 1.8540 _cell_volume 1358.26(4) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _computing_structure_solution 'ShelXT (Sheldrick, 2008)' _diffrn_ambient_environment He _diffrn_ambient_pressure 100(1) _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.925 _diffrn_measured_fraction_theta_max 0.715 _diffrn_measurement_details ; 1 phi 148.00 212.00 0.5000 1.0000 omega____ theta____ kappa____ phi______ frames 0.0000 0.0000 0.0000 - 128 ; _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'MAR-CrysAlisPro-abstract goniometer: imported MAR images' _diffrn_measurement_method '\p scans' _diffrn_orient_matrix_UB_11 0.0303208000 _diffrn_orient_matrix_UB_12 0.0219041000 _diffrn_orient_matrix_UB_13 -0.0010344000 _diffrn_orient_matrix_UB_21 0.0109956000 _diffrn_orient_matrix_UB_22 -0.0167136000 _diffrn_orient_matrix_UB_23 -0.0315999000 _diffrn_orient_matrix_UB_31 -0.0189621000 _diffrn_orient_matrix_UB_32 0.0252932000 _diffrn_orient_matrix_UB_33 -0.0199889000 _diffrn_radiation_monochromator synchrotron _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 0.41427 _diffrn_reflns_av_R_equivalents 0.0321 _diffrn_reflns_av_unetI/netI 0.0203 _diffrn_reflns_laue_measured_fraction_full 0.925 _diffrn_reflns_laue_measured_fraction_max 0.715 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 632 _diffrn_reflns_point_group_measured_fraction_full 0.925 _diffrn_reflns_point_group_measured_fraction_max 0.715 _diffrn_reflns_theta_full 14.392 _diffrn_reflns_theta_max 20.634 _diffrn_reflns_theta_min 3.032 _diffrn_source synchrotron _exptl_absorpt_coefficient_mu 4.471 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.83236 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_density_diffrn 3.870 _exptl_crystal_description block _exptl_crystal_F_000 1440 _exptl_crystal_size_max 0.065 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.567 _refine_diff_density_min -0.562 _refine_diff_density_rms 0.150 _refine_ls_extinction_coef 0.0093(17) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.339 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 9 _refine_ls_number_reflns 143 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.339 _refine_ls_R_factor_all 0.0262 _refine_ls_R_factor_gt 0.0223 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+3.9990P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0564 _refine_ls_wR_factor_ref 0.0631 _reflns_Friedel_coverage 0.000 _reflns_number_gt 132 _reflns_number_total 143 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cg5b00390_si_002.cif _cod_data_source_block marseno_006 _cod_depositor_comments ; 2022-02-23 Space group name changed to comply with IUCR recomendations miguel ; _cod_original_cell_volume 1358.26(7) _cod_database_code 4513566 _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. ; _olex2_refinement_description ; 1. Others Fixed U13: O1(0) Fixed U23: O1(0) Fixed X: O1(0.375) Fixed Y: O1(0.375) ; _shelx_res_file ; marseno_006.res created by SHELXL-2014/7 TITL marseno_006_a.res in Fd-3m CELL 0.41427 11.0746 11.0746 11.0746 90 90 90 ZERR 8 0.0002 0.0002 0.0002 0 0 0 LATT 4 SYMM 0.75-X,0.25-Y,0.5+Z SYMM 0.25-X,0.5+Y,0.75-Z SYMM 0.5+X,0.75-Y,0.25-Z SYMM +Z,+X,+Y SYMM 0.5+Z,0.75-X,0.25-Y SYMM 0.75-Z,0.25-X,0.5+Y SYMM 0.25-Z,0.5+X,0.75-Y SYMM +Y,+Z,+X SYMM 0.25-Y,0.5+Z,0.75-X SYMM 0.5+Y,0.75-Z,0.25-X SYMM 0.75-Y,0.25-Z,0.5+X SYMM 0.75+Y,0.25+X,0.5-Z SYMM -Y,-X,-Z SYMM 0.25+Y,0.5-X,0.75+Z SYMM 0.5-Y,0.75+X,0.25+Z SYMM 0.75+X,0.25+Z,0.5-Y SYMM 0.5-X,0.75+Z,0.25+Y SYMM -X,-Z,-Y SYMM 0.25+X,0.5-Z,0.75+Y SYMM 0.75+Z,0.25+Y,0.5-X SYMM 0.25+Z,0.5-Y,0.75+X SYMM 0.5-Z,0.75+Y,0.25+X SYMM -Z,-Y,-X SFAC As O DISP As 0.311 0.799 1882.762 DISP O 0.002 0.002 10.067 UNIT 32.00064 48 L.S. 10 PLAN 20 REM Old TITL marseno_006 in Fd-3m #227 BOND $H LIST 6 fmap 2 acta REM E:/X-Ray_Data_Backup/ESRF_id09_2014_10/data/arsenolite/arseno_006/str REM uct/olex2_marseno_006/marseno_006.hkl WGHT 0.030000 3.999000 EXTI 0.009258 FVAR 1.49863 AS1 1 0.272143 0.272143 0.272143 10.16667 0.01767 0.01767 = 0.01767 -0.00174 -0.00174 -0.00174 O1 2 0.375000 0.375000 0.201250 10.25000 0.02062 0.02062 = 0.01552 0.00000 0.00000 -0.00307 HKLF 4 REM marseno_006_a.res in Fd-3m REM R1 = 0.0223 for 132 Fo > 4sig(Fo) and 0.0262 for all 143 data REM 9 parameters refined using 0 restraints END WGHT 0.0304 3.9993 REM Highest difference peak 0.567, deepest hole -0.562, 1-sigma level 0.150 Q1 1 0.5000 0.5000 0.0000 10.08333 0.05 0.57 Q2 1 0.1620 0.2680 0.2680 10.50000 0.05 0.56 Q3 1 0.2193 0.2193 0.2193 10.16667 0.05 0.52 Q4 1 0.4319 0.3922 0.2266 11.00000 0.05 0.46 Q5 1 0.3750 0.3750 0.1720 10.25000 0.05 0.46 Q6 1 0.3651 0.4547 0.1968 11.00000 0.05 0.40 Q7 1 0.3223 0.4277 0.2256 10.50000 0.05 0.36 Q8 1 0.5000 0.4463 0.0537 10.50000 0.05 0.33 Q9 1 0.4098 0.3096 0.1886 11.00000 0.05 0.32 Q10 1 0.2710 0.1796 0.1796 10.50000 0.05 0.31 Q11 1 0.3750 0.3750 0.3076 10.25000 0.05 0.31 Q12 1 0.2404 0.2404 0.0951 10.50000 0.05 0.31 Q13 1 0.4244 0.4244 0.1368 10.50000 0.05 0.29 Q14 1 0.1838 0.1838 0.1475 10.50000 0.05 0.27 Q15 1 0.2021 0.1310 0.2021 10.50000 0.05 0.27 Q16 1 0.1185 0.2340 0.2775 11.00000 0.05 0.26 Q17 1 0.0961 0.2085 0.2085 10.50000 0.05 0.23 Q18 1 0.4846 0.3371 0.1148 11.00000 0.05 0.21 Q19 1 0.3538 0.3538 -0.0015 10.50000 0.05 0.17 Q20 1 0.4941 0.2663 0.2277 10.33333 0.05 0.15 ; _shelx_res_checksum 38864 _shelx_hkl_file ; 0 0 2 3.13207 7.30163 1 2 -2 0 5792.76 185.904 1 -2 2 0 6288.60 200.680 1 0 2 2 6381.75 268.714 1 -1 -1 -3 8572.56 337.323 1 1 -1 3 8981.00 268.588 1 1 -1 -3 8574.28 335.202 1 -1 3 1 9093.12 320.186 1 1 -3 -3 222747. 3522.02 1 -3 1 3 214429. 3417.34 1 -3 3 1 231458. 3371.56 1 -1 3 3 228675. 3524.78 1 3 -1 -3 228646. 3434.11 1 3 -3 -1 218173. 3296.94 1 3 -3 -3 108757. 1951.16 1 -3 3 3 104381. 1974.98 1 2 0 -4 2.50994 16.8980 1 0 2 4 8.22511 17.7146 1 2 -4 0 2.51375 9.92075 1 -2 0 -4 39.9419 30.7806 1 2 -2 4 60692.1 1067.69 1 -2 2 -4 59258.5 1054.98 1 -2 4 2 64232.1 1303.61 1 -2 2 4 66907.0 1414.44 1 2 -2 -4 65977.0 1341.85 1 2 -4 2 60982.2 956.022 1 2 -4 -2 67359.9 1333.82 1 -4 4 2 76685.8 1523.32 1 4 -4 -2 71691.4 1413.03 1 -2 4 4 73871.6 1603.55 1 -4 4 -2 70693.3 1128.22 1 2 -4 -4 74173.2 1603.22 1 4 -2 -4 71964.2 1503.45 1 -1 1 5 95660.2 1909.58 1 1 1 -5 98311.2 1735.60 1 1 1 5 94454.1 1839.98 1 -1 -1 -5 97758.6 1895.58 1 -1 1 -5 100986. 1727.08 1 -1 -1 5 95495.9 1787.61 1 1 3 5 34463.3 903.459 1 3 -5 1 34300.1 619.941 1 3 -5 -1 35018.9 785.523 1 3 -1 -5 32518.1 838.913 1 -3 1 -5 32513.2 718.266 1 1 -5 -3 32218.5 898.059 1 -1 5 3 34322.0 872.045 1 -3 1 5 34801.1 924.664 1 -3 5 1 35336.3 798.889 1 1 -3 5 35916.6 678.620 1 -1 3 5 32437.9 916.314 1 3 -5 -3 10632.9 506.931 1 -3 3 -5 12636.0 338.682 1 -5 3 3 12871.6 560.918 1 -3 5 3 11659.2 532.092 1 -3 3 5 12197.9 578.703 1 3 -3 -5 9854.42 509.950 1 1 -5 -5 321033. 5324.68 1 -5 3 5 42625.4 1202.90 1 3 -5 -5 40786.7 1180.43 1 5 -3 -5 42537.4 1126.03 1 -3 5 5 40242.0 1201.20 1 -5 5 -3 36794.2 660.737 1 5 -5 -3 39100.3 1015.91 1 5 -5 -5 210903. 3688.79 1 -5 5 5 216192. 3906.94 1 0 0 6 17.3506 30.4245 1 0 0 -6 4.37027 24.9426 1 0 2 6 4213.93 324.650 1 0 -2 -6 4063.14 337.482 1 -2 0 -6 4627.63 316.837 1 2 -6 0 4880.12 278.014 1 2 0 -6 4166.60 296.229 1 0 2 -6 4985.32 266.132 1 2 0 6 4395.33 291.849 1 -2 2 6 296101. 4873.33 1 2 -6 -2 298013. 4645.18 1 0 -4 -6 120.158 71.1877 1 -4 6 0 13.7250 19.1902 1 4 -6 -2 25009.9 784.191 1 4 -6 2 26115.0 520.387 1 -2 4 6 24964.1 915.064 1 2 -4 6 25077.0 616.802 1 2 -4 -6 24530.7 905.427 1 2 -6 -4 22606.8 874.073 1 4 -2 -6 23614.3 821.788 1 -4 6 2 24343.0 800.660 1 -4 2 -6 24641.5 669.203 1 -6 4 2 25876.9 835.660 1 -4 2 6 25277.5 902.177 1 -4 6 4 25898.8 919.402 1 6 -4 -4 23239.0 813.809 1 4 -4 -6 23762.1 924.718 1 -6 4 4 23027.8 879.279 1 -4 4 6 25316.5 1001.96 1 4 -6 -4 25918.1 889.033 1 -6 6 2 111132. 2143.93 1 -2 6 6 108184. 2355.22 1 2 -6 -6 112452. 2444.12 1 -6 6 -2 96402.7 1723.99 1 2 -6 6 96752.1 1653.68 1 6 -6 -2 114758. 2039.26 1 -4 6 6 60875.4 1718.86 1 6 -6 -4 64668.5 1548.62 1 -6 6 4 70252.5 1786.45 1 4 -6 -6 59649.0 1653.28 1 6 -4 -6 64611.2 1617.06 1 -6 4 6 67417.3 1774.85 1 6 -6 -6 32557.6 1114.14 1 -6 6 6 33260.9 1292.39 1 -1 -1 7 57611.6 1398.45 1 1 1 -7 63322.6 1380.21 1 -1 -1 -7 61056.2 1480.38 1 1 -1 7 61262.7 1359.13 1 -1 1 -7 60248.5 1325.67 1 1 -1 -7 60031.0 1447.66 1 -1 1 7 58181.1 1498.27 1 -1 3 -7 122034. 2138.72 1 -3 -1 -7 127877. 2470.53 1 1 3 7 131048. 2515.97 1 1 -3 -7 131140. 2592.71 1 -3 1 7 125918. 2541.32 1 -1 -3 -7 129233. 2584.79 1 3 -7 1 130724. 2128.83 1 -3 7 1 132976. 2264.23 1 1 -3 7 125160. 2212.05 1 3 -1 -7 136466. 2511.07 1 3 -7 -1 133163. 2351.27 1 -3 3 7 306869. 5131.72 1 3 -7 -3 291395. 4889.29 1 1 -5 -7 25335.6 1035.08 1 -7 5 1 26531.6 846.494 1 5 -7 1 27391.0 655.780 1 -1 5 7 24365.9 1001.78 1 -5 7 1 25756.9 827.347 1 5 -7 -1 26248.0 785.493 1 -5 7 -1 27617.8 725.360 1 1 -7 -5 26388.3 1029.19 1 1 -5 7 26512.3 720.259 1 -3 5 7 7901.57 538.076 1 -3 7 5 6263.39 473.409 1 -5 3 -7 7318.86 332.272 1 -5 3 7 7450.86 534.660 1 5 -3 -7 7189.29 476.767 1 3 -7 -5 6537.51 491.402 1 -7 5 3 6651.39 457.468 1 5 -7 -3 7153.20 441.328 1 3 -5 -7 7739.58 533.754 1 3 -5 7 7857.33 294.566 1 -5 7 3 7064.14 454.251 1 3 -7 5 7086.62 179.545 1 -7 5 5 1192.88 210.231 1 5 -5 -7 959.279 190.433 1 -5 7 5 1540.31 239.634 1 7 -5 -5 1082.67 173.256 1 -5 5 7 1330.57 239.059 1 5 -7 -5 992.042 191.194 1 -7 7 -1 63163.5 1339.57 1 -1 7 7 60509.5 1707.59 1 -7 7 1 62157.6 1509.56 1 1 -7 -7 60669.1 1873.82 1 -7 7 3 157503. 2917.05 1 7 -7 -3 117162. 2489.94 1 3 -7 -7 140117. 3014.94 1 -3 7 7 140137. 2991.30 1 3 -7 7 127188. 2017.97 1 -7 7 -3 131886. 2085.57 1 -7 7 5 3263.06 389.465 1 7 -7 -5 4044.51 377.512 1 -7 5 7 4010.87 432.885 1 -5 7 7 2698.24 377.244 1 7 -5 -7 3302.75 359.101 1 5 -7 -7 3883.42 392.452 1 -7 5 -7 3605.74 188.883 1 7 -7 -7 111953. 2618.54 1 -7 7 7 108204. 2788.19 1 0 0 8 187177. 3357.22 1 0 0 -8 177962. 3205.79 1 0 2 -8 53.4592 42.7559 1 0 -2 8 1.52952 24.5806 1 -2 0 -8 24.6136 35.7311 1 2 0 8 40.3474 39.0763 1 0 -2 -8 38.1003 43.0148 1 2 0 -8 44.0913 44.1277 1 2 -2 8 7974.63 415.416 1 -2 2 8 7397.47 519.953 1 2 -8 -2 6950.12 444.726 1 2 2 8 7555.23 463.509 1 -2 -2 8 8283.81 481.388 1 2 -2 -8 6535.50 470.635 1 -2 -2 -8 8221.57 543.428 1 -2 2 -8 8195.33 412.882 1 4 -8 0 82256.7 1656.13 1 0 -4 -8 80251.8 2066.20 1 0 4 8 85144.9 2073.66 1 -4 0 -8 82023.9 1818.36 1 -2 4 8 110040. 2458.14 1 4 -8 -2 112553. 2244.19 1 2 -4 -8 109784. 2439.93 1 4 -8 2 102119. 1809.67 1 4 -2 -8 112608. 2361.69 1 -4 2 -8 110485. 2055.48 1 -4 2 8 112995. 2481.14 1 -4 8 2 110417. 2188.33 1 2 -8 -4 104117. 2358.58 1 -4 4 8 17675.9 916.674 1 4 -4 -8 22185.3 943.621 1 -4 8 4 19367.2 862.423 1 4 -8 -4 19937.9 855.306 1 -4 4 -8 21954.9 585.449 1 -6 8 0 5.04250 21.8269 1 0 -6 -8 5.88358 55.9046 1 -8 6 0 26.3245 32.5417 1 2 -8 -6 6367.39 544.082 1 6 -8 -2 6190.46 388.352 1 -8 6 2 6024.55 418.805 1 2 -6 -8 7528.59 580.884 1 -6 8 -2 6730.61 290.278 1 -2 8 6 6213.34 494.885 1 -2 6 8 6071.10 530.265 1 -6 8 2 6103.57 425.317 1 -4 8 6 38325.2 1367.93 1 6 -8 -4 38965.9 1255.76 1 -6 4 -8 40848.0 919.893 1 6 -4 -8 37851.8 1305.17 1 -4 6 8 38537.3 1409.47 1 -6 4 8 39252.0 1459.23 1 4 -8 -6 36861.3 1330.00 1 -8 6 4 37968.7 1286.59 1 4 -6 -8 39714.7 1405.83 1 -6 8 4 36197.8 1269.82 1 6 -8 -6 33065.6 1254.57 1 6 -6 -8 31808.2 1206.22 1 -8 6 6 32878.8 1296.14 1 -6 6 8 28768.4 1330.15 1 8 -6 -6 32741.1 1167.59 1 -6 8 6 31569.8 1266.24 1 -8 8 0 4920.73 363.990 1 -8 8 2 180166. 3392.80 1 2 -8 -8 180908. 3911.29 1 -2 8 8 185448. 3747.21 1 8 -8 -4 18226.4 797.616 1 -4 8 8 17659.9 972.179 1 4 -8 -8 16239.2 947.480 1 -8 8 4 17836.6 900.018 1 6 -8 -8 66357.0 2067.72 1 -8 8 6 66332.8 2047.11 1 8 -6 -8 71440.2 2040.81 1 8 -8 -6 66108.6 1845.95 1 -6 8 8 59240.7 1998.14 1 -8 6 8 62888.2 2076.71 1 8 -8 -8 1649.17 291.574 1 -1 1 9 151217. 2972.91 1 -1 1 -9 129846. 2609.43 1 -1 -1 9 144805. 2834.41 1 -1 -1 -9 155133. 2914.60 1 1 1 -9 123825. 2604.90 1 1 1 9 142293. 2805.01 1 1 -1 9 145235. 2708.64 1 1 -1 -9 147450. 2847.80 1 1 -3 9 95072.5 1974.37 1 -3 1 -9 95761.0 2007.95 1 -1 3 9 92895.5 2256.84 1 -3 1 9 96811.5 2308.54 1 3 -1 -9 91388.6 2143.20 1 1 -3 -9 86872.9 2186.64 1 -1 3 -9 94882.0 1850.33 1 3 -9 -1 92825.3 1999.86 1 -1 -3 -9 92748.5 2294.23 1 3 -1 9 94347.7 1946.66 1 -1 -3 9 96103.2 2049.81 1 1 3 9 90144.5 2180.21 1 3 -9 1 95732.5 1863.24 1 -3 -1 9 99138.5 2235.12 1 -3 -1 -9 100192. 2245.48 1 3 -3 -9 19313.2 905.511 1 -3 3 9 20371.9 958.539 1 3 -3 9 19757.0 685.607 1 3 -9 -3 18143.3 834.772 1 -3 3 -9 19122.7 653.635 1 1 5 9 105625. 2471.11 1 5 -9 1 104858. 1928.58 1 1 -5 -9 106714. 2635.20 1 1 -5 9 108035. 2102.51 1 -1 5 9 106509. 2584.69 1 5 -9 -1 109403. 2144.96 1 -5 1 -9 108817. 2212.39 1 -5 9 1 110552. 2138.52 1 -1 -5 -9 111589. 2771.76 1 5 -9 3 16814.0 434.314 1 -5 3 -9 16678.1 611.484 1 -5 3 9 16113.7 900.785 1 5 -3 -9 16501.2 819.015 1 -5 9 3 17247.7 797.513 1 3 -9 -5 15430.9 851.308 1 3 -5 9 15687.4 559.549 1 5 -9 -3 15206.1 715.346 1 -3 5 9 17227.1 896.953 1 -3 9 5 17065.4 817.582 1 -5 5 9 117929. 2994.03 1 5 -9 -5 123855. 2722.93 1 -5 5 -9 119065. 1989.07 1 -5 9 5 126018. 2786.52 1 7 -9 -1 1922.67 214.638 1 1 -7 -9 1105.72 268.290 1 -9 7 1 1752.77 229.238 1 -7 9 -1 1900.75 191.366 1 -9 7 -1 1640.02 203.368 1 -7 9 1 1396.38 211.445 1 -1 7 9 1968.23 307.926 1 3 -9 -7 27260.1 1252.29 1 7 -9 -3 27577.9 965.911 1 -9 7 3 27151.2 1057.50 1 3 -7 -9 26067.0 1230.60 1 -3 9 7 27809.5 1171.74 1 -3 7 9 27186.1 1237.43 1 -7 9 3 26555.9 1047.70 1 3 -7 9 29375.7 717.207 1 -5 9 7 1679.68 284.667 1 7 -5 -9 1201.21 238.779 1 -7 9 5 1574.10 260.746 1 -5 7 9 1484.01 294.278 1 7 -9 -5 1427.34 253.217 1 5 -9 -7 1538.09 275.628 1 -7 5 -9 1700.74 138.488 1 -7 5 9 1353.98 286.467 1 5 -7 -9 1447.90 265.304 1 -9 7 5 1704.87 292.733 1 -7 9 7 16230.2 953.597 1 7 -9 -7 15895.0 879.633 1 -9 7 7 15463.5 962.889 1 7 -7 -9 16770.4 958.869 1 -9 9 1 19822.9 844.445 1 -9 9 -1 19079.5 711.086 1 -9 9 3 8163.60 586.349 1 3 -9 -9 7948.09 728.718 1 -3 9 9 8218.19 702.638 1 -9 9 -3 8322.51 356.797 1 -9 9 5 53768.3 1821.11 1 5 -9 -9 56574.3 1996.00 1 9 -9 -7 13493.8 830.003 1 0 0 -10 85.3297 73.2521 1 0 -2 10 36426.9 1169.88 1 -2 0 10 35608.1 1293.75 1 2 0 -10 36792.5 1213.55 1 -2 0 -10 35396.7 1161.48 1 0 2 -10 35849.4 1062.09 1 0 -2 -10 34086.0 1234.97 1 2 0 10 36356.5 1208.25 1 0 2 10 33950.4 1259.11 1 -2 2 10 8522.57 641.995 1 2 -2 -10 9573.56 621.287 1 -2 -2 -10 9907.78 656.794 1 -2 -2 10 10861.8 644.808 1 2 -2 10 9916.15 544.917 1 2 2 10 9168.11 583.930 1 -2 2 -10 10572.8 537.921 1 0 4 10 32.7796 45.8316 1 0 -4 10 26.5302 41.5360 1 -4 0 10 39.6468 52.4582 1 -4 0 -10 30.4620 54.3128 1 4 -10 0 4.64621 27.6930 1 0 -4 -10 41.7829 62.7388 1 -2 -4 -10 32779.2 1354.55 1 4 -10 2 30509.6 847.281 1 4 -10 -2 29660.2 1076.45 1 -4 2 10 29087.4 1261.34 1 -4 2 -10 29788.5 976.278 1 4 -2 -10 28191.1 1166.75 1 -2 4 10 28852.8 1232.98 1 -2 4 -10 31448.0 885.856 1 2 -4 10 31698.7 959.290 1 2 -4 -10 29988.4 1208.50 1 4 -10 4 1423.00 128.988 1 4 -4 -10 1835.47 273.525 1 -4 4 -10 1560.96 171.112 1 -4 4 10 1634.87 293.382 1 4 -10 -4 1464.54 258.729 1 -4 10 4 1712.59 235.130 1 0 -6 -10 103152. 2786.04 1 0 6 10 104966. 2610.86 1 6 -10 0 108550. 2084.39 1 -6 2 -10 2424.39 267.620 1 2 -6 10 1831.75 221.675 1 -6 10 2 2289.05 266.936 1 2 -6 -10 1418.16 316.145 1 6 -10 2 2150.70 177.326 1 -2 6 10 2570.82 377.189 1 6 -10 -2 2180.25 263.735 1 -6 4 10 105854. 2838.37 1 4 -10 -6 101138. 2645.53 1 -6 4 -10 108867. 1983.66 1 -4 10 6 101697. 2537.32 1 6 -4 -10 107542. 2630.14 1 -6 10 4 106133. 2510.65 1 6 -10 -4 102111. 2411.30 1 -4 6 10 99442.3 2720.00 1 4 -6 -10 102750. 2704.05 1 -6 10 6 204.025 119.615 1 6 -6 -10 35.9221 82.4961 1 6 -10 -6 90.4051 76.1244 1 -10 8 0 99.8371 59.8715 1 -8 10 2 122.277 62.4464 1 8 -10 -2 51.3767 42.9927 1 2 -8 -10 43.7162 84.7203 1 -10 8 2 17.9072 51.5856 1 -10 8 -2 199.948 67.9101 1 -8 4 -10 2013.89 203.680 1 4 -10 -8 2134.15 350.701 1 -8 10 4 1829.77 283.809 1 -10 8 -4 1539.55 155.853 1 4 -8 -10 1908.34 331.051 1 8 -10 -4 1748.68 252.969 1 -10 8 4 2036.82 319.828 1 -4 10 8 1980.66 336.748 1 -10 8 6 15740.7 975.178 1 8 -10 -6 16200.5 879.151 1 -8 10 6 15684.0 949.267 1 6 -10 -8 15817.0 981.946 1 -10 10 0 143866. 2795.45 1 -10 10 2 134.255 98.6170 1 -10 10 4 92526.3 2526.63 1 10 -10 -6 36.6522 46.8797 1 -1 1 -11 115355. 2487.01 1 1 -1 -11 119160. 2682.61 1 -1 -1 11 109585. 2582.00 1 1 1 -11 119138. 2508.78 1 -1 -1 -11 113042. 2578.88 1 1 1 11 109046. 2561.51 1 1 -1 11 109903. 2458.71 1 -1 1 11 110821. 2630.14 1 -3 -1 -11 57512.5 1728.31 1 -3 1 11 55575.3 1840.96 1 -1 -3 -11 57188.9 1800.00 1 -1 -3 11 57682.9 1629.89 1 3 -1 -11 57775.9 1699.96 1 -3 -1 11 55208.8 1726.95 1 -3 1 -11 47583.5 1432.14 1 3 -1 11 55273.4 1479.59 1 1 3 11 51846.6 1652.61 1 1 -3 -11 53187.0 1710.63 1 -1 3 -11 55058.3 1387.00 1 -1 3 11 52085.9 1730.76 1 1 -3 11 59381.3 1608.73 1 -3 3 11 68227.3 2160.51 1 3 -3 -11 66832.8 1968.28 1 -3 3 -11 68052.8 1559.46 1 3 -3 11 68854.6 1643.59 1 -5 1 -11 22817.7 933.606 1 -1 -5 -11 21458.7 1169.25 1 1 -5 11 24248.0 896.432 1 5 -11 -1 23526.5 898.925 1 5 -11 1 23983.7 797.851 1 1 -5 -11 23684.1 1176.54 1 -5 1 11 23584.1 1179.65 1 1 5 11 24614.8 1093.88 1 3 -11 -5 12268.8 823.456 1 -5 3 11 14360.5 968.082 1 5 -11 -3 12848.2 726.891 1 5 -3 -11 14494.5 832.503 1 5 -11 3 13010.1 462.303 1 -5 3 -11 13318.7 598.417 1 3 -5 11 13483.6 587.842 1 -3 5 11 10334.5 812.984 1 3 -5 -11 11386.5 829.926 1 5 -5 -11 57103.1 1926.63 1 5 -11 -5 61639.8 1896.72 1 -5 11 5 60649.7 1816.74 1 7 -11 -1 20755.7 790.353 1 1 -7 -11 19853.0 1146.96 1 7 -11 1 21783.5 710.536 1 1 -7 11 20093.9 786.227 1 -7 11 1 21125.1 808.716 1 7 -11 -3 37485.7 1261.57 1 -7 3 -11 35097.4 1080.87 1 3 -11 -7 36491.2 1594.95 1 -7 11 3 34130.8 1238.63 1 3 -7 -11 33742.1 1527.25 1 3 -7 11 37176.6 980.262 1 -7 11 5 1914.61 301.409 1 5 -11 -7 1562.84 312.280 1 -7 5 -11 1766.40 177.312 1 7 -11 -5 1736.15 286.965 1 -5 11 7 1685.85 297.823 1 7 -11 -7 35923.4 1517.88 1 -11 9 -1 5780.38 437.053 1 -9 11 -1 6288.71 382.486 1 -9 11 1 6395.08 460.256 1 -9 11 3 199.488 73.7849 1 3 -9 11 78.1564 43.3879 1 -11 9 -3 33.9293 40.4996 1 -11 9 3 25.7916 50.4146 1 9 -11 -3 8.42227 62.9265 1 9 -11 -5 14944.9 802.777 1 -9 11 5 15128.7 898.785 1 -11 11 -1 1121.74 182.586 1 -11 11 1 1372.95 234.270 1 -11 11 3 5419.55 512.409 1 0 0 -12 21392.9 950.661 1 0 0 12 18762.3 931.870 1 2 0 12 19.0868 50.8428 1 0 -2 12 36.8992 55.1973 1 -2 0 12 21.3119 65.9019 1 2 -2 -12 2.81295 65.1875 1 -2 2 12 9.37841 47.1332 1 -2 -2 12 5.82052 46.7615 1 -2 -2 -12 2.91609 52.7544 1 2 2 12 22.8519 42.7446 1 -4 0 12 23.6543 82.6086 1 0 -4 -12 81.9762 85.0297 1 4 -12 0 15.4693 44.1136 1 0 -4 12 16.3699 57.3794 1 4 -12 -2 55034.8 1673.06 1 -4 2 12 55175.8 1945.08 1 -2 -4 -12 51964.6 1926.43 1 4 -2 -12 54717.2 1749.81 1 -4 2 -12 52494.6 1469.32 1 -2 4 12 49989.9 1838.56 1 2 -4 12 56289.7 1501.17 1 2 -4 -12 54880.2 1875.57 1 -2 4 -12 57826.5 1420.30 1 -4 4 -12 2046.53 216.838 1 4 -4 -12 2158.20 341.930 1 4 -12 -4 2457.32 367.718 1 0 -6 12 41.8765 51.8478 1 6 -12 0 18.7120 39.5488 1 2 -6 -12 751.105 229.971 1 2 -6 12 1202.88 185.040 1 6 -12 -2 857.848 177.237 1 -6 2 -12 710.665 156.931 1 6 -12 2 989.247 139.250 1 4 -12 -6 18089.3 1060.52 1 -6 12 4 18684.0 903.915 1 6 -12 -4 18552.0 930.854 1 -6 4 -12 20189.7 729.746 1 -6 12 6 4023.90 454.158 1 6 -12 -6 4201.32 462.156 1 8 -12 0 3517.17 288.822 1 2 -8 12 100726. 2058.13 1 8 -12 -2 100376. 2202.69 1 -8 12 4 1253.36 239.265 1 -8 4 -12 1016.29 163.736 1 8 -12 -4 800.084 178.640 1 8 -12 -6 32840.6 1353.49 1 -10 12 4 371.199 148.595 1 10 -12 -4 1006.60 206.777 1 -12 12 0 825.089 177.797 1 -12 12 2 49567.8 1617.89 1 -1 -1 13 35501.5 1421.19 1 1 -1 -13 37308.9 1393.59 1 -1 1 -13 36299.8 1264.55 1 1 1 -13 37240.7 1322.34 1 1 1 13 34463.2 1383.80 1 1 -1 13 34785.2 1331.74 1 -1 -1 -13 33793.9 1353.81 1 -1 1 13 33720.5 1403.58 1 -3 1 13 30690.7 1432.86 1 -1 -3 13 31307.5 1293.38 1 -3 -1 13 30887.9 1357.90 1 -3 -1 -13 28282.0 1240.88 1 -1 -3 -13 30080.2 1352.49 1 3 -1 -13 31323.6 1282.33 1 3 -1 13 30832.2 1159.88 1 1 3 13 30781.0 1326.85 1 -1 3 13 29943.1 1382.79 1 -3 1 -13 29268.8 1155.57 1 -1 3 -13 33017.8 1116.42 1 1 -3 -13 31843.4 1390.68 1 1 -3 13 29291.6 1152.87 1 3 -3 -13 65905.5 2122.11 1 -3 -3 -13 72224.3 2296.63 1 -3 3 -13 72520.6 1729.11 1 3 -3 13 73091.6 1824.17 1 5 -13 1 21889.1 841.617 1 5 -13 -1 22858.9 983.035 1 -1 -5 -13 22937.0 1311.87 1 -5 1 -13 22010.1 982.016 1 1 -5 13 24043.5 1020.35 1 5 -13 3 5868.56 352.307 1 5 -13 -3 5568.58 516.408 1 3 -5 13 5791.31 439.572 1 -5 3 -13 5522.82 423.629 1 -5 5 -13 258.024 94.0119 1 5 -13 5 5431.56 238.330 1 1 -7 13 8492.71 550.136 1 7 -13 1 8471.22 446.576 1 7 -13 -1 7530.37 498.712 1 -7 3 -13 26049.7 945.096 1 3 -7 13 25024.0 877.795 1 9 -13 -1 1119.68 176.531 1 9 -13 -3 3917.38 388.149 1 -9 13 3 3378.46 381.977 1 9 -13 -5 4737.72 484.954 1 -11 13 1 191.066 99.9767 1 -11 13 3 6343.60 561.412 1 0 0 14 25.6583 63.7594 1 0 0 -14 27.6050 50.9479 1 -2 0 14 12207.2 911.491 1 2 0 -14 13171.3 819.957 1 2 0 14 12386.2 768.303 1 0 2 -14 13491.1 750.135 1 -2 0 -14 12416.8 784.511 1 0 -2 -14 11996.5 831.770 1 0 -2 14 12724.1 785.604 1 -2 -2 14 16802.0 1003.45 1 2 -2 -14 16038.0 948.049 1 -2 2 -14 16994.2 815.226 1 -2 -2 -14 15938.6 969.896 1 2 2 14 16387.7 931.807 1 2 -2 14 14390.6 841.221 1 -4 0 -14 14.0598 49.6214 1 2 -4 14 1400.59 228.990 1 -2 4 -14 1323.97 203.042 1 -4 -2 -14 1285.04 286.296 1 -4 2 -14 1301.36 214.824 1 -4 4 -14 742.462 149.049 1 0 -6 14 65816.6 1894.36 1 6 -14 0 59457.0 1608.89 1 -6 2 -14 7084.83 533.782 1 6 -14 -2 7278.95 548.016 1 6 -14 2 7424.67 423.528 1 2 -6 14 7924.25 528.627 1 -6 4 -14 33081.5 1043.40 1 6 -14 -4 33687.2 1395.09 1 8 -14 0 21.3816 39.4156 1 8 -14 -2 5510.13 450.282 1 2 -8 14 5492.11 423.831 1 8 -14 -4 631.802 178.263 1 10 -14 -2 801.280 177.149 1 -10 14 2 376.619 136.044 1 10 -14 -4 25266.9 1109.81 1 1 -1 -15 26280.9 1237.44 1 -1 1 -15 28025.5 1167.13 1 1 1 -15 27693.4 1204.15 1 1 -1 15 26956.4 1227.28 1 -1 -1 -15 26676.9 1292.30 1 -1 -3 15 6262.00 614.845 1 3 -1 15 5836.22 529.206 1 -3 -1 -15 6229.61 578.492 1 1 -3 15 6220.73 533.271 1 -1 3 -15 5451.54 473.316 1 -3 1 -15 5993.82 533.319 1 -3 3 -15 15799.9 795.887 1 3 -3 15 13621.1 773.651 1 -5 1 -15 25382.7 1140.42 1 1 -5 15 25256.4 1105.73 1 -5 3 -15 7457.94 521.133 1 3 -5 15 6830.14 510.021 1 7 -15 -1 33.8304 59.2545 1 -7 3 -15 18.9197 49.4982 1 7 -15 -3 25.9408 77.4821 1 -11 15 3 586.337 257.742 1 -2 0 -16 207.817 129.972 1 0 2 -16 3.06978 56.7801 1 2 -2 16 335.859 160.918 1 -2 2 -16 416.816 157.848 1 -4 0 -16 23024.1 1149.88 1 0 -4 16 24473.6 1196.65 1 -4 2 -16 12180.4 737.790 1 2 -4 16 11966.1 778.846 1 -4 4 -16 14405.9 718.291 1 2 -6 16 1225.72 233.506 1 -6 2 -16 1139.16 224.446 1 8 -16 -4 2905.15 424.040 1 -3 1 -17 7195.47 613.396 1 3 -3 17 15185.7 891.726 1 -3 3 -17 15904.7 831.584 1 -5 1 -17 99.0784 99.3215 1 -5 3 -17 286.624 132.010 1 3 -5 17 88.0044 107.726 1 0 0 0 0.00 0.00 0 TITL marseno_006 in Fd-3m REM Fd-3m (#227 in standard setting) CELL 0.41427 11.074638 11.074638 11.074638 90.0000 90.0000 90.0000 ZERR 6.00 0.000224 0.000224 0.000224 0.0000 0.0000 0.0000 LATT 4 SYMM -x+3/4,-y+1/4, z+1/2 SYMM -x+1/4, y+1/2,-z+3/4 SYMM x+1/2,-y+3/4,-z+1/4 SYMM z, x, y SYMM z+1/2,-x+3/4,-y+1/4 SYMM -z+3/4,-x+1/4, y+1/2 SYMM -z+1/4, x+1/2,-y+3/4 SYMM y, z, x SYMM -y+1/4, z+1/2,-x+3/4 SYMM y+1/2,-z+3/4,-x+1/4 SYMM -y+3/4,-z+1/4, x+1/2 SYMM y+3/4, x+1/4,-z+1/2 SYMM -y,-x,-z SYMM y+1/4,-x+1/2, z+3/4 SYMM -y+1/2, x+3/4, z+1/4 SYMM x+3/4, z+1/4,-y+1/2 SYMM -x+1/2, z+3/4, y+1/4 SYMM -x,-z,-y SYMM x+1/4,-z+1/2, y+3/4 SYMM z+3/4, y+1/4,-x+1/2 SYMM z+1/4,-y+1/2, x+3/4 SYMM -z+1/2, y+3/4, x+1/4 SYMM -z,-y,-x SFAC O As UNIT 36.00 24.00 TREF HKLF 4 END ; _shelx_hkl_checksum 97986 _shelx_shelxl_version_number 2014/7 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+3/4, -y+1/4, z+1/2' '-x+1/4, y+1/2, -z+3/4' 'x+1/2, -y+3/4, -z+1/4' 'z, x, y' 'z+1/2, -x+3/4, -y+1/4' '-z+3/4, -x+1/4, y+1/2' '-z+1/4, x+1/2, -y+3/4' 'y, z, x' '-y+1/4, z+1/2, -x+3/4' 'y+1/2, -z+3/4, -x+1/4' '-y+3/4, -z+1/4, x+1/2' 'y+3/4, x+1/4, -z+1/2' '-y, -x, -z' 'y+1/4, -x+1/2, z+3/4' '-y+1/2, x+3/4, z+1/4' 'x+3/4, z+1/4, -y+1/2' '-x+1/2, z+3/4, y+1/4' '-x, -z, -y' 'x+1/4, -z+1/2, y+3/4' 'z+3/4, y+1/4, -x+1/2' 'z+1/4, -y+1/2, x+3/4' '-z+1/2, y+3/4, x+1/4' '-z, -y, -x' 'x, y+1/2, z+1/2' '-x+3/4, -y+3/4, z+1' '-x+1/4, y+1, -z+5/4' 'x+1/2, -y+5/4, -z+3/4' 'z, x+1/2, y+1/2' 'z+1/2, -x+5/4, -y+3/4' '-z+3/4, -x+3/4, y+1' '-z+1/4, x+1, -y+5/4' 'y, z+1/2, x+1/2' '-y+1/4, z+1, -x+5/4' 'y+1/2, -z+5/4, -x+3/4' '-y+3/4, -z+3/4, x+1' 'y+3/4, x+3/4, -z+1' '-y, -x+1/2, -z+1/2' 'y+1/4, -x+1, z+5/4' '-y+1/2, x+5/4, z+3/4' 'x+3/4, z+3/4, -y+1' '-x+1/2, z+5/4, y+3/4' '-x, -z+1/2, -y+1/2' 'x+1/4, -z+1, y+5/4' 'z+3/4, y+3/4, -x+1' 'z+1/4, -y+1, x+5/4' '-z+1/2, y+5/4, x+3/4' '-z, -y+1/2, -x+1/2' 'x+1/2, y, z+1/2' '-x+5/4, -y+1/4, z+1' '-x+3/4, y+1/2, -z+5/4' 'x+1, -y+3/4, -z+3/4' 'z+1/2, x, y+1/2' 'z+1, -x+3/4, -y+3/4' '-z+5/4, -x+1/4, y+1' '-z+3/4, x+1/2, -y+5/4' 'y+1/2, z, x+1/2' '-y+3/4, z+1/2, -x+5/4' 'y+1, -z+3/4, -x+3/4' '-y+5/4, -z+1/4, x+1' 'y+5/4, x+1/4, -z+1' '-y+1/2, -x, -z+1/2' 'y+3/4, -x+1/2, z+5/4' '-y+1, x+3/4, z+3/4' 'x+5/4, z+1/4, -y+1' '-x+1, z+3/4, y+3/4' '-x+1/2, -z, -y+1/2' 'x+3/4, -z+1/2, y+5/4' 'z+5/4, y+1/4, -x+1' 'z+3/4, -y+1/2, x+5/4' '-z+1, y+3/4, x+3/4' '-z+1/2, -y, -x+1/2' 'x+1/2, y+1/2, z' '-x+5/4, -y+3/4, z+1/2' '-x+3/4, y+1, -z+3/4' 'x+1, -y+5/4, -z+1/4' 'z+1/2, x+1/2, y' 'z+1, -x+5/4, -y+1/4' '-z+5/4, -x+3/4, y+1/2' '-z+3/4, x+1, -y+3/4' 'y+1/2, z+1/2, x' '-y+3/4, z+1, -x+3/4' 'y+1, -z+5/4, -x+1/4' '-y+5/4, -z+3/4, x+1/2' 'y+5/4, x+3/4, -z+1/2' '-y+1/2, -x+1/2, -z' 'y+3/4, -x+1, z+3/4' '-y+1, x+5/4, z+1/4' 'x+5/4, z+3/4, -y+1/2' '-x+1, z+5/4, y+1/4' '-x+1/2, -z+1/2, -y' 'x+3/4, -z+1, y+3/4' 'z+5/4, y+3/4, -x+1/2' 'z+3/4, -y+1, x+3/4' '-z+1, y+5/4, x+1/4' '-z+1/2, -y+1/2, -x' '-x, -y, -z' 'x-3/4, y-1/4, -z-1/2' 'x-1/4, -y-1/2, z-3/4' '-x-1/2, y-3/4, z-1/4' '-z, -x, -y' '-z-1/2, x-3/4, y-1/4' 'z-3/4, x-1/4, -y-1/2' 'z-1/4, -x-1/2, y-3/4' '-y, -z, -x' 'y-1/4, -z-1/2, x-3/4' '-y-1/2, z-3/4, x-1/4' 'y-3/4, z-1/4, -x-1/2' '-y-3/4, -x-1/4, z-1/2' 'y, x, z' '-y-1/4, x-1/2, -z-3/4' 'y-1/2, -x-3/4, -z-1/4' '-x-3/4, -z-1/4, y-1/2' 'x-1/2, -z-3/4, -y-1/4' 'x, z, y' '-x-1/4, z-1/2, -y-3/4' '-z-3/4, -y-1/4, x-1/2' '-z-1/4, y-1/2, -x-3/4' 'z-1/2, -y-3/4, -x-1/4' 'z, y, x' '-x, -y+1/2, -z+1/2' 'x-3/4, y+1/4, -z' 'x-1/4, -y, z-1/4' '-x-1/2, y-1/4, z+1/4' '-z, -x+1/2, -y+1/2' '-z-1/2, x-1/4, y+1/4' 'z-3/4, x+1/4, -y' 'z-1/4, -x, y-1/4' '-y, -z+1/2, -x+1/2' 'y-1/4, -z, x-1/4' '-y-1/2, z-1/4, x+1/4' 'y-3/4, z+1/4, -x' '-y-3/4, -x+1/4, z' 'y, x+1/2, z+1/2' '-y-1/4, x, -z-1/4' 'y-1/2, -x-1/4, -z+1/4' '-x-3/4, -z+1/4, y' 'x-1/2, -z-1/4, -y+1/4' 'x, z+1/2, y+1/2' '-x-1/4, z, -y-1/4' '-z-3/4, -y+1/4, x' '-z-1/4, y, -x-1/4' 'z-1/2, -y-1/4, -x+1/4' 'z, y+1/2, x+1/2' '-x+1/2, -y, -z+1/2' 'x-1/4, y-1/4, -z' 'x+1/4, -y-1/2, z-1/4' '-x, y-3/4, z+1/4' '-z+1/2, -x, -y+1/2' '-z, x-3/4, y+1/4' 'z-1/4, x-1/4, -y' 'z+1/4, -x-1/2, y-1/4' '-y+1/2, -z, -x+1/2' 'y+1/4, -z-1/2, x-1/4' '-y, z-3/4, x+1/4' 'y-1/4, z-1/4, -x' '-y-1/4, -x-1/4, z' 'y+1/2, x, z+1/2' '-y+1/4, x-1/2, -z-1/4' 'y, -x-3/4, -z+1/4' '-x-1/4, -z-1/4, y' 'x, -z-3/4, -y+1/4' 'x+1/2, z, y+1/2' '-x+1/4, z-1/2, -y-1/4' '-z-1/4, -y-1/4, x' '-z+1/4, y-1/2, -x-1/4' 'z, -y-3/4, -x+1/4' 'z+1/2, y, x+1/2' '-x+1/2, -y+1/2, -z' 'x-1/4, y+1/4, -z-1/2' 'x+1/4, -y, z-3/4' '-x, y-1/4, z-1/4' '-z+1/2, -x+1/2, -y' '-z, x-1/4, y-1/4' 'z-1/4, x+1/4, -y-1/2' 'z+1/4, -x, y-3/4' '-y+1/2, -z+1/2, -x' 'y+1/4, -z, x-3/4' '-y, z-1/4, x-1/4' 'y-1/4, z+1/4, -x-1/2' '-y-1/4, -x+1/4, z-1/2' 'y+1/2, x+1/2, z' '-y+1/4, x, -z-3/4' 'y, -x-1/4, -z-1/4' '-x-1/4, -z+1/4, y-1/2' 'x, -z-1/4, -y-1/4' 'x+1/2, z+1/2, y' '-x+1/4, z, -y-3/4' '-z-1/4, -y+1/4, x-1/2' '-z+1/4, y, -x-3/4' 'z, -y-1/4, -x-1/4' 'z+1/2, y+1/2, x' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy As1 As 0.27214(3) 0.27214(3) 0.27214(3) 0.0177(3) Uani 1 6 d S T P O1 O 0.3750 0.3750 0.2013(3) 0.0189(6) Uani 1 4 d S T P loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 As1 0.0177(3) 0.0177(3) 0.0177(3) -0.00174(8) -0.00174(8) -0.00174(8) O1 0.0206(9) 0.0206(9) 0.0155(12) 0.000 0.000 -0.0031(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source As As 0.3110 0.7990 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0020 0.0020 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 As1 O1 98.80(11) . 9 O1 As1 O1 98.80(11) . 5 O1 As1 O1 98.80(11) 9 5 As1 O1 As1 128.03(18) 26_554 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 As1 O1 1.7921(14) . As1 O1 1.7921(14) 9 As1 O1 1.7921(14) 5 O1 As1 1.7921(14) 26_554