# generated using pymatgen data_Ca9LaTi8Mn2O30 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43177420 _cell_length_b 5.50639093 _cell_length_c 38.57845856 _cell_angle_alpha 89.95365134 _cell_angle_beta 89.98801389 _cell_angle_gamma 89.92208176 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca9LaTi8Mn2O30 _chemical_formula_sum 'Ca18 La2 Ti16 Mn4 O60' _cell_volume 1153.85986387 _cell_formula_units_Z 2 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 0.01077500 0.95984800 0.14998200 1.0 Ca Ca1 1 0.01354100 0.96027500 0.35055900 1.0 Ca Ca2 1 0.01051600 0.96260200 0.55082800 1.0 Ca Ca3 1 0.01209100 0.96241800 0.75031500 1.0 Ca Ca4 1 0.01243000 0.96207800 0.94977800 1.0 Ca Ca5 1 0.49028000 0.45808200 0.35053400 1.0 Ca Ca6 1 0.48778400 0.45865500 0.15000700 1.0 Ca Ca7 1 0.48965400 0.45736600 0.74962600 1.0 Ca Ca8 1 0.49061600 0.45804500 0.95056100 1.0 Ca Ca9 1 0.51260400 0.54135100 0.05003400 1.0 Ca Ca10 1 0.51304000 0.54099300 0.25022300 1.0 Ca Ca11 1 0.51041600 0.54364400 0.65074500 1.0 Ca Ca12 1 0.50993300 0.54030000 0.44718300 1.0 Ca Ca13 1 0.98929100 0.03994200 0.04995000 1.0 Ca Ca14 1 0.98959600 0.03971400 0.25021200 1.0 Ca Ca15 1 0.98780400 0.03737700 0.44785900 1.0 Ca Ca16 1 0.98887300 0.03714200 0.65001600 1.0 Ca Ca17 1 0.98675800 0.03613200 0.85008200 1.0 La La18 1 0.49447900 0.46786000 0.55090900 1.0 La La19 1 0.50453700 0.53342300 0.85006900 1.0 Ti Ti20 1 0.00022500 0.49946900 0.49812100 1.0 Ti Ti21 1 0.00726700 0.49883700 0.00078500 1.0 Ti Ti22 1 0.00026400 0.49950900 0.19997000 1.0 Ti Ti23 1 0.99934000 0.49885100 0.39862800 1.0 Ti Ti24 1 0.99779600 0.50098100 0.60179800 1.0 Ti Ti25 1 0.99920400 0.49885400 0.79866500 1.0 Ti Ti26 1 0.49681600 0.99968100 0.09949200 1.0 Ti Ti27 1 0.50775200 0.00003400 0.99933800 1.0 Ti Ti28 1 0.50581500 0.00101500 0.30005900 1.0 Ti Ti29 1 0.49826800 0.99892900 0.49820500 1.0 Ti Ti30 1 0.50453700 0.99995500 0.70063000 1.0 Ti Ti31 1 0.50107500 0.99976000 0.19988000 1.0 Ti Ti32 1 0.99751200 0.50034900 0.10029200 1.0 Ti Ti33 1 0.00798600 0.49933200 0.29990800 1.0 Ti Ti34 1 0.00140000 0.49872600 0.70002100 1.0 Ti Ti35 1 0.99872800 0.49858900 0.90184200 1.0 Mn Mn36 1 0.50140600 0.99967300 0.39942200 1.0 Mn Mn37 1 0.49767100 0.99976100 0.60107700 1.0 Mn Mn38 1 0.49836700 0.99969700 0.90049500 1.0 Mn Mn39 1 0.49891100 0.99972900 0.79939200 1.0 O O40 1 0.08217600 0.48036500 0.04998500 1.0 O O41 1 0.08114900 0.48065400 0.25010600 1.0 O O42 1 0.07948700 0.47977900 0.45033600 1.0 O O43 1 0.08147300 0.47866000 0.65024500 1.0 O O44 1 0.06502500 0.48456000 0.84990500 1.0 O O45 1 0.21453300 0.21516500 0.10870700 1.0 O O46 1 0.21211200 0.21474500 0.30883200 1.0 O O47 1 0.21693500 0.21748600 0.50873200 1.0 O O48 1 0.21135800 0.21516000 0.70870400 1.0 O O49 1 0.21957000 0.22033700 0.90856400 1.0 O O50 1 0.21381300 0.21550400 0.19137100 1.0 O O51 1 0.21475800 0.21641200 0.39151400 1.0 O O52 1 0.21583200 0.21946200 0.59118300 1.0 O O53 1 0.22005800 0.21949700 0.79148000 1.0 O O54 1 0.21031000 0.21556100 0.99127400 1.0 O O55 1 0.28541600 0.71451400 0.10873900 1.0 O O56 1 0.28445900 0.71510100 0.19137500 1.0 O O57 1 0.28377100 0.71333600 0.30883400 1.0 O O58 1 0.28373200 0.71334400 0.39171700 1.0 O O59 1 0.27745100 0.71767400 0.59224400 1.0 O O60 1 0.28474300 0.71368300 0.70828200 1.0 O O61 1 0.28636700 0.71503900 0.79197100 1.0 O O62 1 0.28077800 0.71982800 0.50765700 1.0 O O63 1 0.28551900 0.71456800 0.90811900 1.0 O O64 1 0.28306800 0.71418100 0.99141800 1.0 O O65 1 0.41758800 0.98045700 0.05039800 1.0 O O66 1 0.41822600 0.98027300 0.25031300 1.0 O O67 1 0.41815100 0.98186000 0.64938600 1.0 O O68 1 0.41984700 0.98296700 0.44956300 1.0 O O69 1 0.42075400 0.99045400 0.85091700 1.0 O O70 1 0.58131900 0.01856100 0.35051700 1.0 O O71 1 0.58116800 0.01945300 0.15020600 1.0 O O72 1 0.57914100 0.01074800 0.55036700 1.0 O O73 1 0.58608100 0.01971000 0.74781500 1.0 O O74 1 0.58370300 0.01911100 0.95136600 1.0 O O75 1 0.71204500 0.28684900 0.00874200 1.0 O O76 1 0.71545900 0.28516800 0.09132000 1.0 O O77 1 0.71437500 0.28525700 0.20878900 1.0 O O78 1 0.71269500 0.28372700 0.29167500 1.0 O O79 1 0.71469800 0.28875500 0.60826200 1.0 O O80 1 0.71869900 0.28375300 0.40845900 1.0 O O81 1 0.71090800 0.28752700 0.49190800 1.0 O O82 1 0.71437600 0.28809200 0.69125700 1.0 O O83 1 0.71886800 0.28142000 0.80740200 1.0 O O84 1 0.71980700 0.28117900 0.89250600 1.0 O O85 1 0.78402800 0.78485700 0.00896800 1.0 O O86 1 0.78515500 0.78493200 0.20880000 1.0 O O87 1 0.78509000 0.78162200 0.40869400 1.0 O O88 1 0.78178500 0.77947400 0.60857400 1.0 O O89 1 0.78136500 0.78299400 0.80865000 1.0 O O90 1 0.78627800 0.78451200 0.09127100 1.0 O O91 1 0.78642900 0.78373800 0.69095900 1.0 O O92 1 0.78373300 0.78473100 0.29153700 1.0 O O93 1 0.78083100 0.78343300 0.49152300 1.0 O O94 1 0.78128500 0.78201800 0.89127200 1.0 O O95 1 0.91780800 0.51941000 0.14999000 1.0 O O96 1 0.91897400 0.51929100 0.34992700 1.0 O O97 1 0.93213300 0.51669400 0.54976900 1.0 O O98 1 0.91921200 0.52168300 0.75003900 1.0 O O99 1 0.91874000 0.52169500 0.95007400 1.0