#------------------------------------------------------------------------------ #$Date: 2025-02-04 03:54:42 +0200 (Tue, 04 Feb 2025) $ #$Revision: 297585 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/98/7249890.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_7249890 loop_ _publ_author_name 'Antipin, Alexander M.' 'Orlova, Ekaterina I.' 'Smirnova, Ekaterina S.' 'Trukhacheva, Maria P.' 'Sorokin, Timofei A.' 'Sidorova, Ekaterina V.' 'Kharitonova, Elena P.' 'Lyskov, Nikolay V.' 'Novikova, Natalia E.' 'Yapaskurt, Vasiliy O.' 'Sorokina, Natalia I.' 'Alekseeva, Olga A.' 'Voronkova, Valentina I.' _publ_section_title ; Structural features of sodium- and halogen-containing fluorite-like rare-earth molybdates. ; _journal_name_full 'Physical chemistry chemical physics : PCCP' _journal_paper_doi 10.1039/d4cp03982c _journal_year 2025 _chemical_formula_sum 'Cl0 La4.218 Mo3 Na0.782 O15.36' _chemical_formula_weight 1137.4 _space_group_IT_number 222 _space_group_name_Hall 'P 4 2 3 -1n' _space_group_name_H-M_alt 'P n -3 n :1' _symmetry_cell_setting cubic _symmetry_Int_Tables_number 222 _symmetry_space_group_name_Hall 'P 4 2 3 -1n' _symmetry_space_group_name_H-M 'P n -3 n :1' _audit_update_record ; 2024-09-25 deposited with the CCDC. 2025-01-29 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.3490(11) _cell_length_b 11.3490(11) _cell_length_c 11.3490(11) _cell_measurement_reflns_used 41519 _cell_measurement_temperature 1050.00(14) _cell_measurement_theta_max 36.96 _cell_measurement_theta_min 2.48 _cell_volume 1461.7(2) _computing_cell_refinement 'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro system (CCD 43.99a 64-bit (release 05-12-2023))' _computing_data_reduction 'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)' _diffrn_ambient_temperature 1050 _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 1 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix-Arc 150' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1115 _diffrn_reflns_av_unetI/netI 0.0068 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 85988 _diffrn_reflns_theta_full 37.21 _diffrn_reflns_theta_max 37.21 _diffrn_reflns_theta_min 2.54 _diffrn_source 'Rotating-anode X-ray tube' _exptl_absorpt_coefficient_mu 14.628 _exptl_absorpt_correction_T_max 0.303 _exptl_absorpt_correction_T_min 0.14 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.94a (Rigaku Oxford Diffraction, 2023) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour lightyellow _exptl_crystal_density_diffrn 5.1686 _exptl_crystal_description cube _exptl_crystal_F_000 2011 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.138 _exptl_crystal_size_min 0.104 _refine_diff_density_max 0.81 _refine_diff_density_min -0.74 _refine_ls_extinction_coef 2000(500) _refine_ls_extinction_method 'B-C type 2 (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_gt 1.2148 _refine_ls_goodness_of_fit_ref 1.2813 _refine_ls_number_constraints 0 _refine_ls_number_parameters 21 _refine_ls_number_reflns 624 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0348 _refine_ls_R_factor_gt 0.0285 _refine_ls_shift/su_max 0.0094 _refine_ls_shift/su_mean 0.0012 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.1251 _refine_ls_wR_factor_ref 0.1566 _reflns_number_gt 447 _reflns_number_total 624 _reflns_threshold_expression I>3\s(I) _cod_data_source_file d4cp03982c5.cif _cod_data_source_block I_CCDC4 _cod_depositor_comments ; The following automatic conversions were performed: data item '_diffrn_radiation_probe' value 'X-ray' was changed to 'x-ray' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_original_sg_symbol_Hall '-P 4a;2bc;3' _cod_original_sg_symbol_H-M 'P n -3 n' _cod_database_code 7249890 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 -x,y,-z 4 x,-y,-z 5 z,x,y 6 z,-x,-y 7 -z,-x,y 8 -z,x,-y 9 y,z,x 10 -y,z,-x 11 y,-z,-x 12 -y,-z,x 13 y,x,-z 14 -y,-x,-z 15 y,-x,z 16 -y,x,z 17 x,z,-y 18 -x,z,y 19 -x,-z,-y 20 x,-z,y 21 z,y,-x 22 z,-y,x 23 -z,y,x 24 -z,-y,-x 25 -x+1/2,-y+1/2,-z+1/2 26 x+1/2,y+1/2,-z+1/2 27 x+1/2,-y+1/2,z+1/2 28 -x+1/2,y+1/2,z+1/2 29 -z+1/2,-x+1/2,-y+1/2 30 -z+1/2,x+1/2,y+1/2 31 z+1/2,x+1/2,-y+1/2 32 z+1/2,-x+1/2,y+1/2 33 -y+1/2,-z+1/2,-x+1/2 34 y+1/2,-z+1/2,x+1/2 35 -y+1/2,z+1/2,x+1/2 36 y+1/2,z+1/2,-x+1/2 37 -y+1/2,-x+1/2,z+1/2 38 y+1/2,x+1/2,z+1/2 39 -y+1/2,x+1/2,-z+1/2 40 y+1/2,-x+1/2,-z+1/2 41 -x+1/2,-z+1/2,y+1/2 42 x+1/2,-z+1/2,-y+1/2 43 x+1/2,z+1/2,y+1/2 44 -x+1/2,z+1/2,-y+1/2 45 -z+1/2,-y+1/2,x+1/2 46 -z+1/2,y+1/2,-x+1/2 47 z+1/2,-y+1/2,-x+1/2 48 z+1/2,y+1/2,x+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group La1 La 0.24237(5) 0 0 Uani 0.02585(13) 12 1 d . . . La2 La 0.25 0.25 0.25 Uani 0.03150(19) 8 0.5961 d . . . Na2 Na 0.25 0.25 0.25 Uani 0.03150(19) 8 0.4039 d . . . Mo1 Mo 0.25 0 0.5 Uani 0.02825(18) 12 1 d . . . O1 O 0.1295(2) 0.1295(2) 0.1295(2) Uani 0.0355(4) 16 1 d . . . O2 O 0.33271(15) 0.42959(19) 0.11208(15) Uani 0.0519(7) 48 0.9904 d . . . Cl2 Cl 0.33271(15) 0.42959(19) 0.11208(15) Uani 0.0519(7) 48 0.0096 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 La1 La 0.0247(2) 0.0264(2) 0.0264(2) 0 0 0 La2 La 0.0315(3) 0.0315(3) 0.0315(3) -0.00508(13) -0.00508(13) -0.00508(13) Na2 Na 0.0315(3) 0.0315(3) 0.0315(3) -0.00508(13) -0.00508(13) -0.00508(13) Mo1 Mo 0.0316(3) 0.0266(3) 0.0266(3) 0 0 0 O1 O 0.0355(8) 0.0355(8) 0.0355(8) 0.0035(7) 0.0035(7) 0.0035(7) O2 O 0.0507(10) 0.0524(11) 0.0524(13) -0.0009(7) -0.0141(7) 0.0026(7) Cl2 Cl 0.0507(10) 0.0524(11) 0.0524(13) -0.0009(7) -0.0141(7) 0.0026(7) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cl 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' La -0.2871 2.4523 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mo -1.6832 0.6857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.0362 0.0249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist ? ? ? ? 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_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag La1 La1 La1 5_555 . 6_555 90.000(15) ? La1 La1 La1 5_555 . 9_555 60.000(9) ? La1 La1 La1 5_555 . 10_555 60.000(9) ? La1 La1 O1 5_555 . . 37.19(6) ? La1 La1 O1 5_555 . 4_555 93.14(6) ? La1 La1 O1 5_555 . 13_555 37.19(6) ? La1 La1 O1 5_555 . 15_555 93.14(6) ? La1 La1 Cl2 5_555 . 29_555 86.21(4) ? La1 La1 Cl2 5_555 . 30_544 161.96(5) ? La1 La1 Cl2 5_555 . 45_554 103.20(4) ? La1 La1 Cl2 5_555 . 46_545 131.02(4) ? La1 La1 La1 6_555 . 9_555 60.000(9) ? La1 La1 La1 6_555 . 10_555 60.000(9) ? La1 La1 O1 6_555 . . 93.14(6) ? La1 La1 O1 6_555 . 4_555 37.19(6) ? La1 La1 O1 6_555 . 13_555 93.14(6) ? La1 La1 O1 6_555 . 15_555 37.19(6) ? La1 La1 Cl2 6_555 . 29_555 161.96(5) ? La1 La1 Cl2 6_555 . 30_544 86.21(4) ? La1 La1 Cl2 6_555 . 45_554 131.02(4) ? La1 La1 Cl2 6_555 . 46_545 103.20(4) ? La1 La1 La1 9_555 . 10_555 90.000(15) ? La1 La1 O1 9_555 . . 37.19(6) ? La1 La1 O1 9_555 . 4_555 93.14(6) ? La1 La1 O1 9_555 . 13_555 93.14(6) ? La1 La1 O1 9_555 . 15_555 37.19(6) ? La1 La1 Cl2 9_555 . 29_555 103.20(4) ? La1 La1 Cl2 9_555 . 30_544 131.02(4) ? La1 La1 Cl2 9_555 . 45_554 161.96(5) ? La1 La1 Cl2 9_555 . 46_545 86.21(4) ? La1 La1 O1 10_555 . . 93.14(6) ? La1 La1 O1 10_555 . 4_555 37.19(6) ? La1 La1 O1 10_555 . 13_555 37.19(6) ? La1 La1 O1 10_555 . 15_555 93.14(6) ? La1 La1 Cl2 10_555 . 29_555 131.02(4) ? La1 La1 Cl2 10_555 . 30_544 103.20(4) ? La1 La1 Cl2 10_555 . 45_554 86.21(4) ? La1 La1 Cl2 10_555 . 46_545 161.96(5) ? O1 La1 O1 . . 4_555 116.71(9) ? O1 La1 O1 . . 13_555 74.02(9) ? O1 La1 O1 . . 15_555 74.02(9) ? O1 La1 Cl2 . . 29_555 73.33(7) ? O1 La1 Cl2 . . 30_544 160.60(8) ? O1 La1 Cl2 . . 45_554 125.37(8) ? O1 La1 Cl2 . . 46_545 94.45(7) ? O1 La1 O1 4_555 . 13_555 74.02(9) ? O1 La1 O1 4_555 . 15_555 74.02(9) ? O1 La1 Cl2 4_555 . 29_555 160.60(8) ? O1 La1 Cl2 4_555 . 30_544 73.33(7) ? O1 La1 Cl2 4_555 . 45_554 94.45(7) ? O1 La1 Cl2 4_555 . 46_545 125.37(8) ? O1 La1 O1 13_555 . 15_555 116.71(9) ? O1 La1 Cl2 13_555 . 29_555 94.45(7) ? O1 La1 Cl2 13_555 . 30_544 125.37(8) ? O1 La1 Cl2 13_555 . 45_554 73.33(7) ? O1 La1 Cl2 13_555 . 46_545 160.60(8) ? O1 La1 Cl2 15_555 . 29_555 125.37(8) ? O1 La1 Cl2 15_555 . 30_544 94.45(7) ? O1 La1 Cl2 15_555 . 45_554 160.60(8) ? O1 La1 Cl2 15_555 . 46_545 73.33(7) ? Cl2 La1 Cl2 29_555 . 30_544 102.54(6) ? Cl2 La1 Cl2 29_555 . 45_554 66.96(6) ? Cl2 La1 Cl2 29_555 . 46_545 66.96(6) ? Cl2 La1 Cl2 30_544 . 45_554 66.96(6) ? Cl2 La1 Cl2 30_544 . 46_545 66.96(6) ? Cl2 La1 Cl2 45_554 . 46_545 102.54(6) ? Na2 La2 O1 . . . 0 ? Na2 La2 O1 . . 25_555 0 ? Na2 La2 Cl2 . . . 0 ? Na2 La2 Cl2 . . 5_555 0 ? Na2 La2 Cl2 . . 9_555 0 ? Na2 La2 Cl2 . . 25_555 0 ? Na2 La2 Cl2 . . 29_555 0 ? Na2 La2 Cl2 . . 33_555 0 ? O1 La2 O1 . . 25_555 180 ? O1 La2 Cl2 . . . 107.33(7) ? O1 La2 Cl2 . . 5_555 107.33(7) ? O1 La2 Cl2 . . 9_555 107.33(7) ? O1 La2 Cl2 . . 25_555 72.67(7) ? O1 La2 Cl2 . . 29_555 72.67(7) ? O1 La2 Cl2 . . 33_555 72.67(7) ? O1 La2 Cl2 25_555 . . 72.67(7) ? O1 La2 Cl2 25_555 . 5_555 72.67(7) ? O1 La2 Cl2 25_555 . 9_555 72.67(7) ? O1 La2 Cl2 25_555 . 25_555 107.33(7) ? O1 La2 Cl2 25_555 . 29_555 107.33(7) ? O1 La2 Cl2 25_555 . 33_555 107.33(7) ? Cl2 La2 Cl2 . . 5_555 111.52(6) ? Cl2 La2 Cl2 . . 9_555 111.52(6) ? Cl2 La2 Cl2 . . 25_555 180 ? Cl2 La2 Cl2 . . 29_555 68.48(6) ? Cl2 La2 Cl2 . . 33_555 68.48(6) ? Cl2 La2 Cl2 5_555 . 9_555 111.52(6) ? Cl2 La2 Cl2 5_555 . 25_555 68.48(6) ? Cl2 La2 Cl2 5_555 . 29_555 180 ? Cl2 La2 Cl2 5_555 . 33_555 68.48(6) ? Cl2 La2 Cl2 9_555 . 25_555 68.48(6) ? Cl2 La2 Cl2 9_555 . 29_555 68.48(6) ? Cl2 La2 Cl2 9_555 . 33_555 180 ? Cl2 La2 Cl2 25_555 . 29_555 111.52(6) ? Cl2 La2 Cl2 25_555 . 33_555 111.52(6) ? Cl2 La2 Cl2 29_555 . 33_555 111.52(6) ? La2 Na2 O1 . . . 0 ? La2 Na2 O1 . . 25_555 0 ? La2 Na2 Cl2 . . . 0 ? La2 Na2 Cl2 . . 5_555 0 ? La2 Na2 Cl2 . . 9_555 0 ? La2 Na2 Cl2 . . 25_555 0 ? La2 Na2 Cl2 . . 29_555 0 ? La2 Na2 Cl2 . . 33_555 0 ? O1 Na2 O1 . . 25_555 180 ? O1 Na2 Cl2 . . . 107.33(7) ? O1 Na2 Cl2 . . 5_555 107.33(7) ? O1 Na2 Cl2 . . 9_555 107.33(7) ? O1 Na2 Cl2 . . 25_555 72.67(7) ? O1 Na2 Cl2 . . 29_555 72.67(7) ? O1 Na2 Cl2 . . 33_555 72.67(7) ? O1 Na2 Cl2 25_555 . . 72.67(7) ? O1 Na2 Cl2 25_555 . 5_555 72.67(7) ? O1 Na2 Cl2 25_555 . 9_555 72.67(7) ? O1 Na2 Cl2 25_555 . 25_555 107.33(7) ? O1 Na2 Cl2 25_555 . 29_555 107.33(7) ? O1 Na2 Cl2 25_555 . 33_555 107.33(7) ? Cl2 Na2 Cl2 . . 5_555 111.52(6) ? Cl2 Na2 Cl2 . . 9_555 111.52(6) ? Cl2 Na2 Cl2 . . 25_555 180 ? Cl2 Na2 Cl2 . . 29_555 68.48(6) ? Cl2 Na2 Cl2 . . 33_555 68.48(6) ? Cl2 Na2 Cl2 5_555 . 9_555 111.52(6) ? Cl2 Na2 Cl2 5_555 . 25_555 68.48(6) ? Cl2 Na2 Cl2 5_555 . 29_555 180 ? Cl2 Na2 Cl2 5_555 . 33_555 68.48(6) ? Cl2 Na2 Cl2 9_555 . 25_555 68.48(6) ? Cl2 Na2 Cl2 9_555 . 29_555 68.48(6) ? Cl2 Na2 Cl2 9_555 . 33_555 180 ? Cl2 Na2 Cl2 25_555 . 29_555 111.52(6) ? Cl2 Na2 Cl2 25_555 . 33_555 111.52(6) ? Cl2 Na2 Cl2 29_555 . 33_555 111.52(6) ? O2 Mo1 O2 17_556 . 20_555 116.00(8) ? O2 Mo1 O2 17_556 . 25_555 106.31(9) ? O2 Mo1 O2 17_556 . 28_545 106.31(9) ? O2 Mo1 Cl2 17_556 . 17_556 0 ? O2 Mo1 Cl2 17_556 . 20_555 116.00(8) ? O2 Mo1 Cl2 17_556 . 25_555 106.31(9) ? O2 Mo1 Cl2 17_556 . 28_545 106.31(9) ? O2 Mo1 O2 20_555 . 25_555 106.31(9) ? O2 Mo1 O2 20_555 . 28_545 106.31(9) ? O2 Mo1 Cl2 20_555 . 17_556 116.00(8) ? O2 Mo1 Cl2 20_555 . 20_555 0 ? O2 Mo1 Cl2 20_555 . 25_555 106.31(9) ? O2 Mo1 Cl2 20_555 . 28_545 106.31(9) ? O2 Mo1 O2 25_555 . 28_545 116.00(8) ? O2 Mo1 Cl2 25_555 . 17_556 106.31(9) ? O2 Mo1 Cl2 25_555 . 20_555 106.31(9) ? O2 Mo1 Cl2 25_555 . 25_555 0 ? O2 Mo1 Cl2 25_555 . 28_545 116.00(8) ? O2 Mo1 Cl2 28_545 . 17_556 106.31(9) ? O2 Mo1 Cl2 28_545 . 20_555 106.31(9) ? O2 Mo1 Cl2 28_545 . 25_555 116.00(8) ? O2 Mo1 Cl2 28_545 . 28_545 0 ? Cl2 Mo1 Cl2 17_556 . 20_555 116.00(8) ? Cl2 Mo1 Cl2 17_556 . 25_555 106.31(9) ? Cl2 Mo1 Cl2 17_556 . 28_545 106.31(9) ? Cl2 Mo1 Cl2 20_555 . 25_555 106.31(9) ? Cl2 Mo1 Cl2 20_555 . 28_545 106.31(9) ? Cl2 Mo1 Cl2 25_555 . 28_545 116.00(8) ? La1 O1 La1 . . 5_555 105.62(10) ? La1 O1 La1 . . 9_555 105.62(10) ? La1 O1 La2 . . . 113.09(11) ? La1 O1 Na2 . . . 113.09(11) ? La1 O1 La1 5_555 . 9_555 105.62(10) ? La1 O1 La2 5_555 . . 113.09(11) ? La1 O1 Na2 5_555 . . 113.09(11) ? La1 O1 La2 9_555 . . 113.09(11) ? La1 O1 Na2 9_555 . . 113.09(11) ? La2 O1 Na2 . . . 0 ? Mo1 O2 Cl2 17_555 . . 0 ? La1 Cl2 La2 33_555 . . 96.56(6) ? La1 Cl2 Na2 33_555 . . 96.56(6) ? La1 Cl2 Mo1 33_555 . 17_555 133.93(11) ? La1 Cl2 O2 33_555 . . 0 ? La2 Cl2 Na2 . . . 0 ? La2 Cl2 Mo1 . . 17_555 124.41(9) ? La2 Cl2 O2 . . . 0 ? Na2 Cl2 Mo1 . . 17_555 124.41(9) ? Na2 Cl2 O2 . . . 0 ? Mo1 Cl2 O2 17_555 . . 0 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag La1 La1 . 5_555 3.8899(7) ? La1 La1 . 6_555 3.8899(7) ? La1 La1 . 9_555 3.8899(7) ? La1 La1 . 10_555 3.8899(7) ? La1 O1 . . 2.441(3) ? La1 O1 . 4_555 2.441(3) ? La1 O1 . 13_555 2.441(3) ? La1 O1 . 15_555 2.441(3) ? La1 Cl2 . 29_555 2.6404(18) ? La1 Cl2 . 30_544 2.6404(18) ? La1 Cl2 . 45_554 2.6404(18) ? La1 Cl2 . 46_545 2.6404(18) ? La2 Na2 . . 0 ? La2 O1 . . 2.369(3) ? La2 O1 . 25_555 2.369(3) ? La2 Cl2 . . 2.736(2) ? La2 Cl2 . 5_555 2.736(2) ? La2 Cl2 . 9_555 2.736(2) ? La2 Cl2 . 25_555 2.736(2) ? La2 Cl2 . 29_555 2.736(2) ? La2 Cl2 . 33_555 2.736(2) ? Na2 O1 . . 2.369(3) ? Na2 O1 . 25_555 2.369(3) ? Na2 Cl2 . . 2.736(2) ? Na2 Cl2 . 5_555 2.736(2) ? Na2 Cl2 . 9_555 2.736(2) ? Na2 Cl2 . 25_555 2.736(2) ? Na2 Cl2 . 29_555 2.736(2) ? Na2 Cl2 . 33_555 2.736(2) ? Mo1 O2 . 17_556 1.7713(18) ? Mo1 O2 . 20_555 1.7713(18) ? Mo1 O2 . 25_555 1.7713(18) ? Mo1 O2 . 28_545 1.7713(18) ? Mo1 Cl2 . 17_556 1.7713(18) ? Mo1 Cl2 . 20_555 1.7713(18) ? Mo1 Cl2 . 25_555 1.7713(18) ? Mo1 Cl2 . 28_545 1.7713(18) ? O2 Cl2 . . 0 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _restr_angle_atom_site_label_1 _restr_angle_site_symmetry_1 _restr_angle_atom_site_label_2 _restr_angle_site_symmetry_2 _restr_angle_atom_site_label_3 _restr_angle_site_symmetry_3 _restr_angle_target _restr_angle_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param ? ? ? ? ? ? loop_ _restr_equal_angle_atom_site_label_1 _restr_equal_angle_site_symmetry_1 _restr_equal_angle_atom_site_label_2 _restr_equal_angle_site_symmetry_2 _restr_equal_angle_atom_site_label_3 _restr_equal_angle_site_symmetry_3 _restr_equal_angle_class_class_id _restr_equal_angle_class_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_equal_distance_atom_site_label_1 _restr_equal_distance_site_symmetry_1 _restr_equal_distance_atom_site_label_2 _restr_equal_distance_site_symmetry_2 _restr_equal_distance_class_class_id _restr_equal_distance_class_target_weight_param ? ? ? ? ? ? loop_ _restr_equal_torsion_atom_site_label_1 _restr_equal_torsion_site_symmetry_1 _restr_equal_torsion_atom_site_label_2 _restr_equal_torsion_site_symmetry_2 _restr_equal_torsion_atom_site_label_3 _restr_equal_torsion_site_symmetry_3 _restr_equal_torsion_atom_site_label_4 _restr_equal_torsion_site_symmetry_4 _restr_equal_torsion_class_class_id _restr_equal_torsion_class_target_weight_param ? ? ? ? ? ? ? ? ? ? loop_ _restr_torsion_atom_site_label_1 _restr_torsion_site_symmetry_1 _restr_torsion_atom_site_label_2 _restr_torsion_site_symmetry_2 _restr_torsion_atom_site_label_3 _restr_torsion_site_symmetry_3 _restr_torsion_atom_site_label_4 _restr_torsion_site_symmetry_4 _restr_torsion_angle_target _restr_torsion_weight_param ? ? ? ? ? ? ? ? ? ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_adp_c_label _jana_atom_site_adp_c_type_symbol _jana_atom_site_adp_c_111 _jana_atom_site_adp_c_112 _jana_atom_site_adp_c_113 _jana_atom_site_adp_c_122 _jana_atom_site_adp_c_123 _jana_atom_site_adp_c_133 _jana_atom_site_adp_c_222 _jana_atom_site_adp_c_223 _jana_atom_site_adp_c_233 _jana_atom_site_adp_c_333 ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_adp_d_label _jana_atom_site_adp_d_type_symbol _jana_atom_site_adp_d_1111 _jana_atom_site_adp_d_1112 _jana_atom_site_adp_d_1113 _jana_atom_site_adp_d_1122 _jana_atom_site_adp_d_1123 _jana_atom_site_adp_d_1133 _jana_atom_site_adp_d_1222 _jana_atom_site_adp_d_1223 _jana_atom_site_adp_d_1233 _jana_atom_site_adp_d_1333 _jana_atom_site_adp_d_2222 _jana_atom_site_adp_d_2223 _jana_atom_site_adp_d_2233 _jana_atom_site_adp_d_2333 _jana_atom_site_adp_d_3333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_adp_e_label _jana_atom_site_adp_e_type_symbol _jana_atom_site_adp_e_11111 _jana_atom_site_adp_e_11112 _jana_atom_site_adp_e_11113 _jana_atom_site_adp_e_11122 _jana_atom_site_adp_e_11123 _jana_atom_site_adp_e_11133 _jana_atom_site_adp_e_11222 _jana_atom_site_adp_e_11223 _jana_atom_site_adp_e_11233 _jana_atom_site_adp_e_11333 _jana_atom_site_adp_e_12222 _jana_atom_site_adp_e_12223 _jana_atom_site_adp_e_12233 _jana_atom_site_adp_e_12333 _jana_atom_site_adp_e_13333 _jana_atom_site_adp_e_22222 _jana_atom_site_adp_e_22223 _jana_atom_site_adp_e_22233 _jana_atom_site_adp_e_22333 _jana_atom_site_adp_e_23333 _jana_atom_site_adp_e_33333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_adp_f_label _jana_atom_site_adp_f_type_symbol _jana_atom_site_adp_f_111111 _jana_atom_site_adp_f_111112 _jana_atom_site_adp_f_111113 _jana_atom_site_adp_f_111122 _jana_atom_site_adp_f_111123 _jana_atom_site_adp_f_111133 _jana_atom_site_adp_f_111222 _jana_atom_site_adp_f_111223 _jana_atom_site_adp_f_111233 _jana_atom_site_adp_f_111333 _jana_atom_site_adp_f_112222 _jana_atom_site_adp_f_112223 _jana_atom_site_adp_f_112233 _jana_atom_site_adp_f_112333 _jana_atom_site_adp_f_113333 _jana_atom_site_adp_f_122222 _jana_atom_site_adp_f_122223 _jana_atom_site_adp_f_122233 _jana_atom_site_adp_f_122333 _jana_atom_site_adp_f_123333 _jana_atom_site_adp_f_133333 _jana_atom_site_adp_f_222222 _jana_atom_site_adp_f_222223 _jana_atom_site_adp_f_222233 _jana_atom_site_adp_f_222333 _jana_atom_site_adp_f_223333 _jana_atom_site_adp_f_233333 _jana_atom_site_adp_f_333333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?