# generated using pymatgen data_Ca7MgTiMn7O20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.92458152 _cell_length_b 11.17449762 _cell_length_c 16.94339874 _cell_angle_alpha 108.98419167 _cell_angle_beta 109.21151176 _cell_angle_gamma 90.50018247 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca7MgTiMn7O20 _chemical_formula_sum 'Ca28 Mg4 Ti4 Mn28 O80' _cell_volume 1831.37831239 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.30628016 0.06474601 0.60548785 1.0 Ca Ca1 1 0.30834293 0.56519038 0.60789759 1.0 Ca Ca2 1 0.80808159 0.06263047 0.60526125 1.0 Ca Ca3 1 0.80192739 0.55911077 0.11042714 1.0 Ca Ca4 1 0.80628108 0.56495991 0.60860255 1.0 Ca Ca5 1 0.19551215 0.43279282 0.38969994 1.0 Ca Ca6 1 0.20229563 0.43681308 0.89481263 1.0 Ca Ca7 1 0.19399353 0.93549812 0.38759738 1.0 Ca Ca8 1 0.19247860 0.94105134 0.89324711 1.0 Ca Ca9 1 0.69504803 0.43326555 0.39167344 1.0 Ca Ca10 1 0.68874096 0.42959924 0.89025962 1.0 Ca Ca11 1 0.69121171 0.93389163 0.38969002 1.0 Ca Ca12 1 0.69306213 0.93914112 0.88964829 1.0 Ca Ca13 1 0.05405958 0.29479528 0.11213031 1.0 Ca Ca14 1 0.05179684 0.29008749 0.60567349 1.0 Ca Ca15 1 0.05661599 0.79508627 0.60865057 1.0 Ca Ca16 1 0.55503345 0.29992550 0.11166669 1.0 Ca Ca17 1 0.55730033 0.29299814 0.60658065 1.0 Ca Ca18 1 0.54610108 0.78426505 0.11244549 1.0 Ca Ca19 1 0.55667836 0.79233001 0.60727980 1.0 Ca Ca20 1 0.44221845 0.20314176 0.38652729 1.0 Ca Ca21 1 0.44833863 0.20961808 0.89255310 1.0 Ca Ca22 1 0.44323819 0.70622548 0.38739164 1.0 Ca Ca23 1 0.43254477 0.70245371 0.88542247 1.0 Ca Ca24 1 0.94027896 0.20307289 0.38687136 1.0 Ca Ca25 1 0.94834825 0.20131962 0.89131658 1.0 Ca Ca26 1 0.95284319 0.70641674 0.39056930 1.0 Ca Ca27 1 0.94883548 0.70596753 0.89031673 1.0 Mg Mg28 1 0.28239062 0.08271223 0.12273490 1.0 Mg Mg29 1 0.27965408 0.58067999 0.11862642 1.0 Mg Mg30 1 0.77688938 0.08846428 0.12237709 1.0 Mg Mg31 1 0.03265703 0.78578227 0.12299477 1.0 Ti Ti32 1 0.01258151 0.99633535 0.00836209 1.0 Ti Ti33 1 0.00510504 0.50259935 0.99755688 1.0 Ti Ti34 1 0.50355783 0.00328480 0.00276640 1.0 Ti Ti35 1 0.75626759 0.75540711 0.00381961 1.0 Mn Mn36 1 0.00527867 0.99636916 0.49665069 1.0 Mn Mn37 1 0.00813722 0.49979033 0.49970124 1.0 Mn Mn38 1 0.50416295 0.99722053 0.49725666 1.0 Mn Mn39 1 0.50458486 0.50064307 0.00124339 1.0 Mn Mn40 1 0.50746514 0.49899911 0.49872326 1.0 Mn Mn41 1 0.26078544 0.25265919 0.00521852 1.0 Mn Mn42 1 0.25477915 0.25104200 0.49841228 1.0 Mn Mn43 1 0.26039759 0.75166662 0.00199031 1.0 Mn Mn44 1 0.25920754 0.75057588 0.50016113 1.0 Mn Mn45 1 0.75956939 0.24408842 0.00107934 1.0 Mn Mn46 1 0.75615119 0.24891038 0.49860257 1.0 Mn Mn47 1 0.75575686 0.74668926 0.49813642 1.0 Mn Mn48 1 0.09290935 0.08885803 0.24469515 1.0 Mn Mn49 1 0.10952960 0.10307458 0.75185432 1.0 Mn Mn50 1 0.10854122 0.59870456 0.24920175 1.0 Mn Mn51 1 0.10552518 0.59071382 0.74998710 1.0 Mn Mn52 1 0.59564646 0.08896083 0.24630614 1.0 Mn Mn53 1 0.61017809 0.09901353 0.74904914 1.0 Mn Mn54 1 0.59980274 0.59568573 0.24702329 1.0 Mn Mn55 1 0.61431730 0.59211844 0.75158077 1.0 Mn Mn56 1 0.35445994 0.40590048 0.24588148 1.0 Mn Mn57 1 0.35618456 0.40134539 0.74906134 1.0 Mn Mn58 1 0.33989023 0.89957206 0.24052474 1.0 Mn Mn59 1 0.36262301 0.91057872 0.75074789 1.0 Mn Mn60 1 0.85842170 0.40540145 0.25102954 1.0 Mn Mn61 1 0.85811244 0.40094196 0.75056918 1.0 Mn Mn62 1 0.85190435 0.90620487 0.24561247 1.0 Mn Mn63 1 0.86439632 0.90648616 0.75069072 1.0 O O64 1 0.12349047 0.12114349 0.48881537 1.0 O O65 1 0.12513486 0.13003317 0.98394358 1.0 O O66 1 0.12449302 0.61803662 0.48239605 1.0 O O67 1 0.12250823 0.62218783 0.97809342 1.0 O O68 1 0.62028133 0.11731611 0.48360918 1.0 O O69 1 0.62488832 0.11783670 0.98003399 1.0 O O70 1 0.62309457 0.61688421 0.48294647 1.0 O O71 1 0.62283724 0.62615992 0.98768631 1.0 O O72 1 0.16181200 0.39428796 0.03263590 1.0 O O73 1 0.13998808 0.38296518 0.51793198 1.0 O O74 1 0.17139134 0.90659180 0.02690145 1.0 O O75 1 0.14044754 0.88104799 0.51760052 1.0 O O76 1 0.64248057 0.37086218 0.01050868 1.0 O O77 1 0.63949459 0.38140910 0.51693044 1.0 O O78 1 0.66953716 0.90003129 0.02898787 1.0 O O79 1 0.63694449 0.87850855 0.51243426 1.0 O O80 1 0.37255356 0.11828141 0.48804690 1.0 O O81 1 0.37521339 0.11490979 0.98150249 1.0 O O82 1 0.37391913 0.61497813 0.48153253 1.0 O O83 1 0.36883189 0.61949331 0.97968410 1.0 O O84 1 0.87076991 0.11237813 0.48162870 1.0 O O85 1 0.87690241 0.10601344 0.98736819 1.0 O O86 1 0.87294254 0.61351232 0.48014883 1.0 O O87 1 0.86989373 0.60165662 0.97944896 1.0 O O88 1 0.39233007 0.38154083 0.01677937 1.0 O O89 1 0.38804536 0.38413067 0.51426439 1.0 O O90 1 0.40542888 0.88001489 0.01839278 1.0 O O91 1 0.39075820 0.88610039 0.51847575 1.0 O O92 1 0.89549269 0.37957201 0.01739133 1.0 O O93 1 0.88909997 0.38480895 0.51571357 1.0 O O94 1 0.92435547 0.86607846 0.02554046 1.0 O O95 1 0.88468455 0.87883581 0.50807054 1.0 O O96 1 0.10121087 0.10719821 0.13151181 1.0 O O97 1 0.07520710 0.09255474 0.63280125 1.0 O O98 1 0.09238049 0.61276081 0.12706024 1.0 O O99 1 0.08290431 0.60011700 0.62972001 1.0 O O100 1 0.59448346 0.10599393 0.12877991 1.0 O O101 1 0.58167450 0.09448355 0.63230497 1.0 O O102 1 0.59210873 0.58815877 0.13079869 1.0 O O103 1 0.58223258 0.59818805 0.62920499 1.0 O O104 1 0.45216898 0.40123795 0.36863963 1.0 O O105 1 0.44609147 0.40708588 0.86928911 1.0 O O106 1 0.43986064 0.90533010 0.36749027 1.0 O O107 1 0.46321384 0.90134231 0.87459946 1.0 O O108 1 0.95313552 0.39874158 0.37085446 1.0 O O109 1 0.96804289 0.39761109 0.87552684 1.0 O O110 1 0.95556208 0.90460193 0.36852632 1.0 O O111 1 0.96208345 0.90604746 0.87666771 1.0 O O112 1 0.33813581 0.26245930 0.12674893 1.0 O O113 1 0.33049043 0.28850495 0.63347524 1.0 O O114 1 0.33781760 0.75971365 0.12698974 1.0 O O115 1 0.33673329 0.78130060 0.63075541 1.0 O O116 1 0.82753997 0.26977846 0.12882438 1.0 O O117 1 0.83237162 0.27819150 0.62765690 1.0 O O118 1 0.84894883 0.76897242 0.12942819 1.0 O O119 1 0.83507081 0.78358715 0.62796085 1.0 O O120 1 0.19443596 0.21173291 0.36932440 1.0 O O121 1 0.19981483 0.21795406 0.87316447 1.0 O O122 1 0.20200190 0.72291234 0.37221401 1.0 O O123 1 0.20271178 0.72720588 0.87173750 1.0 O O124 1 0.69520990 0.21666732 0.36894507 1.0 O O125 1 0.70590022 0.21061158 0.86825451 1.0 O O126 1 0.68180402 0.71071685 0.36441839 1.0 O O127 1 0.71100546 0.72665505 0.87732016 1.0 O O128 1 0.40008199 0.07482324 0.23768917 1.0 O O129 1 0.42840929 0.08750876 0.75119403 1.0 O O130 1 0.40818731 0.57940257 0.23580036 1.0 O O131 1 0.42324499 0.56572433 0.75042056 1.0 O O132 1 0.89813690 0.08109001 0.23664084 1.0 O O133 1 0.92685892 0.08242987 0.75050016 1.0 O O134 1 0.91969671 0.57602321 0.24844048 1.0 O O135 1 0.91688810 0.57701060 0.75097274 1.0 O O136 1 0.16865149 0.42482915 0.24895449 1.0 O O137 1 0.17441329 0.41630243 0.75062129 1.0 O O138 1 0.14692169 0.90907485 0.23847563 1.0 O O139 1 0.17618779 0.94026048 0.75256434 1.0 O O140 1 0.66895696 0.43667861 0.25079679 1.0 O O141 1 0.66850020 0.41598562 0.75260058 1.0 O O142 1 0.66292293 0.91649599 0.24773686 1.0 O O143 1 0.67623354 0.93646171 0.75022420 1.0