#------------------------------------------------------------------------------ #$Date: 2016-12-05 08:27:09 +0000 (Mon, 05 Dec 2016) $ #$Revision: 188881 $ #$URL: svn://www.crystallography.net/cod/cif/3/50/00/3500054.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_3500054 loop_ _publ_author_name 'Armel Le Bail' _publ_section_title ; A 1995 neutron/X-ray study of Li3Mg2NbO6 stopped because of Mather et al., J. Mater Chem. 1995, 5, 1177-1182 ; _journal_name_full 'Personal communication to COD' _journal_year 2016 _chemical_compound_source ; Solid state synthesis traces of MgO as impurity ; _chemical_formula_sum 'Li3 Mg2 Nb O6' _chemical_formula_weight 258.336 _space_group_IT_number 70 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 70 _symmetry_space_group_name_Hall '-F 2uv 2vw' _symmetry_space_group_name_H-M 'F d d d :2' _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_formula_units_Z 8 _cell_length_a 8.55706(16) _cell_length_b 5.8935(2) _cell_length_c 17.7013(7) _cell_measurement_temperature 295 _cell_volume 892.69(5) _computing_structure_refinement FULLPROF _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Constant Wavelength Neutron Diffraction' _diffrn_radiation_wavelength 1.59380 _diffrn_source 'nuclear reactor' _diffrn_source_type 'D2B, ILL, Grenoble' _exptl_crystal_density_diffrn 3.845 _pd_meas_2theta_range_inc 0.050000 _pd_meas_2theta_range_max 160.00000 _pd_meas_2theta_range_min 0.00000 _pd_meas_number_of_points 3201 _pd_meas_special_details ' ?' _pd_proc_2theta_range_inc 0.050000 _pd_proc_2theta_range_max 159.9185 _pd_proc_2theta_range_min -0.0815 _pd_proc_ls_prof_R_factor 6.2310 _pd_proc_ls_prof_wR_expected 4.4465 _pd_proc_ls_prof_wR_factor 8.2596 _pd_proc_wavelength 1.593800 _refine_ls_number_parameters 61 _refine_ls_number_reflns 235 _refine_ls_number_restraints 0 _refine_ls_R_I_factor 3.5839 _iucr_refine_instructions_details ; Fullprof .pcr file, modified to fit inside 80 columns followed by the .dat file COMM Li3MgNb2O6 Fddd + MgO Fm3m neutrons ! Current global Chi2 (Bragg contrib.) = 3.562 ! Files => DAT-file: limg-n.dat, PCR-file: limg-n !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 1 5 2 31 2 0 1 1 0 0 1 0 0 0 0 0 0 0 0 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana 0 0 1 0 2 0 4 0 0 1 1 -1 0 1 2 0 0 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 1.593800 1.593800 0.00000 90.000 12.0000 0.0000 0.0000 80.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 30 0.01 0.20 0.20 0.20 0.20 0.0000 0.050000 160.0000 0.000 0.000 ! !2Theta/TOF/E(Kev) Background for Pattern# 1 8.4000 60.0000 0.00 11.0500 63.7886 321.00 12.0500 71.6099 331.00 13.5500 60.7238 341.00 16.0500 54.1437 351.00 22.9500 55.7599 361.00 26.0000 53.8433 371.00 27.3500 59.7569 381.00 28.8500 60.8692 391.00 30.2500 57.7930 401.00 31.6000 53.1694 411.00 34.5500 48.3813 421.00 36.0000 47.7961 431.00 37.1000 44.3007 441.00 42.6500 45.7754 451.00 46.9500 46.3853 461.00 48.6500 48.0249 471.00 49.9000 51.2644 481.00 54.7500 52.7501 491.00 62.1000 60.0499 501.00 66.5500 57.6721 511.00 67.7000 59.0113 521.00 68.3500 56.2853 531.00 73.5000 56.9665 541.00 84.1500 50.4933 551.00 89.6000 53.7211 561.00 90.5000 52.0872 571.00 93.0000 56.8632 581.00 106.3500 56.3576 591.00 125.0000 60.4896 601.00 159.8000 54.6848 611.00 ! ! Excluded regions (LowT HighT) for Pattern# 1 0.00 10.00 160.00 170.00 ! ! 61 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 0.08154 21.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 !----------------------------------------------------------------------- -------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 3.58 !----------------------------------------------------------------------- -------- Li3MgNb2O6 ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 9 0 0 1.0 0.0 0.0 0 0 0 0 0 2067.039 0 5 0 ! F D D D <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes Li1 Li 0.12500 0.12500 0.93106 0.32066 0.36106 0 0 0 0 0.00 0.00 141.00 201.00 231.00 Mg1 Mg 0.12500 0.12500 0.93106 0.32066 0.13894 0 0 0 0 0.00 0.00 141.00 201.00 -231.00 Li2 Li 0.12500 0.62500 0.12500 0.32066 0.18920 0 0 0 0 0.00 0.00 0.00 201.00 241.00 Mg2 Mg 0.12500 0.62500 0.12500 0.32066 0.06080 0 0 0 0 0.00 0.00 0.00 201.00 -241.00 Mg3 Mg 0.12500 0.12500 0.78912 0.32066 0.30090 0 0 0 0 0.00 0.00 151.00 201.00 251.00 Li3 Li 0.12500 0.12500 0.78912 0.32066 0.19910 0 0 0 0 0.00 0.00 151.00 201.00 -251.00 Nb Nb 0.12500 0.12500 0.12500 0.80091 0.25000 0 0 0 0 0.00 0.00 0.00 211.00 0.00 O1 O 0.12855 0.36705 0.20561 0.61531 1.00000 0 0 0 0 161.00 171.00 181.00 221.00 0.00 O2 O 0.39413 0.62500 0.12500 0.61531 0.50000 0 0 0 0 191.00 0.00 0.00 221.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.26742E-01 0.10242 0.00000 0.00000 0.00000 0.00000 0 11.00000 31.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.106878 -0.170022 0.202779 0.001026 0.000000 0.000000 0.000000 0 41.000 51.000 61.000 131.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 8.557062 5.893466 17.701342 90.000000 90.000000 90.000000 91.00000 101.00000 111.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.13058 0.03464 0.00000 0.00000 0.00 0.00 71.00 81.00 0.00 0.00 !------------------------------------------------------------------------------- ! Data for PHASE number: 2 ==> Current R_Bragg for Pattern# 1: 0.27 !------------------------------------------------------------------------------- MgO ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 0 0 0 1.0 0.0 0.0 2 2 0 0 0 0.000 0 5 0 ! F M 3 M <--Space group symbol !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.19626E-05 0.24619 0.00000 0.00000 0.00000 0.00000 0 0.00000 261.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.068388 -0.121144 0.165610 0.000000 0.000000 0.000000 0.000000 0 271.000 281.000 291.000 0.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 4.208731 4.208731 4.208731 90.000000 90.000000 90.000000 121.00000 121.00000 121.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.10021 -0.00542 0.00000 0.00000 0.00 0.00 301.00 311.00 0.00 0.00 ! 2Th1/TOF1 2Th2/TOF2 Pattern to plot 10.000 160.000 1 Fullprof .dat file 0. 0.05 160. 2 57 3 60 3 57 3 52 3 45 3 43 3 45 3 42 3 32 3 29 3 28 3 24 3 22 3 18 3 21 3 21 3 17 3 18 3 19 3 18 3 14 3 16 3 18 3 13 3 12 3 18 3 13 3 14 3 12 3 8 3 13 3 15 3 9 3 8 3 8 3 8 3 11 3 8 3 8 3 9 3 10 3 8 3 8 3 11 3 8 3 6 3 6 3 7 3 7 3 7 3 6 4 8 4 8 4 7 4 6 4 9 4 7 4 6 4 7 4 6 4 7 4 6 4 7 4 6 4 6 4 7 4 6 4 5 4 6 4 7 4 7 4 9 4 10 4 13 4 16 4 16 4 17 4 18 4 21 4 27 4 27 4 32 4 38 4 34 4 35 4 41 4 44 4 46 4 45 4 50 4 52 4 51 4 50 4 55 4 57 4 56 4 61 4 55 4 57 4 58 4 53 5 60 5 60 5 60 5 61 5 61 5 62 5 70 5 72 5 68 5 64 5 73 5 70 5 64 5 67 5 69 5 69 5 71 5 70 5 68 5 70 5 68 5 71 5 68 5 68 5 75 5 79 5 69 5 68 5 67 5 67 5 72 5 64 5 68 5 69 5 69 5 70 5 66 5 63 5 65 5 65 5 69 5 64 5 67 5 73 5 69 5 64 5 68 5 62 5 59 5 59 5 59 5 59 5 63 5 64 5 58 5 59 5 61 5 56 5 61 5 61 5 57 5 59 5 60 5 56 5 62 5 59 5 54 5 58 5 66 5 62 5 55 5 56 5 56 5 52 5 53 5 58 5 62 5 62 5 59 5 60 5 65 5 64 5 59 5 59 5 56 5 57 5 65 5 64 5 64 5 58 5 63 5 59 5 57 5 56 5 58 5 61 5 62 5 66 5 58 6 57 5 67 5 63 5 62 5 60 5 57 5 63 5 65 5 58 5 63 5 68 5 60 5 59 5 61 5 62 5 60 5 59 5 69 5 69 5 61 5 65 5 63 5 69 5 67 5 57 5 65 5 66 5 69 5 70 5 67 5 74 5 68 5 71 5 72 5 67 5 81 5 70 5 64 5 75 5 76 5 68 5 76 5 65 5 65 5 66 5 72 5 72 5 72 5 77 5 66 5 66 5 75 5 64 5 61 5 62 5 65 5 71 5 63 5 66 5 69 5 67 5 61 5 64 5 57 5 58 5 58 5 62 5 66 5 64 5 61 5 61 5 61 5 62 5 67 5 63 5 56 5 63 5 67 5 61 5 61 5 56 5 60 5 58 5 56 5 59 5 56 5 60 5 59 5 59 5 58 5 57 5 52 5 60 5 62 5 53 5 57 5 62 5 58 5 57 5 54 5 56 5 58 5 56 5 56 5 59 5 57 5 55 5 62 5 56 5 56 5 63 5 62 5 54 5 59 5 58 5 51 5 57 5 52 5 56 5 54 5 53 5 46 5 50 5 54 5 52 5 53 5 54 5 57 5 53 5 56 5 56 5 54 5 53 5 56 5 53 5 53 5 51 5 54 5 56 5 54 5 54 5 56 5 62 5 54 5 47 5 54 5 55 5 51 5 53 5 55 5 56 5 50 5 51 5 55 5 53 5 58 5 53 5 58 5 55 5 55 5 57 5 56 5 60 5 58 5 55 5 53 5 52 5 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5 99 5 98 6 95 5 91 5 91 5 82 5 86 5 89 5 80 5 86 5 93 5 103 5 126 5 141 5 179 5 227 5 260 5 279 5 306 5 292 5 256 5 215 5 190 5 164 5 143 5 122 5 124 5 152 5 196 5 265 5 386 5 517 5 641 5 698 5 705 5 643 5 553 5 455 5 337 5 256 5 203 5 163 5 154 5 163 5 181 5 211 5 246 5 295 5 343 5 385 5 408 5 421 6 438 5 453 5 438 5 438 5 391 5 351 5 296 5 252 5 211 5 175 5 152 5 130 5 110 5 102 5 97 5 107 5 111 5 104 5 100 5 115 5 124 5 125 5 114 5 121 5 121 5 113 5 114 5 113 5 108 5 100 5 93 5 82 5 82 5 72 5 76 5 74 5 67 5 69 5 62 5 60 5 63 5 63 5 61 5 60 5 58 5 62 5 59 5 65 5 64 5 62 5 58 5 60 5 61 5 64 5 64 5 63 5 66 5 61 5 61 5 65 5 58 5 55 5 61 5 55 5 67 5 66 5 63 5 65 5 64 5 64 5 64 5 68 5 74 5 73 5 68 5 67 5 70 5 70 5 72 5 68 5 65 5 64 5 60 5 66 5 63 5 61 5 60 5 60 5 62 5 64 5 62 5 59 5 55 5 67 5 71 5 63 5 68 5 69 5 68 5 62 5 72 5 65 5 68 5 66 5 66 5 64 5 66 5 67 5 61 5 66 5 64 5 67 5 69 5 63 5 67 5 70 5 68 5 63 5 65 5 65 5 59 5 62 5 61 5 62 5 63 5 62 5 61 5 62 5 65 5 64 5 62 5 70 5 65 5 74 5 71 5 70 5 68 5 68 5 67 5 62 5 63 5 63 5 66 5 63 5 61 5 69 5 64 5 61 5 62 5 59 5 60 5 58 5 57 5 62 5 62 5 55 5 60 5 60 5 60 5 64 5 58 5 57 5 58 5 59 5 59 5 66 5 59 5 61 5 59 5 63 5 63 5 55 5 61 5 61 5 61 5 62 5 59 5 57 5 61 5 53 5 55 5 58 5 61 5 59 5 56 5 62 5 58 5 58 5 60 5 53 5 59 5 59 5 60 5 60 5 65 5 59 5 65 5 63 5 56 5 60 5 62 5 62 5 59 5 56 5 56 5 64 5 64 5 69 5 66 5 67 5 70 5 66 5 63 5 66 5 75 5 76 5 73 5 76 5 78 5 74 5 71 5 73 5 72 5 69 5 67 5 66 5 71 5 63 5 68 5 68 5 59 5 59 5 62 5 62 5 59 5 58 5 58 5 62 5 59 5 61 5 62 5 65 5 66 5 65 5 69 5 72 5 78 5 76 5 80 5 80 5 78 5 82 5 83 5 70 5 77 5 77 5 75 5 76 5 69 5 63 5 63 5 67 5 64 5 64 5 67 5 61 5 60 5 63 5 69 5 67 5 64 5 68 5 67 5 68 5 68 5 67 5 65 5 58 5 65 5 66 5 69 5 67 5 63 5 66 5 63 5 60 5 64 5 65 5 63 5 61 5 66 5 68 5 66 5 67 5 72 5 86 5 102 5 120 5 130 5 136 5 143 5 156 5 153 5 150 5 146 5 129 5 117 5 98 5 88 5 78 5 74 5 68 5 67 5 74 5 64 5 73 5 77 5 83 5 93 5 96 5 115 5 129 5 150 5 179 5 203 5 228 5 259 5 293 5 314 5 348 5 355 5 363 5 349 5 352 5 335 5 301 5 284 5 258 5 224 5 193 5 166 5 138 5 125 5 110 5 91 5 91 5 78 5 81 5 79 5 72 5 65 5 78 5 75 5 72 5 77 5 67 5 70 5 72 5 74 5 75 5 73 5 74 5 76 5 78 5 89 5 100 5 117 5 120 5 136 5 159 5 173 5 211 5 237 5 237 5 238 5 243 5 228 5 224 5 207 5 189 5 155 5 125 5 113 5 99 5 94 5 90 5 85 5 94 5 100 5 103 5 118 5 142 5 168 5 216 5 265 5 329 5 403 5 447 5 512 5 567 6 635 5 675 5 726 5 763 5 762 5 737 5 716 5 688 5 645 5 601 5 528 5 444 5 373 5 295 5 247 5 180 5 150 5 115 5 101 5 84 5 84 5 79 5 74 5 82 5 82 5 74 5 75 5 77 5 82 5 71 5 74 5 81 5 77 5 75 5 73 5 78 5 74 5 74 5 70 5 77 5 71 5 78 5 78 5 85 5 96 5 96 5 102 5 98 5 107 5 110 5 125 5 130 5 138 5 147 5 147 5 149 5 158 5 155 5 158 5 156 5 161 5 151 5 147 5 138 5 140 5 130 5 125 5 127 5 112 5 97 5 86 5 97 5 88 5 77 5 72 5 70 5 71 5 67 5 66 5 68 5 68 5 63 5 64 5 66 5 57 5 62 5 66 5 66 5 52 5 62 5 60 5 54 5 53 5 57 5 60 5 60 5 57 5 56 5 57 6 65 5 63 5 56 5 54 5 61 5 59 5 60 5 58 5 58 5 61 5 57 5 58 5 61 5 58 5 62 5 64 5 58 5 60 5 59 5 64 5 64 5 63 5 62 5 63 5 67 5 70 5 69 5 64 5 61 5 66 5 69 5 62 5 67 5 70 5 63 5 69 5 71 5 63 5 61 5 60 5 62 5 60 5 65 5 58 5 54 5 60 5 65 5 64 5 60 5 60 5 53 5 59 5 55 5 57 5 61 5 62 5 63 5 57 5 56 5 60 5 61 5 59 5 60 5 61 5 63 5 60 5 60 5 61 5 59 5 59 5 66 5 64 5 72 5 70 5 71 5 78 5 87 5 83 5 86 5 83 5 92 5 102 5 102 5 107 5 113 5 112 5 112 5 125 5 134 5 132 5 129 5 127 5 138 5 130 5 125 5 127 5 135 5 122 5 127 5 110 5 120 5 106 5 107 5 102 5 102 5 93 5 90 5 105 5 92 5 87 5 85 5 85 5 83 5 79 5 76 5 77 5 74 5 75 5 68 5 76 5 67 5 66 5 66 5 65 5 60 5 66 5 55 5 59 5 56 5 62 5 58 5 59 5 58 5 59 5 63 5 58 5 57 5 64 5 55 5 66 5 57 5 63 5 64 5 60 5 60 5 67 5 62 5 65 5 68 5 66 5 65 5 65 5 68 5 62 5 70 5 64 5 67 5 68 5 57 5 68 5 65 5 59 5 64 5 64 5 62 5 54 5 57 5 64 5 64 5 63 5 66 5 62 5 70 5 69 5 67 5 62 5 66 5 72 5 68 5 64 5 67 5 66 5 74 5 80 5 79 5 71 5 70 5 75 5 78 5 72 5 71 5 72 5 76 5 72 5 73 5 74 5 73 5 80 5 72 5 75 5 76 5 70 5 65 5 66 5 66 5 68 5 65 5 68 5 67 5 69 5 64 5 63 5 64 5 72 5 62 5 63 5 60 5 60 5 66 5 57 5 67 5 64 5 66 5 63 5 64 5 63 5 66 5 65 5 65 5 65 5 68 5 68 5 66 5 69 5 75 5 73 5 76 5 73 5 68 5 68 5 68 5 72 5 65 5 69 5 69 5 67 5 67 5 64 5 69 5 63 4 66 4 67 4 65 4 68 4 67 4 70 4 64 4 68 4 60 4 70 4 73 4 63 4 60 4 68 4 75 4 69 4 72 4 70 4 73 4 69 4 69 4 69 4 79 4 67 4 65 4 67 4 69 4 71 4 64 4 62 4 71 4 68 4 65 4 57 4 62 4 59 4 62 4 61 4 54 4 61 4 61 4 69 4 62 4 66 4 63 4 61 4 57 4 53 4 57 4 58 4 69 3 58 3 72 3 71 3 73 3 61 3 65 3 70 3 67 3 69 3 71 3 67 3 69 3 71 3 77 3 70 3 88 3 86 3 80 3 94 3 80 3 87 3 84 3 93 3 104 3 105 3 98 3 95 3 100 3 113 3 115 3 131 3 120 3 133 3 133 3 138 3 160 3 151 3 156 3 156 3 156 3 156 3 150 3 167 3 172 3 158 3 146 3 163 3 168 3 170 3 172 2 159 2 166 2 157 2 160 2 153 2 141 2 141 2 131 2 115 2 120 2 120 2 109 2 102 2 114 2 106 2 93 2 93 2 88 2 89 2 93 2 86 2 74 2 84 2 77 2 82 2 79 2 80 2 79 2 73 2 77 2 71 2 73 2 69 2 75 2 64 2 65 2 71 2 70 2 68 2 71 2 69 2 69 2 65 2 72 2 72 2 67 2 71 2 71 2 75 2 78 1 75 1 68 1 70 1 68 1 64 1 64 1 64 1 68 1 77 1 59 1 60 1 72 1 69 1 65 1 64 1 78 1 70 1 71 1 77 1 58 1 81 1 72 1 61 1 61 1 72 1 69 1 81 1 71 1 77 1 81 1 79 1 85 1 98 1 81 1 89 1 105 1 87 1 95 1 113 1 115 1 96 1 111 1 115 1 96 1 105 1 123 1 135 1 131 1 103 1 125 ; _cod_data_source_file Li3Mg2NbO6-N.cif _cod_data_source_block Li3Mg2NbO6-neutron _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas ; _cod_original_sg_symbol_H-M 'F d d d' _cod_database_code 3500054 _pd_proc_ls_prof_cr_factor 14.0345 _pd_proc_ls_prof_cwr_factor 14.2709 _pd_proc_ls_prof_cwr_expected 7.6826 _pd_proc_ls_prof_chi2 3.4505 _pd_proc_ls_prof_echi2 3.5252 loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_info _publ_manuscript_incl_extra_defn '_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no '_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no '_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y+1/4,-z+1/4 -x+1/4,y,-z+1/4 -x+1/4,-y+1/4,z -x,-y,-z -x,y+3/4,z+3/4 x+3/4,-y,z+3/4 x+3/4,y+3/4,-z x+1/2,y+1/2,z x+1/2,-y+3/4,-z+1/4 -x+3/4,y+1/2,-z+1/4 -x+3/4,-y+3/4,z -x+1/2,-y+1/2,-z -x+1/2,y+1/4,z+3/4 x+1/4,-y+1/2,z+3/4 x+1/4,y+1/4,-z x+1/2,y,z+1/2 x+1/2,-y+1/4,-z+3/4 -x+3/4,y,-z+3/4 -x+3/4,-y+1/4,z+1/2 -x+1/2,-y,-z+1/2 -x+1/2,y+3/4,z+1/4 x+1/4,-y,z+1/4 x+1/4,y+3/4,-z+1/2 x,y+1/2,z+1/2 x,-y+3/4,-z+3/4 -x+1/4,y+1/2,-z+3/4 -x+1/4,-y+3/4,z+1/2 -x,-y+1/2,-z+1/2 -x,y+1/4,z+1/4 x+3/4,-y+1/2,z+1/4 x+3/4,y+1/4,-z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Nb Nb Uiso 0.12500 0.12500 0.12500 1.000 0.0101(9) . . . . Mg3 Mg Uiso 0.12500 0.12500 0.7891(4) 0.602(4) 0.0041(13) . . . . O1 O Uiso 0.1286(2) 0.3671(4) 0.20561(17) 1.000 0.0078(3) . . . . O2 O Uiso 0.3941(3) 0.62500 0.12500 1.000 0.0078(3) . . . . Mg1 Mg Uiso 0.12500 0.12500 0.931(7) 0.278(4) 0.0041(13) . . . . Mg2 Mg Uiso 0.12500 0.62500 0.12500 0.243(7) 0.0041(13) . . . . Li1 Li Uiso 0.12500 0.12500 0.931(7) 0.722(4) 0.0041(13) . . . . Li2 Li Uiso 0.12500 0.62500 0.12500 0.757(7) 0.0041(13) . . . . Li3 Li Uiso 0.12500 0.12500 0.7891(4) 0.398(4) 0.0041(13) . . . . loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Li -0.19000 V.F._Sears_Neutron_News_3_26_(1992) Mg 0.53750 V.F._Sears_Neutron_News_3_26_(1992) Nb 0.70540 V.F._Sears_Neutron_News_3_26_(1992) O 0.58030 V.F._Sears_Neutron_News_3_26_(1992) 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Nb O1 90.01(11) . . 2_555 yes O1 Nb O1 178.25(7) . . 3_555 yes O1 Nb O1 90.02(11) . . 4_555 yes O1 Nb O2 90.88(5) . . 25_445 yes O1 Nb O2 89.13(5) . . 26_555 yes O1 Nb O1 90.02(11) 2_555 . 3_555 yes O1 Nb O1 178.25(7) 2_555 . 4_555 yes O1 Nb O2 89.13(5) 2_555 . 25_445 yes O1 Nb O2 90.88(5) 2_555 . 26_555 yes O1 Nb O1 90.01(11) 3_555 . 4_555 yes O1 Nb O2 90.88(5) 3_555 . 25_445 yes O1 Nb O2 89.13(5) 3_555 . 26_555 yes O1 Nb O2 89.13(5) 4_555 . 25_445 yes O1 Nb O2 90.88(5) 4_555 . 26_555 yes O2 Nb O2 180.00 25_445 . 26_555 yes O2 Mg1 O2 113(6) 6_446 . 29_556 yes O1 Mg2 O1 178.31(7) 2_565 . 4_555 yes O1 Mg2 O1 178.31(7) . . 3_565 yes O1 Mg2 O1 93.63(11) 3_565 . 4_555 yes O1 Mg2 O1 93.63(11) . . 2_565 yes O1 Mg2 O1 86.40(11) . . 4_555 yes O1 Mg2 O1 86.40(11) 2_565 . 3_565 yes O1 Mg3 O1 91.85(16) 6_446 . 10_555 yes O1 Mg3 O1 91.70(16) 6_446 . 9_545 yes O1 Mg3 O1 91.6(3) 9_545 . 10_555 yes O1 Mg3 O1 174.9(4) 6_446 . 29_556 yes O1 Mg3 O2 82.88(16) 6_446 . 29_556 yes O1 Mg3 O2 174.48(11) 9_545 . 6_446 yes O1 Mg3 O2 90.16(7) 10_555 . 6_446 yes O1 Mg3 O2 82.88(16) 29_556 . 6_446 yes O2 Mg3 O2 88.6(3) 6_446 . 29_556 yes O1 Mg3 O2 93.46(18) 6_446 . 6_446 yes O1 Mg3 O1 91.70(16) 10_555 . 29_556 yes O1 Mg3 O1 91.85(16) 9_545 . 29_556 yes O1 Mg3 O2 90.16(7) 9_545 . 29_556 yes O1 Mg3 O2 174.48(11) 10_555 . 29_556 yes O1 Mg3 O2 93.46(18) 29_556 . 29_556 yes Nb O1 Mg3 93.57(16) . . 29_556 yes Nb O1 Mg2 91.79(12) . . . yes Nb O1 Mg3 178.11(12) . . 9_554 yes Mg3 O1 Mg3 88.15(16) 9_554 . 29_556 yes Nb O2 Mg3 94.41(7) 25_555 . 23_554 yes Mg3 O2 Mg3 171.17(14) 23_554 . 29_556 yes Nb O2 Mg1 95.3(2) 25_555 . 23_554 yes Mg1 O2 Mg1 169.5(8) 23_554 . 29_556 yes Nb O2 Mg3 94.41(7) 25_555 . 29_556 yes Nb O2 Mg1 95.3(2) 25_555 . 29_556 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Nb O1 2.018(3) . . yes Nb O1 2.018(3) . 2_555 yes Nb O1 2.018(3) . 3_555 yes Nb O1 2.018(3) . 4_555 yes Nb O2 1.976(3) . 25_445 yes Nb O2 1.976(3) . 26_555 yes Mg1 O2 1.78(7) . 29_556 yes Mg1 O2 1.78(7) . 6_446 yes Mg2 O1 2.085(3) . . yes Mg2 O1 2.085(3) . 2_565 yes Mg2 O1 2.085(3) . 4_555 yes Mg2 O1 2.085(3) . 3_565 yes Mg3 O2 2.124(5) . 29_556 yes Mg3 O1 2.1111(17) . 6_446 yes Mg3 O2 2.124(5) . 6_446 yes Mg3 O1 2.120(6) . 9_545 yes Mg3 O1 2.120(6) . 10_555 yes Mg3 O1 2.1111(17) . 29_556 yes